NP-MRD: Showing NP-Card for Notoginsenoside R4 (NP0137114)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-05-30 16:42:06 UTC

Updated at

2022-05-30 16:42:06 UTC

NP-MRD ID

NP0137114

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Notoginsenoside R4

Description

Notoginsenoside R4 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Notoginsenoside R4 is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, notoginsenoside R4 has been detected, but not quantified in, tea. Notoginsenoside R4 is found in Panax japonicus and Panax notoginseng. It was first documented in 2000 (PMID: 11413487). This could make notoginsenoside R4 a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05061311512D          

 86 94  0  0  0  0            999 V2000
    7.3945    4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772    3.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228    4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556    6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173    5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7202    6.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737    6.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    4.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014    5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105    7.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    4.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595   -2.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286    7.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194    6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098    7.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    3.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1563    6.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729    6.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -4.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    1.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    2.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5021    6.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2645    5.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   -3.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293    8.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    5.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -1.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654    8.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    4.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -1.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7007    5.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279    7.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -1.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    3.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    7.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3744    7.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542    6.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -3.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    0.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    6.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617    3.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -1.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -1.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    2.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 10  2  0  0  0  0
 25 11  1  0  0  0  0
 26 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 12  1  0  0  0  0
 33 18  1  0  0  0  0
 34 13  1  0  0  0  0
 35 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36 27  1  0  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40 31  1  0  0  0  0
 41 37  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 38  1  0  0  0  0
 45 36  1  0  0  0  0
 46 42  1  0  0  0  0
 47 41  1  0  0  0  0
 48 43  1  0  0  0  0
 49 44  1  0  0  0  0
 50 45  1  0  0  0  0
 51 46  1  0  0  0  0
 52 47  1  0  0  0  0
 53 48  1  0  0  0  0
 54 49  1  0  0  0  0
 55  3  1  0  0  0  0
 55  4  1  0  0  0  0
 55 32  1  0  0  0  0
 55 34  1  0  0  0  0
 56  5  1  0  0  0  0
 56 15  1  0  0  0  0
 56 32  1  0  0  0  0
 56 33  1  0  0  0  0
 57  6  1  0  0  0  0
 57 17  1  0  0  0  0
 57 33  1  0  0  0  0
 58  7  1  0  0  0  0
 58 16  1  0  0  0  0
 58 35  1  0  0  0  0
 58 57  1  0  0  0  0
 59  8  1  0  0  0  0
 59 14  1  0  0  0  0
 59 25  1  0  0  0  0
 60 19  1  0  0  0  0
 61 20  1  0  0  0  0
 62 26  1  0  0  0  0
 63 27  1  0  0  0  0
 64 36  1  0  0  0  0
 65 37  1  0  0  0  0
 66 38  1  0  0  0  0
 67 39  1  0  0  0  0
 68 40  1  0  0  0  0
 69 41  1  0  0  0  0
 70 42  1  0  0  0  0
 71 43  1  0  0  0  0
 72 44  1  0  0  0  0
 73 45  1  0  0  0  0
 74 46  1  0  0  0  0
 75 47  1  0  0  0  0
 76 48  1  0  0  0  0
 77 21  1  0  0  0  0
 77 50  1  0  0  0  0
 78 22  1  0  0  0  0
 78 50  1  0  0  0  0
 79 23  1  0  0  0  0
 79 51  1  0  0  0  0
 80 28  1  0  0  0  0
 80 52  1  0  0  0  0
 81 29  1  0  0  0  0
 81 54  1  0  0  0  0
 82 30  1  0  0  0  0
 82 51  1  0  0  0  0
 83 31  1  0  0  0  0
 83 53  1  0  0  0  0
 84 34  1  0  0  0  0
 84 54  1  0  0  0  0
 85 49  1  0  0  0  0
 85 52  1  0  0  0  0
 86 53  1  0  0  0  0
 86 59  1  0  0  0  0
M  END

