NP-MRD: Showing NP-Card for Praecoxin C (NP0025777)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-06-19 17:48:35 UTC

Updated at

2021-06-29 23:50:55 UTC

NP-MRD ID

NP0025777

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Praecoxin C

Provided By

JEOL Database JEOL Logo

Description

Praecoxin C is found in Stachyurus praecox. It was first documented in 1991 (Hatano, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119483D          

108117  0  0  0  0            999 V2000
   -3.8380   -5.5669    2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -4.4366    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -3.7655    1.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -4.4003    0.5460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8662   -3.8360   -0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -2.8832   -0.8196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7800   -2.2401   -2.2235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4893   -0.9940   -2.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    0.1141   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.1579   -1.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.2828   -2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    1.5294   -3.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    2.6246   -3.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    3.4381   -2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    3.1763   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    3.9603    0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    2.1063   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    1.8606    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.8760    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.7549    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    1.5828    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    1.5179    3.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    2.5087    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.3217    2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    2.6538    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    3.6040   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -0.0240    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    0.3395    1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -1.2437    0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.9004    0.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6693   -2.6948    1.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5763   -2.4474    2.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -2.5850    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -2.6501    0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -2.8035    2.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -1.7844    3.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -1.9385    4.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -0.9884    5.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -3.0891    4.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   -3.2629    5.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156   -4.0857    3.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -5.1667    3.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -3.9874    2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -5.0761    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -5.7422    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -6.7281    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -7.0623   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -8.0042   -1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -6.4421   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -6.7929   -0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -5.4837    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -4.9866    1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -5.3918    2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -5.3310    3.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -4.9694    1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -4.2103    1.5670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2934    4.5014   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    5.3575   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484    6.2289   -2.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    5.2541   -4.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    6.4498   -5.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    6.4014   -6.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    7.5655   -7.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    5.1826   -7.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    5.1685   -8.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    3.9977   -6.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    2.8220   -6.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    4.0268   -5.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    2.8197   -4.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -3.5264    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999   -3.9561    3.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8124   -3.0698    4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895   -3.4834    5.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9218   -1.7655    3.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8052   -0.9094    4.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -1.3363    2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032   -0.0306    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -2.2202    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -5.4662    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -3.4854   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -2.9155   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -2.1062   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    0.8680   -4.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    4.6216   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    0.0246    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    1.1223    4.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    3.0817    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    4.0152    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -1.1453    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -2.3001    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.8908    3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -0.2049    5.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -2.4585    6.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040   -5.0645    4.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -7.2183    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -8.0671   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -6.2077   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -4.9088    2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -4.5804    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    7.4135   -4.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    7.2921   -7.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    4.2190   -8.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    2.1000   -6.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053   -4.9623    3.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1423   -2.7066    5.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7093   -0.0750    3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978    0.1734    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -1.8881    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 43 44  1  0  0  0  0
 62 61  2  0  0  0  0
 18 25  2  0  0  0  0
 35 33  1  0  0  0  0
 25 23  1  0  0  0  0
 41 43  2  0  0  0  0
 23 21  2  0  0  0  0
 45 53  1  0  0  0  0
 21 20  1  0  0  0  0
 66 64  2  0  0  0  0
 20 19  2  0  0  0  0
 19 18  1  0  0  0  0
 17 18  1  0  0  0  0
 33 32  1  0  0  0  0
 11  9  1  0  0  0  0
 19 27  1  0  0  0  0
 43 35  1  0  0  0  0
  9  8  1  0  0  0  0
 53 55  1  0  0  0  0
 27 29  1  0  0  0  0
 61 60  1  0  0  0  0
  9 10  2  0  0  0  0
 35 36  2  0  0  0  0
 27 28  2  0  0  0  0
 36 37  1  0  0  0  0
  3  2  1  0  0  0  0
 60 68  2  0  0  0  0
  2 70  1  0  0  0  0
 68 66  1  0  0  0  0
 70 78  2  0  0  0  0
 44 51  2  0  0  0  0
 78 76  1  0  0  0  0
 64 62  1  0  0  0  0
 76 74  2  0  0  0  0
 51 49  1  0  0  0  0
 74 72  1  0  0  0  0
 31 30  1  0  0  0  0
 72 71  2  0  0  0  0
 71 70  1  0  0  0  0
 31 56  1  0  0  0  0
  2  1  2  0  0  0  0
 56  4  1  0  0  0  0
 74 75  1  0  0  0  0
  4  5  1  0  0  0  0
 72 73  1  0  0  0  0
  5  6  1  0  0  0  0
 76 77  1  0  0  0  0
  6 30  1  0  0  0  0
 47 48  1  0  0  0  0
 29 30  1  0  0  0  0
 49 50  1  0  0  0  0
  4  3  1  0  0  0  0
 51 52  1  0  0  0  0
  7  6  1  0  0  0  0
 41 42  1  0  0  0  0
 56 55  1  0  0  0  0
 39 40  1  0  0  0  0
 31 32  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 53 54  2  0  0  0  0
  7  8  1  0  0  0  0
 33 34  2  0  0  0  0
 49 47  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 14 15  1  0  0  0  0
 25 26  1  0  0  0  0
 47 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 69  1  0  0  0  0
 39 41  1  0  0  0  0
 14 57  1  0  0  0  0
 69 68  1  0  0  0  0
 17 11  1  0  0  0  0
 57 58  1  0  0  0  0
 60 58  1  0  0  0  0
 46 45  2  0  0  0  0
 58 59  2  0  0  0  0
 11 12  2  0  0  0  0
 66 67  1  0  0  0  0
 45 44  1  0  0  0  0
 64 65  1  0  0  0  0
 12 13  1  0  0  0  0
 62 63  1  0  0  0  0
 61100  1  0  0  0  0
 36 91  1  0  0  0  0
 46 95  1  0  0  0  0
 30 89  1  6  0  0  0
  4 79  1  6  0  0  0
  7 81  1  0  0  0  0
  7 82  1  0  0  0  0
  6 80  1  1  0  0  0
 56 99  1  1  0  0  0
 31 90  1  1  0  0  0
 12 83  1  0  0  0  0
 20 85  1  0  0  0  0
 78108  1  0  0  0  0
 71104  1  0  0  0  0
 75106  1  0  0  0  0
 73105  1  0  0  0  0
 77107  1  0  0  0  0
 48 96  1  0  0  0  0
 50 97  1  0  0  0  0
 52 98  1  0  0  0  0
 42 94  1  0  0  0  0
 40 93  1  0  0  0  0
 38 92  1  0  0  0  0
 22 86  1  0  0  0  0
 24 87  1  0  0  0  0
 26 88  1  0  0  0  0
 16 84  1  0  0  0  0
 67103  1  0  0  0  0
 65102  1  0  0  0  0
 63101  1  0  0  0  0
M  END

