NP-MRD: Showing NP-Card for eurysterol B (NP0032971)

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Record Information

Version

1.0

Created at

2021-06-19 23:38:39 UTC

Updated at

2021-06-30 00:02:29 UTC

NP-MRD ID

NP0032971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

eurysterol B

Provided By

JEOL Database JEOL Logo

Description

Eurysterol B belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred. eurysterol B is found in Genus Euryspongia. It was first documented in 2007 (PMID: 17378608). Based on a literature review very few articles have been published on eurysterol B (PMID: 32031278).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101383D          

 79 82  0  0  0  0            999 V2000
   -3.4029    4.3446   -3.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    3.8468   -3.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6228    4.7065   -4.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    2.3648   -4.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3146    1.4377   -3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    0.6031   -3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -0.3341   -2.2493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9458   -1.7682   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.0156   -2.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9434    1.4527   -1.5982 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3447    1.4608   -0.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9235    0.0678   -0.9705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3309   -0.8418   -1.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1049   -0.9942    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -2.2135   -1.5377 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2217   -2.8065   -0.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4276   -1.8717   -0.3307 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0470   -0.4077   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3007    0.4889   -0.2188 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4095    0.1371    0.7814 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1331    0.7975    2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -1.4044    0.9393 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2913   -1.8612   -0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -1.7396    2.1701 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6542   -3.2469    2.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3863   -3.4857    3.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433   -3.9519    3.3677 S   0  0  1  0  0  6  0  0  0  0  0  0
    8.5175   -2.9539    2.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4473   -3.9039    4.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395   -5.2919    2.7975 O   0  5  0  0  0  1  0  0  0  0  0  0
    4.3090   -3.9567    2.4367 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4347   -3.6798    1.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2104   -2.1753    0.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2567   -1.5469    1.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6821   -0.3755    1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648    7.3008   -2.7155 Na  0  3  0  0  0 15  0  0  0  0  0  0
   -2.8681    4.2036   -4.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    5.4115   -3.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    3.8160   -2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188    3.9685   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700    4.3908   -4.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081    5.7602   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    4.6328   -5.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760    2.0767   -4.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    2.2289   -5.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474    1.4594   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.5796   -4.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -0.1915   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -2.4834   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -1.9025   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173   -2.0386   -3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.1176   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    2.1162   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    1.8267   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    1.6536    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    2.2472   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    0.0784   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.6578    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -1.4295    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -0.0395    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -2.1225   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -2.9274   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -3.1017    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -3.7411   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.9332   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    1.5410   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.3870   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    0.5717    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    0.7701    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490   -1.7466   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -1.2582    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104   -1.3381    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864   -3.6472    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719   -5.0367    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -3.6491    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -4.1313    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -4.2018    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -2.2119    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -1.2506    2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0  0  0  0
 25 26  1  0  0  0  0
 19 18  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 13 14  1  1  0  0  0
 24 22  1  0  0  0  0
  9  7  1  0  0  0  0
 33 32  1  1  0  0  0
  7  6  1  0  0  0  0
 33 22  1  0  0  0  0
  6  5  2  0  0  0  0
  5  4  1  0  0  0  0
 17 16  1  0  0  0  0
  4  2  1  0  0  0  0
 18 12  1  0  0  0  0
  2  1  1  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
 17 65  1  6  0  0  0
 13 12  1  0  0  0  0
 12 57  1  6  0  0  0
 31 25  1  0  0  0  0
 22 23  1  6  0  0  0
 31 32  1  0  0  0  0
 26 27  1  0  0  0  0
 25 24  1  0  0  0  0
 27 30  1  6  0  0  0
 33 17  1  0  0  0  0
 22 20  1  0  0  0  0
 27 28  2  0  0  0  0
 12 11  1  0  0  0  0
 27 29  2  0  0  0  0
 11 10  1  0  0  0  0
 33 34  1  0  0  0  0
 10  9  1  0  0  0  0
 18 35  1  1  0  0  0
 34 35  1  0  0  0  0
  9 13  1  0  0  0  0
  2  3  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 25 73  1  6  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 20 68  1  6  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
  9 52  1  6  0  0  0
 21 69  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
  7 48  1  1  0  0  0
  6 47  1  0  0  0  0
  5 46  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  2 40  1  1  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
 23 70  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  CHG  2  30  -1  36   1
M  END