     RDKit          3D

186194  0  0  0  0  0  0  0  0999 V2000
    6.0249    3.2652   -4.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259    2.2660   -4.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9927    1.0474   -4.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    2.4792   -3.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7393    1.5765   -3.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    0.8978   -1.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537    1.5707   -0.5753 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5302    2.4045   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    0.6462    0.4794 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3215   -0.0556    0.7662 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7499   -0.0264    2.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722   -0.7741    2.3093 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9851   -0.4954    1.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0725   -1.3368    1.7150 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0742   -1.0465    0.7906 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2150   -0.6550    1.4420 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0158    0.0622    0.5599 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4603   -0.1507    0.9752 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7154   -1.5163    0.8929 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0250   -1.7471    1.2435 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1697   -2.5532    2.3684 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2360   -3.4168    2.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4405   -2.7025    1.7807 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6507   -1.5678    2.5610 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2367   -2.2547    0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9835   -3.0076   -0.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7661   -2.3002    0.0458 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2926   -3.5269   -0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7918   -0.3169   -0.8765 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9893   -0.0915   -1.5637 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4189   -1.7455   -1.0968 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7907   -1.8675   -2.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4367   -2.2646   -0.0433 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0632   -3.1772    0.7766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070   -2.2668    2.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5264   -2.9437    1.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454   -2.4300    1.6299 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0458   -3.7371    1.1588 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667   -1.5089    0.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7402   -1.6595    0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1421    2.4722   -0.2670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9260    3.6872   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725    3.9300   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409    3.2084    0.1103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5990    4.1169    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    1.9394    0.0318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7754    1.0217   -0.9958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5167    1.4246   -2.3089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    0.7429   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    1.5531    0.0748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4521    1.3551    0.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0038    1.4662   -1.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6112   -0.1275    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9838   -0.5658    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9342    0.5274    1.1402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0599    0.0566    1.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1951    0.2548    1.0486 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.8878    1.4185    1.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5048    2.0056    0.4676 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3727    3.1352    0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0374    3.7823   -0.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2878    0.9442   -0.2698 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5197    1.4583   -0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5184   -0.2394    0.6434 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.0572    0.2711    1.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1679   -0.8754    1.0193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8174   -1.8426    0.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8454   -3.1205    0.6271 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.9369   -3.7569    0.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8582   -3.6934   -1.3685 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8175   -4.7344   -1.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1178   -4.4540   -1.5007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4670   -3.8728   -1.8963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5821   -4.6785   -3.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5569   -4.5893   -0.9580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9371   -5.9458   -0.9604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6622   -3.9770    0.4218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4456   -3.4540    0.7823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1543    1.5233    1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1621    2.5866    2.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5058    0.9735    3.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042    2.2199    0.9727 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4779    3.2624    1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0031    3.3373    1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071    2.9733    0.2167 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1956    3.9558   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    3.6621   -3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    4.0543   -4.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9480    2.7559   -4.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9317    1.0702   -5.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1240    1.1161   -5.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.1612   -4.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8957    3.3858   -2.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105    1.9955   -3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    0.7362   -3.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    0.3032   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057    0.0230   -2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    2.3122    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    3.4676   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    2.0362   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1788    0.2473    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2634   -0.5038    3.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908    0.5580    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768   -0.8205    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7583   -0.2611    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7589    1.1311    0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6262    0.1350    2.