     RDKit          3D

108117  0  0  0  0  0  0  0  0999 V2000
   -3.8380   -5.5669    2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -4.4366    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -3.7655    1.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -4.4003    0.5460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8662   -3.8360   -0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -2.8832   -0.8196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7800   -2.2401   -2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -0.9940   -2.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    0.1141   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.1579   -1.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.2828   -2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    1.5294   -3.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    2.6246   -3.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    3.4381   -2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    3.1763   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    3.9603    0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    2.1063   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    1.8606    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.8760    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.7549    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    1.5828    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    1.5179    3.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    2.5087    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.3217    2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    2.6538    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    3.6040   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -0.0240    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    0.3395    1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -1.2437    0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.9004    0.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6693   -2.6948    1.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5763   -2.4474    2.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -2.5850    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -2.6501    0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -2.8035    2.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -1.7844    3.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -1.9385    4.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -0.9884    5.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -3.0891    4.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   -3.2629    5.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156   -4.0857    3.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -5.1667    3.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -3.9874    2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -5.0761    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -5.7422    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -6.7281    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -7.0623   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -8.0042   -1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -6.4421   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -6.7929   -0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -5.4837    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -4.9866    1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -5.3918    2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -5.3310    3.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -4.9694    1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -4.2103    1.5670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2934    4.5014   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    5.3575   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484    6.2289   -2.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    5.2541   -4.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    6.4498   -5.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    6.4014   -6.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    7.5655   -7.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    5.1826   -7.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    5.1685   -8.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    3.9977   -6.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    2.8220   -6.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    4.0268   -5.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    2.8197   -4.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -3.5264    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999   -3.9561    3.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8124   -3.0698    4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895   -3.4834    5.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9218   -1.7655    3.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8052   -0.9094    4.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -1.3363    2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032   -0.0306    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -2.2202    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -5.4662    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -3.4854   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -2.9155   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -2.1062   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    0.8680   -4.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    4.6216   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    0.0246    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    1.1223    4.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    3.0817    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    4.0152    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -1.1453    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -2.3001    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.8908    3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -0.2049    5.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -2.4585    6.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040   -5.0645    4.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -7.2183    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -8.0671   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -6.2077   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -4.9088    2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -4.5804    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    7.4135   -4.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    7.2921   -7.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    4.2190   -8.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    2.1000   -6.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053   -4.9623    3.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1423   -2.7066    5.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7093   -0.0750    3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978    0.1734    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -1.8881    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 43 44  1  0
 62 61  2  0
 18 25  2  0
 35 33  1  0
 25 23  1  0
 41 43  2  0
 23 21  2  0
 45 53  1  0
 21 20  1  0
 66 64  2  0
 20 19  2  0
 19 18  1  0
 17 18  1  0
 33 32  1  0
 11  9  1  0
 19 27  1  0
 43 35  1  0
  9  8  1  0
 53 55  1  0
 27 29  1  0
 61 60  1  0
  9 10  2  0
 35 36  2  0
 27 28  2  0
 36 37  1  0
  3  2  1  0
 60 68  2  0
  2 70  1  0
 68 66  1  0
 70 78  2  0
 44 51  2  0
 78 76  1  0
 64 62  1  0
 76 74  2  0
 51 49  1  0
 74 72  1  0
 31 30  1  0
 72 71  2  0
 71 70  1  0
 31 56  1  0
  2  1  2  0
 56  4  1  0
 74 75  1  0
  4  5  1  0
 72 73  1  0
  5  6  1  0
 76 77  1  0
  6 30  1  0
 47 48  1  0
 29 30  1  0
 49 50  1  0
  4  3  1  0
 51 52  1  0
  7  6  1  0
 41 42  1  0
 56 55  1  0
 39 40  1  0
 31 32  1  0
 37 38  1  0
 37 39  2  0
 53 54  2  0
  7  8  1  0
 33 34  2  0
 49 47  2  0
 21 22  1  0
 23 24  1  0
 14 15  1  0
 25 26  1  0
 47 46  1  0
 15 16  1  0
 15 17  2  0
 13 69  1  0
 39 41  1  0
 14 57  1  0
 69 68  1  0
 17 11  1  0
 57 58  1  0
 60 58  1  0
 46 45  2  0
 58 59  2  0
 11 12  2  0
 66 67  1  0
 45 44  1  0
 64 65  1  0
 12 13  1  0
 62 63  1  0
 61100  1  0
 36 91  1  0
 46 95  1  0
 30 89  1  6
  4 79  1  6
  7 81  1  0
  7 82  1  0
  6 80  1  1
 56 99  1  1
 31 90  1  1
 12 83  1  0
 20 85  1  0
 78108  1  0
 71104  1  0
 75106  1  0
 73105  1  0
 77107  1  0
 48 96  1  0
 50 97  1  0
 52 98  1  0
 42 94  1  0
 40 93  1  0
 38 92  1  0
 22 86  1  0
 24 87  1  0
 26 88  1  0
 16 84  1  0
 67103  1  0
 65102  1  0
 63101  1  0
M  END