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -3.4029    4.3446   -3.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    3.8468   -3.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6228    4.7065   -4.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    2.3648   -4.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    1.4377   -3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    0.6031   -3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -0.3341   -2.2493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9458   -1.7682   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.0156   -2.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9434    1.4527   -1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    1.4608   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    0.0678   -0.9705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3309   -0.8418   -1.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1049   -0.9942    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -2.2135   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -2.8065   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.8717   -0.3307 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0470   -0.4077   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3007    0.4889   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    0.1371    0.7814 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1331    0.7975    2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -1.4044    0.9393 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2913   -1.8612   -0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -1.7396    2.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.2469    2.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3863   -3.4857    3.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433   -3.9519    3.3677 S   0  0  1  0  0  6  0  0  0  0  0  0
    8.5175   -2.9539    2.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4473   -3.9039    4.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395   -5.2919    2.7975 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.3090   -3.9567    2.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -3.6798    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104   -2.1753    0.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2567   -1.5469    1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -0.3755    1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648    7.3008   -2.7155 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -2.8681    4.2036   -4.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    5.4115   -3.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    3.8160   -2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188    3.9685   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700    4.3908   -4.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081    5.7602   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    4.6328   -5.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760    2.0767   -4.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    2.2289   -5.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474    1.4594   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.5796   -4.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -0.1915   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -2.4834   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -1.9025   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173   -2.0386   -3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.1176   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    2.1162   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    1.8267   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    1.6536    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    2.2472   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    0.0784   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.6578    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -1.4295    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -0.0395    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -2.1225   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -2.9274   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -3.1017    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -3.7411   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.9332   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    1.5410   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.3870   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    0.5717    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    0.7701    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490   -1.7466   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -1.2582    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104   -1.3381    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864   -3.6472    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719   -5.0367    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -3.6491    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -4.1313    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -4.2018    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -2.2119    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -1.2506    2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 25 26  1  0
 19 18  1  0
 20 21  1  0
 17 18  1  0
 13 14  1  1
 24 22  1  0
  9  7  1  0
 33 32  1  1
  7  6  1  0
 33 22  1  0
  6  5  2  0
  5  4  1  0
 17 16  1  0
  4  2  1  0
 18 12  1  0
  2  1  1  0
 13 15  1  0
  7  8  1  0
 15 16  1  0
 17 65  1  6
 13 12  1  0
 12 57  1  6
 31 25  1  0
 22 23  1  6
 31 32  1  0
 26 27  1  0
 25 24  1  0
 27 30  1  6
 33 17  1  0
 22 20  1  0
 27 28  2  0
 12 11  1  0
 27 29  2  0
 11 10  1  0
 33 34  1  0
 10  9  1  0
 18 35  1  1
 34 35  1  0
  9 13  1  0
  2  3  1  0
 31 74  1  0
 31 75  1  0
 25 73  1  6
 24 71  1  0
 24 72  1  0
 32 76  1  0
 32 77  1  0
 20 68  1  6
 19 66  1  0
 19 67  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 11 55  1  0
 11 56  1  0
 10 53  1  0
 10 54  1  0
  9 52  1  6
 21 69  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
  7 48  1  1
  6 47  1  0
  5 46  1  0
  4 44  1  0
  4 45  1  0
  2 40  1  1
  1 37  1  0
  1 38  1  0
  1 39  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
 23 70  1  0
 34 78  1  0
 34 79  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
M  CHG  2  30  -1  36   1
M  END