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    0.4250    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5099   -0.7835    1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4890   -3.7172    3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0156   -4.3625    1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3265   -3.3760    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6150   -1.3771    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614   -1.1985    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8541   -2.5607   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5617   -1.5702   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8869   -3.9535   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0270    0.3247   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0963    0.9019   -1.6622 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3073   -2.4195   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6968   -0.9949   -2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5340   -2.6957   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6638   -4.0790    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6164   -2.6973    3.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1221   -3.8105    1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -2.2258    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -4.4276    1.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723   -1.8621   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -1.3055    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4479    2.8245    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    4.5603   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    3.6981   -2.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575    5.0376   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    3.6763   -2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    4.4950    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    5.0894    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7975    3.7059    2.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2525    1.3959    1.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.0625   -0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    0.6524   -2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7108    0.6902   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -0.3457   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6342    1.0574    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2778    1.8386   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4058    0.5181   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9063    2.1589   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211   -0.7023   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -0.4178    1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4962   -1.0863   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491   -1.3071    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2633    0.9977    0.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8659    0.6309    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7313    2.4533   -0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7208    3.8273    1.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1631    2.7567    1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4747    3.6296   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7061    0.6551   -1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0762    1.6926    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2184   -0.9687    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0198   -0.4701    2.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3402   -1.2564    2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1253   -3.1404    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2319   -2.7018   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8377   -4.7324   -3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5697   -5.7500   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1210   -3.6429   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0415   -2.9013   -2.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6799   -5.0559   -3.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5088   -4.4939   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4696   -6.1000   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8081   -4.8745    1.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0619   -3.8226    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8344    2.1791    3.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6993    3.0163    1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6317    3.4335    2.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7371    1.5784    4.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9391   -0.0393    3.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4045    0.9127    3.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9719    2.7836    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6754    3.1641    2.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683    4.3081    1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6968    4.3046    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795    2.5807    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461    4.1459   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6985    4.9482   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    3.8003   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  1
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 17 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 12 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
  7 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  1
 44 46  1  0
 46 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  6
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
 60 61  1  0
 59 62  1  0
 62 63  1  0
 62 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 69  1  0
 69 70  1  0
 70 71  1  0
 71 72  1  0
 70 73  1  0
 73 74  1  0
 73 75  1  0
 75 76  1  0
 75 77  1  0
 77 78  1  0
 55 79  1  0
 79 80  1  0
 79 81  1  0
 79 82  1  0
 82 83  1  0
 83 84  1  0
 84 85  1  0
 85 86  1  6
 39 10  1  0
 46 41  1  0
 85 50  1  0
 33 15  1  0
 85 44  1  0
 27 20  1  0
 82 51  1  0
 66 57  1  0
 77 68  1  0
  1 87  1  0
  1 88  1  0
  1 89  1  0
  3 90  1  0
  3 91  1  0
  3 92  1  0
  4 93  1  0
  5 94  1  0
  5 95  1  0
  6 96  1  0
  6 97  1  0
  8 98  1  0
  8 99  1  0
  8100  1  0
 10101  1  6
 12102  1  1
 13103  1  0
 13104  1  0
 15105  1  6
 17106  1  6
 18107  1  0
 18108  1  0
 20109  1  1
 22110  1  0
 22111  1  0
 23112  1  6
 24113  1  0
 25114  1  1
 26115  1  0
 27116  1  6
 28117  1  0
 29118  1  6
 30119  1  0
 31120  1  6
 32121  1  0
 33122  1  6
 34123  1  0
 35124  1  1
 36125  1  0
 37126  1  1
 38127  1  0
 39128  1  6
 40129  1  0
 41130  1  1
 42131  1  0
 42132  1  0
 43133  1  0
 43134  1  0
 45135  1  0
 45136  1  0
 45137  1  0
 46138  1  1
 47139  1  1
 48140  1  0
 49141  1  0
 49142  1  0
 50143  1  1
 52144  1  0
 52145  1  0
 52146  1  0
 53147  1  0
 53148  1  0
 54149  1  0
 54150  1  0
 55151  1  6
 57152  1  6
 59153  1  6
 60154  1  0
 60155  1  0
 61156  1  0
 62157  1  6
 63158  1  0
 64159  1  6
 65160  1  0
 66161  1  1
 68162  1  1
 70163  1  6
 71164  1  0
 71165  1  0
 72166  1  0
 73167  1  6
 74168  1  0
 75169  1  6
 76170  1  0
 77171  1  1
 78172  1  0
 80173  1  0
 80174  1  0
 80175  1  0
 81176  1  0
 81177  1  0
 81178  1  0
 82179  1  6
 83180  1  0
 83181  1  0
 84182  1  0
 84183  1  0
 86184  1  0
 86185  1  0
 86186  1  0
M  END