  Mrv1652306192119483D          

108117  0  0  0  0            999 V2000
   -3.8380   -5.5669    2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -4.4366    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -3.7655    1.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -4.4003    0.5460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8662   -3.8360   -0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -2.8832   -0.8196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7800   -2.2401   -2.2235 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4893   -0.9940   -2.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    0.1141   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.1579   -1.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.2828   -2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    1.5294   -3.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    2.6246   -3.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    3.4381   -2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    3.1763   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    3.9603    0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    2.1063   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    1.8606    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.8760    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.7549    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    1.5828    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    1.5179    3.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    2.5087    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.3217    2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    2.6538    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    3.6040   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -0.0240    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    0.3395    1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -1.2437    0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.9004    0.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6693   -2.6948    1.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5763   -2.4474    2.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -2.5850    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -2.6501    0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -2.8035    2.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -1.7844    3.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -1.9385    4.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -0.9884    5.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -3.0891    4.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   -3.2629    5.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156   -4.0857    3.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -5.1667    3.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -3.9874    2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -5.0761    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -5.7422    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -6.7281    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -7.0623   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -8.0042   -1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -6.4421   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -6.7929   -0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -5.4837    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -4.9866    1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -5.3918    2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -5.3310    3.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -4.9694    1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -4.2103    1.5670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2934    4.5014   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    5.3575   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484    6.2289   -2.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    5.2541   -4.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    6.4498   -5.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    6.4014   -6.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    7.5655   -7.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    5.1826   -7.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    5.1685   -8.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    3.9977   -6.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    2.8220   -6.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    4.0268   -5.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    2.8197   -4.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -3.5264    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999   -3.9561    3.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8124   -3.0698    4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895   -3.4834    5.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9218   -1.7655    3.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8052   -0.9094    4.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -1.3363    2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032   -0.0306    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -2.2202    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -5.4662    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -3.4854   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -2.9155   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -2.1062   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    0.8680   -4.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    4.6216   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    0.0246    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    1.1223    4.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    3.0817    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    4.0152    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -1.1453    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -2.3001    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.8908    3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -0.2049    5.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -2.4585    6.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040   -5.0645    4.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -7.2183    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -8.0671   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -6.2077   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -4.9088    2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -4.5804    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    7.4135   -4.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    7.2921   -7.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    4.2190   -8.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    2.1000   -6.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053   -4.9623    3.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1423   -2.7066    5.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7093   -0.0750    3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978    0.1734    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -1.8881    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
 43 44  1  0  0  0  0
 62 61  2  0  0  0  0
 18 25  2  0  0  0  0
 35 33  1  0  0  0  0
 25 23  1  0  0  0  0
 41 43  2  0  0  0  0
 23 21  2  0  0  0  0
 45 53  1  0  0  0  0
 21 20  1  0  0  0  0
 66 64  2  0  0  0  0
 20 19  2  0  0  0  0
 19 18  1  0  0  0  0
 17 18  1  0  0  0  0
 33 32  1  0  0  0  0
 11  9  1  0  0  0  0
 19 27  1  0  0  0  0
 43 35  1  0  0  0  0
  9  8  1  0  0  0  0
 53 55  1  0  0  0  0
 27 29  1  0  0  0  0
 61 60  1  0  0  0  0
  9 10  2  0  0  0  0
 35 36  2  0  0  0  0
 27 28  2  0  0  0  0
 36 37  1  0  0  0  0
  3  2  1  0  0  0  0
 60 68  2  0  0  0  0
  2 70  1  0  0  0  0
 68 66  1  0  0  0  0
 70 78  2  0  0  0  0
 44 51  2  0  0  0  0
 78 76  1  0  0  0  0
 64 62  1  0  0  0  0
 76 74  2  0  0  0  0
 51 49  1  0  0  0  0
 74 72  1  0  0  0  0
 31 30  1  0  0  0  0
 72 71  2  0  0  0  0
 71 70  1  0  0  0  0
 31 56  1  0  0  0  0
  2  1  2  0  0  0  0
 56  4  1  0  0  0  0
 74 75  1  0  0  0  0
  4  5  1  0  0  0  0
 72 73  1  0  0  0  0
  5  6  1  0  0  0  0
 76 77  1  0  0  0  0
  6 30  1  0  0  0  0
 47 48  1  0  0  0  0
 29 30  1  0  0  0  0
 49 50  1  0  0  0  0
  4  3  1  0  0  0  0
 51 52  1  0  0  0  0
  7  6  1  0  0  0  0
 41 42  1  0  0  0  0
 56 55  1  0  0  0  0
 39 40  1  0  0  0  0
 31 32  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 53 54  2  0  0  0  0
  7  8  1  0  0  0  0
 33 34  2  0  0  0  0
 49 47  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 14 15  1  0  0  0  0
 25 26  1  0  0  0  0
 47 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 69  1  0  0  0  0
 39 41  1  0  0  0  0
 14 57  1  0  0  0  0
 69 68  1  0  0  0  0
 17 11  1  0  0  0  0
 57 58  1  0  0  0  0
 60 58  1  0  0  0  0
 46 45  2  0  0  0  0
 58 59  2  0  0  0  0
 11 12  2  0  0  0  0
 66 67  1  0  0  0  0
 45 44  1  0  0  0  0
 64 65  1  0  0  0  0
 12 13  1  0  0  0  0
 62 63  1  0  0  0  0
 61100  1  0  0  0  0
 36 91  1  0  0  0  0
 46 95  1  0  0  0  0
 30 89  1  6  0  0  0
  4 79  1  6  0  0  0
  7 81  1  0  0  0  0
  7 82  1  0  0  0  0
  6 80  1  1  0  0  0
 56 99  1  1  0  0  0
 31 90  1  1  0  0  0
 12 83  1  0  0  0  0
 20 85  1  0  0  0  0
 78108  1  0  0  0  0
 71104  1  0  0  0  0
 75106  1  0  0  0  0
 73105  1  0  0  0  0
 77107  1  0  0  0  0
 48 96  1  0  0  0  0
 50 97  1  0  0  0  0
 52 98  1  0  0  0  0
 42 94  1  0  0  0  0
 40 93  1  0  0  0  0
 38 92  1  0  0  0  0
 22 86  1  0  0  0  0
 24 87  1  0  0  0  0
 26 88  1  0  0  0  0
 16 84  1  0  0  0  0
 67103  1  0  0  0  0
 65102  1  0  0  0  0
 63101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025777