  Mrv1652306202101383D          

 79 82  0  0  0  0            999 V2000
   -3.4029    4.3446   -3.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    3.8468   -3.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6228    4.7065   -4.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    2.3648   -4.0230 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3146    1.4377   -3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    0.6031   -3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -0.3341   -2.2493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9458   -1.7682   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.0156   -2.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9434    1.4527   -1.5982 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3447    1.4608   -0.7627 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9235    0.0678   -0.9705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3309   -0.8418   -1.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1049   -0.9942    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -2.2135   -1.5377 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2217   -2.8065   -0.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4276   -1.8717   -0.3307 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0470   -0.4077   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3007    0.4889   -0.2188 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4095    0.1371    0.7814 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1331    0.7975    2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -1.4044    0.9393 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2913   -1.8612   -0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -1.7396    2.1701 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6542   -3.2469    2.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3863   -3.4857    3.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433   -3.9519    3.3677 S   0  0  1  0  0  6  0  0  0  0  0  0
    8.5175   -2.9539    2.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4473   -3.9039    4.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395   -5.2919    2.7975 O   0  5  0  0  0  1  0  0  0  0  0  0
    4.3090   -3.9567    2.4367 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4347   -3.6798    1.2172 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2104   -2.1753    0.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2567   -1.5469    1.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6821   -0.3755    1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648    7.3008   -2.7155 Na  0  3  0  0  0 15  0  0  0  0  0  0
   -2.8681    4.2036   -4.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    5.4115   -3.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    3.8160   -2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188    3.9685   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700    4.3908   -4.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081    5.7602   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    4.6328   -5.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760    2.0767   -4.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    2.2289   -5.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474    1.4594   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.5796   -4.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -0.1915   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -2.4834   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -1.9025   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173   -2.0386   -3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.1176   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    2.1162   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    1.8267   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    1.6536    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    2.2472   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    0.0784   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.6578    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -1.4295    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -0.0395    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -2.1225   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -2.9274   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -3.1017    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -3.7411   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.9332   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    1.5410   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.3870   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    0.5717    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    0.7701    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490   -1.7466   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -1.2582    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104   -1.3381    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864   -3.6472    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719   -5.0367    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -3.6491    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -4.1313    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -4.2018    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -2.2119    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -1.2506    2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0  0  0  0
 25 26  1  0  0  0  0
 19 18  1  0  0  0  0
 20 21  1  0  0  0  0
 17 18  1  0  0  0  0
 13 14  1  1  0  0  0
 24 22  1  0  0  0  0
  9  7  1  0  0  0  0
 33 32  1  1  0  0  0
  7  6  1  0  0  0  0
 33 22  1  0  0  0  0
  6  5  2  0  0  0  0
  5  4  1  0  0  0  0
 17 16  1  0  0  0  0
  4  2  1  0  0  0  0
 18 12  1  0  0  0  0
  2  1  1  0  0  0  0
 13 15  1  0  0  0  0
  7  8  1  0  0  0  0
 15 16  1  0  0  0  0
 17 65  1  6  0  0  0
 13 12  1  0  0  0  0
 12 57  1  6  0  0  0
 31 25  1  0  0  0  0
 22 23  1  6  0  0  0
 31 32  1  0  0  0  0
 26 27  1  0  0  0  0
 25 24  1  0  0  0  0
 27 30  1  6  0  0  0
 33 17  1  0  0  0  0
 22 20  1  0  0  0  0
 27 28  2  0  0  0  0
 12 11  1  0  0  0  0
 27 29  2  0  0  0  0
 11 10  1  0  0  0  0
 33 34  1  0  0  0  0
 10  9  1  0  0  0  0
 18 35  1  1  0  0  0
 34 35  1  0  0  0  0
  9 13  1  0  0  0  0
  2  3  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 25 73  1  6  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 20 68  1  6  0  0  0
 19 66  1  0  0  0  0
 19 67  1  0  0  0  0
 15 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 63  1  0  0  0  0
 16 64  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
  9 52  1  6  0  0  0
 21 69  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 14 60  1  0  0  0  0
  7 48  1  1  0  0  0
  6 47  1  0  0  0  0
  5 46  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  2 40  1  1  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
 23 70  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  CHG  2  30  -1  36   1
M  END
> <DATABASE_ID>
NP0032971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Na+].[H]O[C@]1([H])C([H])([H])[C@]23OC([H])([H])[C@@]4(C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]14O[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]31[H])[C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O7S.Na/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25;/h5,7,17-23,28-29H,6,8-16H2,1-4H3,(H,30,31,32);/q;+1/p-1/b7-5+;/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+;/m1./s1

> <INCHI_KEY>
OZULCLLLPIEFBL-FUPZROSBSA-M

> <FORMULA>
C27H43NaO7S

> <MOLECULAR_WEIGHT>
534.68

> <EXACT_MASS>
534.26271918

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
56.557173759162254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(2R,3E)-6-methylhept-3-en-2-yl]-19-oxapentacyclo[8.7.2.0^{1,13}.0^{2,10}.0^{5,9}]nonadecan-15-yl sulfate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
1.9985663268776461