  Mrv0541 05061311512D          

 86 94  0  0  0  0            999 V2000
    7.3945    4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772    3.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5780   -1.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -1.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    0.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228    4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527    0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    3.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111    0.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5088    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665   -4.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778    1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556    6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173    5.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1315    4.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    1.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7202    6.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -3.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9737    6.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4985    4.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3442   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014    5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5050    0.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8105    7.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7166    4.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9595   -2.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0286    7.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3194    6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4098    7.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    3.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8034   -1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1563    6.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729    6.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -2.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0429    3.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7816    0.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104    0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5563   -4.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    1.7351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    2.5008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5021    6.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2645    5.0325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   -3.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151    0.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293    8.2478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5535    5.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6697   -1.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654    8.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    4.6913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2323   -1.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7007    5.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6279    7.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7188   -1.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422    3.0739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    7.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3744    7.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542    6.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -3.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0762    0.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3549    6.3478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617    3.9022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -1.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8120   -1.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2061    2.5478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 10  2  0  0  0  0
 25 11  1  0  0  0  0
 26 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 22  1  0  0  0  0
 31 23  1  0  0  0  0
 32 12  1  0  0  0  0
 33 18  1  0  0  0  0
 34 13  1  0  0  0  0
 35 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36 27  1  0  0  0  0
 37 28  1  0  0  0  0
 38 29  1  0  0  0  0
 39 30  1  0  0  0  0
 40 31  1  0  0  0  0
 41 37  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 44 38  1  0  0  0  0
 45 36  1  0  0  0  0
 46 42  1  0  0  0  0
 47 41  1  0  0  0  0
 48 43  1  0  0  0  0
 49 44  1  0  0  0  0
 50 45  1  0  0  0  0
 51 46  1  0  0  0  0
 52 47  1  0  0  0  0
 53 48  1  0  0  0  0
 54 49  1  0  0  0  0
 55  3  1  0  0  0  0
 55  4  1  0  0  0  0
 55 32  1  0  0  0  0
 55 34  1  0  0  0  0
 56  5  1  0  0  0  0
 56 15  1  0  0  0  0
 56 32  1  0  0  0  0
 56 33  1  0  0  0  0
 57  6  1  0  0  0  0
 57 17  1  0  0  0  0
 57 33  1  0  0  0  0
 58  7  1  0  0  0  0
 58 16  1  0  0  0  0
 58 35  1  0  0  0  0
 58 57  1  0  0  0  0
 59  8  1  0  0  0  0
 59 14  1  0  0  0  0
 59 25  1  0  0  0  0
 60 19  1  0  0  0  0
 61 20  1  0  0  0  0
 62 26  1  0  0  0  0
 63 27  1  0  0  0  0
 64 36  1  0  0  0  0
 65 37  1  0  0  0  0
 66 38  1  0  0  0  0
 67 39  1  0  0  0  0
 68 40  1  0  0  0  0
 69 41  1  0  0  0  0
 70 42  1  0  0  0  0
 71 43  1  0  0  0  0
 72 44  1  0  0  0  0
 73 45  1  0  0  0  0
 74 46  1  0  0  0  0
 75 47  1  0  0  0  0
 76 48  1  0  0  0  0
 77 21  1  0  0  0  0
 77 50  1  0  0  0  0
 78 22  1  0  0  0  0
 78 50  1  0  0  0  0
 79 23  1  0  0  0  0
 79 51  1  0  0  0  0
 80 28  1  0  0  0  0
 80 52  1  0  0  0  0
 81 29  1  0  0  0  0
 81 54  1  0  0  0  0
 82 30  1  0  0  0  0
 82 51  1  0  0  0  0
 83 31  1  0  0  0  0
 83 53  1  0  0  0  0
 84 34  1  0  0  0  0
 84 54  1  0  0  0  0
 85 49  1  0  0  0  0
 85 52  1  0  0  0  0
 86 53  1  0  0  0  0
 86 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137114

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCCC(C)(OC1OC(COC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

> <INCHI_IDENTIFIER>
InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81-54)85-52-47(75)41(69)37(65)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3

> <INCHI_KEY>
IWDYQBDCEDNTDP-UHFFFAOYSA-N

> <FORMULA>
C59H100O27

> <MOLECULAR_WEIGHT>
1241.4091

> <EXACT_MASS>
1240.645197994

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
131.2910615497733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-2.6919054813333334