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)O[C@@]1([H])O[C@@]2([H])C([H])([H])OC(=O)C3=C([H])C4=C(OC(=O)C5=C(O4)C(O[H])=C(O[H])C(O[H])=C5[H])C(O[H])=C3C3=C(O[H])C(O[H])=C(O[H])C([H])=C3C(=O)O[C@@]2([H])[C@]2([H])OC(=O)C3=C([H])C(O[H])=C(O[H])C(O[H])=C3C3=C(O[H])C(O[H])=C(O[H])C([H])=C3C(=O)O[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H30O30/c49-15-1-9(2-16(50)27(15)55)42(65)78-48-41-40(76-45(68)10-3-17(51)28(56)32(60)23(10)24-11(46(69)77-41)4-18(52)29(57)33(24)61)39-22(73-48)8-71-43(66)13-7-21-38(74-47(70)14-6-20(54)31(59)36(64)37(14)72-21)35(63)26(13)25-12(44(67)75-39)5-19(53)30(58)34(25)62/h1-7,22,39-41,48-64H,8H2/t22-,39+,40-,41-,48+/m0/s1

> <INCHI_KEY>
RTQHFRKOVFGQFQ-IYPPZODASA-N

> <FORMULA>
C48H30O30

> <MOLECULAR_WEIGHT>
1086.738

> <EXACT_MASS>
1086.082189566

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
97.76576754904082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,28S,30R,31S,48S)-6,7,8,11,17,18,19,36,37,38,41,42,43-tridecahydroxy-3,14,25,33,46-pentaoxo-2,13,21,26,29,32,47-heptaoxanonacyclo[26.20.0.0^{4,9}.0^{10,24}.0^{12,22}.0^{15,20}.0^{31,48}.0^{34,39}.0^{40,45}]octatetraconta-4,6,8,10,12(22),15(20),16,18,23,34,36,38,40,42,44-pentadecaen-30-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
4.8733507503333335

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.609853457797854

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.173956331495088

> <JCHEM_PKA_STRONGEST_BASIC>
-4.587000112632006

> <JCHEM_POLAR_SURFACE_AREA>
499.94000000000017

> <JCHEM_REFRACTIVITY>
246.86990000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,28S,30R,31S,48S)-6,7,8,11,17,18,19,36,37,38,41,42,43-tridecahydroxy-3,14,25,33,46-pentaoxo-2,13,21,26,29,32,47-heptaoxanonacyclo[26.20.0.0^{4,9}.0^{10,24}.0^{12,22}.0^{15,20}.0^{31,48}.0^{34,39}.0^{40,45}]octatetraconta-4,6,8,10,12(22),15(20),16,18,23,34,36,38,40,42,44-pentadecaen-30-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108117  0  0  0  0  0  0  0  0999 V2000
   -3.8380   -5.5669    2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -4.4366    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -3.7655    1.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -4.4003    0.5460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8662   -3.8360   -0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -2.8832   -0.8196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7800   -2.2401   -2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -0.9940   -2.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    0.1141   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.1579   -1.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.2828   -2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    1.5294   -3.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    2.6246   -3.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    3.4381   -2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    3.1763   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    3.9603    0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    2.1063   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    1.8606    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.8760    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.7549    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    1.5828    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    1.5179    3.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    2.5087    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.3217    2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    2.6538    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    3.6040   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -0.0240    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    0.3395    1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -1.2437    0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.9004    0.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6693   -2.6948    1.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5763   -2.4474    2.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -2.5850    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -2.6501    0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -2.8035    2.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -1.7844    3.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -1.9385    4.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -0.9884    5.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -3.0891    4.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   -3.2629    5.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156   -4.0857    3.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -5.1667    3.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -3.9874    2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -5.0761    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -5.7422    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -6.7281    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -7.0623   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -8.0042   -1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -6.4421   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -6.7929   -0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -5.4837    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -4.9866    1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -5.3918    2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -5.3310    3.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -4.9694    1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -4.2103    1.5670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2934    4.5014   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    5.3575   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484    6.2289   -2.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    5.2541   -4.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    6.4498   -5.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    6.4014   -6.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    7.5655   -7.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    5.1826   -7.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    5.1685   -8.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    3.9977   -6.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    2.8220   -6.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    4.0268   -5.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    2.8197   -4.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -3.5264    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999   -3.9561    3.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8124   -3.0698    4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895   -3.4834    5.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9218   -1.7655    3.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8052   -0.9094    4.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -1.3363    2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032   -0.0306    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -2.2202    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -5.4662    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -3.4854   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -2.9155   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -2.1062   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    0.8680   -4.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    4.6216   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    0.0246    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    1.1223    4.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    3.0817    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    4.0152    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -1.1453    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -2.3001    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.8908    3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -0.2049    5.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -2.4585    6.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040   -5.0645    4.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -7.2183    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -8.0671   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -6.2077   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -4.9088    2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -4.5804    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    7.4135   -4.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    7.2921   -7.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    4.2190   -8.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    2.1000   -6.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053   -4.9623    3.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1423   -2.7066    5.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7093   -0.0750    3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978    0.1734    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -1.8881    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 43 44  1  0
 62 61  2  0
 18 25  2  0
 35 33  1  0
 25 23  1  0
 41 43  2  0
 23 21  2  0
 45 53  1  0
 21 20  1  0
 66 64  2  0
 20 19  2  0
 19 18  1  0
 17 18  1  0
 33 32  1  0
 11  9  1  0
 19 27  1  0
 43 35  1  0
  9  8  1  0
 53 55  1  0
 27 29  1  0
 61 60  1  0
  9 10  2  0
 35 36  2  0
 27 28  2  0
 36 37  1  0
  3  2  1  0
 60 68  2  0
  2 70  1  0
 68 66  1  0
 70 78  2  0
 44 51  2  0
 78 76  1  0
 64 62  1  0
 76 74  2  0
 51 49  1  0
 74 72  1  0
 31 30  1  0
 72 71  2  0
 71 70  1  0
 31 56  1  0
  2  1  2  0
 56  4  1  0
 74 75  1  0
  4  5  1  0
 72 73  1  0
  5  6  1  0
 76 77  1  0
  6 30  1  0
 47 48  1  0
 29 30  1  0
 49 50  1  0
  4  3  1  0
 51 52  1  0
  7  6  1  0
 41 42  1  0
 56 55  1  0
 39 40  1  0
 31 32  1  0
 37 38  1  0
 37 39  2  0
 53 54  2  0
  7  8  1  0
 33 34  2  0
 49 47  2  0
 21 22  1  0
 23 24  1  0
 14 15  1  0
 25 26  1  0
 47 46  1  0
 15 16  1  0
 15 17  2  0
 13 69  1  0
 39 41  1  0
 14 57  1  0
 69 68  1  0
 17 11  1  0
 57 58  1  0
 60 58  1  0
 46 45  2  0
 58 59  2  0
 11 12  2  0
 66 67  1  0
 45 44  1  0
 64 65  1  0
 12 13  1  0
 62 63  1  0
 61100  1  0
 36 91  1  0
 46 95  1  0
 30 89  1  6
  4 79  1  6
  7 81  1  0
  7 82  1  0
  6 80  1  1
 56 99  1  1
 31 90  1  1
 12 83  1  0
 20 85  1  0
 78108  1  0
 71104  1  0
 75106  1  0
 73105  1  0
 77107  1  0
 48 96  1  0
 50 97  1  0
 52 98  1  0
 42 94  1  0
 40 93  1  0
 38 92  1  0
 22 86  1  0
 24 87  1  0
 26 88  1  0
 16 84  1  0
 67103  1  0
 65102  1  0
 63101  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -3.838  -5.567   2.348  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.054  -4.437   1.952  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.325  -3.765   1.034  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.138  -4.400   0.546  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.866  -3.836  -0.751  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.788  -2.883  -0.820  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.780  -2.240  -2.224  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.489  -0.994  -2.308  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.729   0.114  -2.123  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.465   0.158  -1.897  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.624   1.283  -2.117  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.393   1.529  -3.268  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.251   2.625  -3.304  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.365   3.438  -2.188  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.621   3.176  -1.032  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.806   3.960   0.080  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.710   2.106  -0.976  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.934   1.861   0.259  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.305   0.876   1.201  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.673   0.755   2.451  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.400   1.583   2.742  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.046   1.518   3.945  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.839   2.509   1.803  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.907   3.322   2.072  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.177   2.654   0.582  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.629   3.604  -0.297  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.432  -0.024   0.917  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.583   0.340   1.127  0.00  0.00           O+0
HETATM   29  O   UNK     0      -2.137  -1.244   0.404  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.818  -1.900   0.372  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.669  -2.695   1.692  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.576  -2.447   2.401  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.760  -2.585   1.750  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.935  -2.650   0.550  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.805  -2.804   2.769  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.955  -1.784   3.736  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.884  -1.938   4.749  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.086  -0.988   5.708  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.652  -3.089   4.803  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.578  -3.263   5.797  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.516  -4.086   3.836  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.362  -5.167   3.927  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.593  -3.987   2.776  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.489  -5.076   1.748  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.274  -5.742   1.424  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.193  -6.728   0.419  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.326  -7.062  -0.296  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.251  -8.004  -1.278  0.00  0.00           O+0