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.086181691512655

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676717906226271

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786201995882717

> <JCHEM_POLAR_SURFACE_AREA>
436.2100000000002

> <JCHEM_REFRACTIVITY>
293.3398999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      13.803   9.253   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.331   6.638   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.946  -3.410   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.966  -3.389   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.342   1.616   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.999   1.575   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.480  -0.729   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.770   3.774   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.311   6.029   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.803   7.489   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.712   1.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.635  -2.248   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.658   0.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.802   5.724   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.000   0.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.794   0.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.977  -1.491   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.683   2.372   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.097  -8.297   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.319   2.455   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.706  13.432   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.477  12.377   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.552   9.812   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.312   7.793   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.820   2.805   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.025   3.128   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.011  11.922   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.081  -6.757   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.334   0.915   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.018  12.868   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.397   8.793   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.310  -1.464   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.667   0.832   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.643  -1.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.350   2.345   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.856  10.904   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.407  -5.973   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.676   0.159   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.713  14.377   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.938   9.285   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.391  -4.433   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.253  14.868   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.783   8.266   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.692  -1.381   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.396  11.395   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.098  13.850   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.049  -3.677   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.087   6.756   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.366  -2.165   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.092  12.904   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.403  12.340   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.724  -4.461   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.547   6.265   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.025  -1.409   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.968  -2.220   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.326   0.076   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.993   0.048   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.335   0.805   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.311   4.265   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.772  -9.080   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -4.644   3.239   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       6.041   4.668   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      21.471  11.431   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      19.160   9.394   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -8.749  -6.729   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -6.002   0.943   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      13.868  15.396   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       6.633  10.794   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -8.717  -3.649   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      10.949  16.378   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       4.323   8.757   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -6.034  -2.137   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      16.241  10.376   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       8.639  14.341   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -6.942  -2.422   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       4.932   5.738   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      18.247  13.923   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      15.632  13.395   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       9.248  11.322   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -4.740  -6.001   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -2.009   0.131   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      11.862  11.849   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       8.702   7.284   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -0.699  -2.192   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -3.382  -3.705   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       7.851   4.756   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3   55                                                            
CONECT    4   55                                                            
CONECT    5   56                                                            
CONECT    6   57                                                            
CONECT    7   58                                                            
CONECT    8   59                                                            
CONECT    9   10   14                                                       
CONECT   10    9   24                                                       
CONECT   11   16   25                                                       
CONECT   12   17   32                                                       
CONECT   13   15   34                                                       
CONECT   14    9   59                                                       
CONECT   15   13   56                                                       
CONECT   16   11   58                                                       
CONECT   17   12   57                                                       
CONECT   18   26   33                                                       
CONECT   19   28   60                                                       
CONECT   20   29   61                                                       
CONECT   21   27   77                                                       
CONECT   22   30   78                                                       
CONECT   23   31   79                                                       
CONECT   24    1    2   10                                                  
CONECT   25   11   35   59                                                  
CONECT   26   18   35   62                                                  
CONECT   27   21   36   63                                                  
CONECT   28   19   37   80                                                  
CONECT   29   20   38   81                                                  
CONECT   30   22   39   82                                                  
CONECT   31   23   40   83                                                  
CONECT   32   12   55   56                                                  
CONECT   33   18   56   57                                                  
CONECT   34   13   55   84                                                  
CONECT   35   25   26   58                                                  
CONECT   36   27   45   64                                                  
CONECT   37   28   41   65                                                  
CONECT   38   29   44   66                                                  
CONECT   39   30   42   67                                                  
CONECT   40   31   43   68                                                  
CONECT   41   37   47   69                                                  
CONECT   42   39   46   70                                                  
CONECT   43   40   48   71                                                  
CONECT   44   38   49   72                                                  
CONECT   45   36   50   73                                                  
CONECT   46   42   51   74                                                  
CONECT   47   41   52   75                                                  
CONECT   48   43   53   76                                                  
CONECT   49   44   54   85                                                  
CONECT   50   45   77   78                                                  
CONECT   51   46   79   82                                                  
CONECT   52   47   80   85                                                  
CONECT   53   48   83   86                                                  
CONECT   54   49   81   84                                                  
CONECT   55    3    4   32   34                                             
CONECT   56    5   15   32   33                                             
CONECT   57    6   17   33   58                                             
CONECT   58    7   16   35   57                                             
CONECT   59    8   14   25   86                                             
CONECT   60   19                                                            
CONECT   61   20                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   41                                                            
CONECT   70   42                                                            
CONECT   71   43                                                            
CONECT   72   44                                                            
CONECT   73   45                                                            
CONECT   74   46                                                            
CONECT   75   47                                                            
CONECT   76   48                                                            
CONECT   77   21   50                                                       
CONECT   78   22   50                                                       
CONECT   79   23   51                                                       
CONECT   80   28   52                                                       
CONECT   81   29   54                                                       
CONECT   82   30   51                                                       
CONECT   83   31   53                                                       
CONECT   84   34   54                                                       
CONECT   85   49   52                                                       
CONECT   86   53   59                                                       
MASTER        0    0    0    0    0    0    0    0   86    0  188    0
END

View in JSmol

Synonyms

Value	Source
(+)-Notoginsenoside R4	HMDB

Chemical Formula

C₅₉H₁₀₀O₂₇

Average Mass

1241.4091 Da

Monoisotopic Mass

1240.64520 Da

IUPAC Name

2-{[2-(5-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl)-6-methylhept-5-en-2-yl]oxy}-6-{[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl)oxy]methyl}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCCC(C)(OC1OC(COC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC21C

InChI Identifier

InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81-54)85-52-47(75)41(69)37(65)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3

InChI Key

IWDYQBDCEDNTDP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Panax Japonicus	LOTUS Database	35616633
Panax notoginseng	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	-0.78	ALOGPS
logP	-2.7	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	436.21 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	293.34 m³·mol⁻¹	ChemAxon
Polarizability	131.29 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0040466

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020220

KNApSAcK ID

C00030858

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752824

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]

Showing NP-Card for Notoginsenoside R4 (NP0137114)

MOL for NP0137114 (Notoginsenoside R4)

3D MOL for NP0137114 (Notoginsenoside R4)

3D SDF for NP0137114 (Notoginsenoside R4)

3D-SDF for NP0137114 (Notoginsenoside R4)

PDB for NP0137114 (Notoginsenoside R4)

3D PDB for NP0137114 (Notoginsenoside R4)

SMILES for NP0137114 (Notoginsenoside R4)

INCHI for NP0137114 (Notoginsenoside R4)

Structure for NP0137114 (Notoginsenoside R4)

3D Structure for NP0137114 (Notoginsenoside R4)