HETATM   49  C   UNK     0       4.529  -6.442  -0.013  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.640  -6.793  -0.734  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.617  -5.484   1.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.882  -4.987   1.212  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.008  -5.392   2.098  0.00  0.00           C+0
HETATM   54  O   UNK     0       0.844  -5.331   3.301  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.155  -4.969   1.130  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.991  -4.210   1.567  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.293   4.501  -2.114  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.716   5.357  -3.126  0.00  0.00           C+0
HETATM   59  O   UNK     0      -5.548   6.229  -2.905  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.064   5.254  -4.445  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.821   6.450  -5.143  0.00  0.00           C+0
HETATM   62  C   UNK     0      -3.275   6.401  -6.419  0.00  0.00           C+0
HETATM   63  O   UNK     0      -3.032   7.566  -7.086  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.992   5.183  -7.019  0.00  0.00           C+0
HETATM   65  O   UNK     0      -2.470   5.168  -8.283  0.00  0.00           O+0
HETATM   66  C   UNK     0      -3.248   3.998  -6.341  0.00  0.00           C+0
HETATM   67  O   UNK     0      -2.976   2.822  -6.990  0.00  0.00           O+0
HETATM   68  C   UNK     0      -3.765   4.027  -5.043  0.00  0.00           C+0
HETATM   69  O   UNK     0      -3.999   2.820  -4.434  0.00  0.00           O+0
HETATM   70  C   UNK     0      -5.103  -3.526   2.487  0.00  0.00           C+0
HETATM   71  C   UNK     0      -5.900  -3.956   3.556  0.00  0.00           C+0
HETATM   72  C   UNK     0      -6.812  -3.070   4.118  0.00  0.00           C+0
HETATM   73  O   UNK     0      -7.590  -3.483   5.162  0.00  0.00           O+0
HETATM   74  C   UNK     0      -6.922  -1.766   3.647  0.00  0.00           C+0
HETATM   75  O   UNK     0      -7.805  -0.909   4.245  0.00  0.00           O+0
HETATM   76  C   UNK     0      -6.127  -1.336   2.595  0.00  0.00           C+0
HETATM   77  O   UNK     0      -6.203  -0.031   2.197  0.00  0.00           O+0
HETATM   78  C   UNK     0      -5.246  -2.220   1.988  0.00  0.00           C+0
HETATM   79  H   UNK     0      -2.323  -5.466   0.369  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.126  -3.485  -0.795  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.251  -2.916  -2.947  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.255  -2.106  -2.562  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.313   0.868  -4.127  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.491   4.622  -0.134  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.027   0.025   3.172  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.431   1.122   4.590  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.188   3.082   2.977  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.399   4.015   0.146  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.037  -1.145   0.268  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.426  -2.300   2.383  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.342  -0.891   3.676  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.549  -0.205   5.493  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.500  -2.458   6.352  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.804  -5.064   4.799  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.251  -7.218   0.188  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.162  -8.067  -1.633  0.00  0.00           H+0
HETATM   97  H   UNK     0       6.344  -6.208  -0.383  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.976  -4.909   2.185  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.312  -4.580   2.549  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.065   7.414  -4.700  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.669   7.292  -7.953  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.360   4.219  -8.498  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.311   2.100  -6.426  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.805  -4.962   3.956  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.142  -2.707   5.384  0.00  0.00           H+0
HETATM  106  H   UNK     0      -7.709  -0.075   3.739  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.398   0.173   1.667  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.664  -1.888   1.136  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   70    1                                                  
CONECT    3    2    4                                                       
CONECT    4   56    5    3   79                                             
CONECT    5    4    6                                                       
CONECT    6    5   30    7   80                                             
CONECT    7    6    8   81   82                                             
CONECT    8    9    7                                                       
CONECT    9   11    8   10                                                  
CONECT   10    9                                                            
CONECT   11    9   17   12                                                  
CONECT   12   11   13   83                                                  
CONECT   13   14   69   12                                                  
CONECT   14   13   15   57                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   84                                                       
CONECT   17   18   15   11                                                  
CONECT   18   25   19   17                                                  
CONECT   19   20   18   27                                                  
CONECT   20   21   19   85                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21   86                                                       
CONECT   23   25   21   24                                                  
CONECT   24   23   87                                                       
CONECT   25   18   23   26                                                  
CONECT   26   25   88                                                       
CONECT   27   19   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   31    6   29   89                                             
CONECT   31   30   56   32   90                                             
CONECT   32   33   31                                                       
CONECT   33   35   32   34                                                  
CONECT   34   33                                                            
CONECT   35   33   43   36                                                  
CONECT   36   35   37   91                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   92                                                       
CONECT   39   40   37   41                                                  
CONECT   40   39   93                                                       
CONECT   41   43   42   39                                                  
CONECT   42   41   94                                                       
CONECT   43   44   41   35                                                  
CONECT   44   43   51   45                                                  
CONECT   45   53   46   44                                                  
CONECT   46   47   45   95                                                  
CONECT   47   48   49   46                                                  
CONECT   48   47   96                                                       
CONECT   49   51   50   47                                                  
CONECT   50   49   97                                                       
CONECT   51   44   49   52                                                  
CONECT   52   51   98                                                       
CONECT   53   45   55   54                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   31    4   55   99                                             
CONECT   57   14   58                                                       
CONECT   58   57   60   59                                                  
CONECT   59   58                                                            
CONECT   60   61   68   58                                                  
CONECT   61   62   60  100                                                  
CONECT   62   61   64   63                                                  
CONECT   63   62  101                                                       
CONECT   64   66   62   65                                                  
CONECT   65   64  102                                                       
CONECT   66   64   68   67                                                  
CONECT   67   66  103                                                       
CONECT   68   60   66   69                                                  
CONECT   69   13   68                                                       
CONECT   70    2   78   71                                                  
CONECT   71   72   70  104                                                  
CONECT   72   74   71   73                                                  
CONECT   73   72  105                                                       
CONECT   74   76   72   75                                                  
CONECT   75   74  106                                                       
CONECT   76   78   74   77                                                  
CONECT   77   76  107                                                       
CONECT   78   70   76  108                                                  
CONECT   79    4                                                            
CONECT   80    6                                                            
CONECT   81    7                                                            
CONECT   82    7                                                            
CONECT   83   12                                                            
CONECT   84   16                                                            
CONECT   85   20                                                            
CONECT   86   22                                                            
CONECT   87   24                                                            
CONECT   88   26                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   36                                                            
CONECT   92   38                                                            
CONECT   93   40                                                            
CONECT   94   42                                                            
CONECT   95   46                                                            
CONECT   96   48                                                            
CONECT   97   50                                                            
CONECT   98   52                                                            
CONECT   99   56                                                            
CONECT  100   61                                                            
CONECT  101   63                                                            
CONECT  102   65                                                            
CONECT  103   67                                                            
CONECT  104   71                                                            
CONECT  105   73                                                            
CONECT  106   75                                                            
CONECT  107   77                                                            
CONECT  108   78                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  234    0
END

RDKit          3D

108117  0  0  0  0  0  0  0  0999 V2000
   -3.8380   -5.5669    2.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -4.4366    1.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -3.7655    1.0344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -4.4003    0.5460 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8662   -3.8360   -0.7514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -2.8832   -0.8196 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7800   -2.2401   -2.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -0.9940   -2.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    0.1141   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4650    0.1579   -1.8965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    1.2828   -2.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    1.5294   -3.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2510    2.6246   -3.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    3.4381   -2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208    3.1763   -1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8063    3.9603    0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097    2.1063   -0.9758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336    1.8606    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.8760    1.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6730    0.7549    2.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    1.5828    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    1.5179    3.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    2.5087    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.3217    2.0720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    2.6538    0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    3.6040   -0.2973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -0.0240    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    0.3395    1.1272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372   -1.2437    0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -1.9004    0.3721 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6693   -2.6948    1.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5763   -2.4474    2.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7602   -2.5850    1.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -2.6501    0.5497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -2.8035    2.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555   -1.7844    3.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844   -1.9385    4.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858   -0.9884    5.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6518   -3.0891    4.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5784   -3.2629    5.7969 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156   -4.0857    3.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -5.1667    3.9272 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931   -3.9874    2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4890   -5.0761    1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2738   -5.7422    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -6.7281    0.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -7.0623   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511   -8.0042   -1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -6.4421   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -6.7929   -0.7337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -5.4837    0.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8823   -4.9866    1.2125 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0084   -5.3918    2.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439   -5.3310    3.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1547   -4.9694    1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -4.2103    1.5670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2934    4.5014   -2.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    5.3575   -3.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5484    6.2289   -2.9045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    5.2541   -4.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8211    6.4498   -5.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2750    6.4014   -6.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    7.5655   -7.0857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9916    5.1826   -7.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    5.1685   -8.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    3.9977   -6.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9764    2.8220   -6.9905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    4.0268   -5.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    2.8197   -4.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -3.5264    2.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8999   -3.9561    3.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8124   -3.0698    4.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5895   -3.4834    5.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9218   -1.7655    3.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8052   -0.9094    4.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1266   -1.3363    2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2032   -0.0306    2.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2463   -2.2202    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3229   -5.4662    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -3.4854   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509   -2.9155   -2.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2553   -2.1062   -2.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    0.8680   -4.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4911    4.6216   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0274    0.0246    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308    1.1223    4.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    3.0817    2.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    4.0152    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0371   -1.1453    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -2.3001    2.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.8908    3.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -0.2049    5.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005   -2.4585    6.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8040   -5.0645    4.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -7.2183    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -8.0671   -1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3443   -6.2077   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -4.9088    2.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -4.5804    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    7.4135   -4.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6686    7.2921   -7.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    4.2190   -8.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    2.1000   -6.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8053   -4.9623    3.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1423   -2.7066    5.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7093   -0.0750    3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978    0.1734    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6638   -1.8881    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0
 43 44  1  0
 62 61  2  0
 18 25  2  0
 35 33  1  0
 25 23  1  0
 41 43  2  0
 23 21  2  0
 45 53  1  0
 21 20  1  0
 66 64  2  0
 20 19  2  0
 19 18  1  0
 17 18  1  0
 33 32  1  0
 11  9  1  0
 19 27  1  0
 43 35  1  0
  9  8  1  0
 53 55  1  0
 27 29  1  0
 61 60  1  0
  9 10  2  0
 35 36  2  0
 27 28  2  0
 36 37  1  0
  3  2  1  0
 60 68  2  0
  2 70  1  0
 68 66  1  0
 70 78  2  0
 44 51  2  0
 78 76  1  0
 64 62  1  0
 76 74  2  0
 51 49  1  0
 74 72  1  0
 31 30  1  0
 72 71  2  0
 71 70  1  0
 31 56  1  0
  2  1  2  0
 56  4  1  0
 74 75  1  0
  4  5  1  0
 72 73  1  0
  5  6  1  0
 76 77  1  0
  6 30  1  0
 47 48  1  0
 29 30  1  0
 49 50  1  0
  4  3  1  0
 51 52  1  0
  7  6  1  0
 41 42  1  0
 56 55  1  0
 39 40  1  0
 31 32  1  0
 37 38  1  0
 37 39  2  0
 53 54  2  0
  7  8  1  0
 33 34  2  0
 49 47  2  0
 21 22  1  0
 23 24  1  0
 14 15  1  0
 25 26  1  0
 47 46  1  0
 15 16  1  0
 15 17  2  0
 13 69  1  0
 39 41  1  0
 14 57  1  0
 69 68  1  0
 17 11  1  0
 57 58  1  0
 60 58  1  0
 46 45  2  0
 58 59  2  0
 11 12  2  0
 66 67  1  0
 45 44  1  0
 64 65  1  0
 12 13  1  0
 62 63  1  0
 61100  1  0
 36 91  1  0
 46 95  1  0
 30 89  1  6
  4 79  1  6
  7 81  1  0
  7 82  1  0
  6 80  1  1
 56 99  1  1
 31 90  1  1
 12 83  1  0
 20 85  1  0
 78108  1  0
 71104  1  0
 75106  1  0
 73105  1  0
 77107  1  0
 48 96  1  0
 50 97  1  0
 52 98  1  0
 42 94  1  0
 40 93  1  0
 38 92  1  0
 22 86  1  0
 24 87  1  0
 26 88  1  0
 16 84  1  0
 67103  1  0
 65102  1  0
 63101  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₃₀O₃₀

Average Mass

1086.7380 Da

Monoisotopic Mass

1086.08219 Da

IUPAC Name

(1R,28S,30R,31S,48S)-6,7,8,11,17,18,19,36,37,38,41,42,43-tridecahydroxy-3,14,25,33,46-pentaoxo-2,13,21,26,29,32,47-heptaoxanonacyclo[26.20.0.0^{4,9}.0^{10,24}.0^{12,22}.0^{15,20}.0^{31,48}.0^{34,39}.0^{40,45}]octatetraconta-4,6,8,10,12(22),15(20),16,18,23,34,36,38,40,42,44-pentadecaen-30-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C(O[H])=C1O[H])C(=O)O[C@@]1([H])O[C@@]2([H])C([H])([H])OC(=O)C3=C([H])C4=C(OC(=O)C5=C(O4)C(O[H])=C(O[H])C(O[H])=C5[H])C(O[H])=C3C3=C(O[H])C(O[H])=C(O[H])C([H])=C3C(=O)O[C@@]2([H])[C@]2([H])OC(=O)C3=C([H])C(O[H])=C(O[H])C(O[H])=C3C3=C(O[H])C(O[H])=C(O[H])C([H])=C3C(=O)O[C@]12[H]

InChI Identifier

InChI=1S/C48H30O30/c49-15-1-9(2-16(50)27(15)55)42(65)78-48-41-40(76-45(68)10-3-17(51)28(56)32(60)23(10)24-11(46(69)77-41)4-18(52)29(57)33(24)61)39-22(73-48)8-71-43(66)13-7-21-38(74-47(70)14-6-20(54)31(59)36(64)37(14)72-21)35(63)26(13)25-12(44(67)75-39)5-19(53)30(58)34(25)62/h1-7,22,39-41,48-64H,8H2/t22-,39+,40-,41-,48+/m0/s1

InChI Key

RTQHFRKOVFGQFQ-IYPPZODASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Stachyurus praecox	JEOL database	Hatano, T., et al, Chem. Pharm. Bull. 39, 1689 (1991)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.63	ALOGPS
logP	4.87	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.17	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	499.94 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	246.87 m³·mol⁻¹	ChemAxon
Polarizability	97.77 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Hatano, T., et al. (1991). Hatano, T., et al, Chem. Pharm. Bull. 39, 1689 (1991). Chem. Pharm. Bull..

Showing NP-Card for Praecoxin C (NP0025777)

MOL for NP0025777 (Praecoxin C)

3D MOL for NP0025777 (Praecoxin C)

3D SDF for NP0025777 (Praecoxin C)

3D-SDF for NP0025777 (Praecoxin C)

PDB for NP0025777 (Praecoxin C)

3D PDB for NP0025777 (Praecoxin C)

SMILES for NP0025777 (Praecoxin C)

INCHI for NP0025777 (Praecoxin C)

Structure for NP0025777 (Praecoxin C)

3D Structure for NP0025777 (Praecoxin C)