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.20336313719815

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6122368508285012

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2875161888239974

> <JCHEM_POLAR_SURFACE_AREA>
116.11999999999999

> <JCHEM_REFRACTIVITY>
132.34829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(2R,3E)-6-methylhept-3-en-2-yl]-19-oxapentacyclo[8.7.2.0^{1,13}.0^{2,10}.0^{5,9}]nonadecan-15-yl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -3.4029    4.3446   -3.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    3.8468   -3.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6228    4.7065   -4.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    2.3648   -4.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    1.4377   -3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    0.6031   -3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -0.3341   -2.2493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9458   -1.7682   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.0156   -2.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9434    1.4527   -1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    1.4608   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    0.0678   -0.9705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3309   -0.8418   -1.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1049   -0.9942    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -2.2135   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -2.8065   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.8717   -0.3307 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0470   -0.4077   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3007    0.4889   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    0.1371    0.7814 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1331    0.7975    2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -1.4044    0.9393 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2913   -1.8612   -0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -1.7396    2.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.2469    2.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3863   -3.4857    3.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433   -3.9519    3.3677 S   0  0  1  0  0  6  0  0  0  0  0  0
    8.5175   -2.9539    2.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4473   -3.9039    4.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395   -5.2919    2.7975 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.3090   -3.9567    2.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -3.6798    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104   -2.1753    0.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2567   -1.5469    1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -0.3755    1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648    7.3008   -2.7155 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -2.8681    4.2036   -4.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    5.4115   -3.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    3.8160   -2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188    3.9685   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700    4.3908   -4.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081    5.7602   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    4.6328   -5.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760    2.0767   -4.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    2.2289   -5.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474    1.4594   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.5796   -4.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -0.1915   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -2.4834   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -1.9025   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173   -2.0386   -3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.1176   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    2.1162   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    1.8267   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    1.6536    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    2.2472   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    0.0784   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.6578    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -1.4295    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -0.0395    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -2.1225   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -2.9274   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -3.1017    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -3.7411   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.9332   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    1.5410   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.3870   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    0.5717    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    0.7701    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490   -1.7466   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -1.2582    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104   -1.3381    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864   -3.6472    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719   -5.0367    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -3.6491    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -4.1313    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -4.2018    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -2.2119    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -1.2506    2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 25 26  1  0
 19 18  1  0
 20 21  1  0
 17 18  1  0
 13 14  1  1
 24 22  1  0
  9  7  1  0
 33 32  1  1
  7  6  1  0
 33 22  1  0
  6  5  2  0
  5  4  1  0
 17 16  1  0
  4  2  1  0
 18 12  1  0
  2  1  1  0
 13 15  1  0
  7  8  1  0
 15 16  1  0
 17 65  1  6
 13 12  1  0
 12 57  1  6
 31 25  1  0
 22 23  1  6
 31 32  1  0
 26 27  1  0
 25 24  1  0
 27 30  1  6
 33 17  1  0
 22 20  1  0
 27 28  2  0
 12 11  1  0
 27 29  2  0
 11 10  1  0
 33 34  1  0
 10  9  1  0
 18 35  1  1
 34 35  1  0
  9 13  1  0
  2  3  1  0
 31 74  1  0
 31 75  1  0
 25 73  1  6
 24 71  1  0
 24 72  1  0
 32 76  1  0
 32 77  1  0
 20 68  1  6
 19 66  1  0
 19 67  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 11 55  1  0
 11 56  1  0
 10 53  1  0
 10 54  1  0
  9 52  1  6
 21 69  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
  7 48  1  1
  6 47  1  0
  5 46  1  0
  4 44  1  0
  4 45  1  0
  2 40  1  1
  1 37  1  0
  1 38  1  0
  1 39  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
 23 70  1  0
 34 78  1  0
 34 79  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
M  CHG  2  30  -1  36   1
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.403   4.345  -3.511  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.847   3.847  -3.611  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.623   4.707  -4.611  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.924   2.365  -4.023  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.315   1.438  -3.008  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.296   0.603  -3.273  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.681  -0.334  -2.249  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.946  -1.768  -2.711  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.174  -0.016  -2.067  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.943   1.453  -1.598  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.345   1.461  -0.763  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.924   0.068  -0.971  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.331  -0.842  -1.044  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.105  -0.994   0.286  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.163  -2.213  -1.538  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.222  -2.807  -0.596  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.428  -1.872  -0.331  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.047  -0.408  -0.044  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.301   0.489  -0.219  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.410   0.137   0.781  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.133   0.798   2.021  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.586  -1.404   0.939  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.291  -1.861  -0.238  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.449  -1.740   2.170  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.654  -3.247   2.329  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.386  -3.486   3.519  0.00  0.00           O+0
HETATM   27  S   UNK     0       7.943  -3.952   3.368  0.00  0.00           S+0
HETATM   28  O   UNK     0       8.518  -2.954   2.468  0.00  0.00           O+0
HETATM   29  O   UNK     0       8.447  -3.904   4.735  0.00  0.00           O+0
HETATM   30  O   UNK     0       7.840  -5.292   2.797  0.00  0.00           O-1
HETATM   31  C   UNK     0       4.309  -3.957   2.437  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.435  -3.680   1.217  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.210  -2.175   0.967  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.257  -1.547   1.994  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.682  -0.376   1.355  0.00  0.00           O+0
HETATM   36 Na   UNK     0       8.765   7.301  -2.716  0.00  0.00          Na+1
HETATM   37  H   UNK     0      -2.868   4.204  -4.456  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.377   5.412  -3.264  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.853   3.816  -2.726  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.319   3.969  -2.627  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.670   4.391  -4.666  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.608   5.760  -4.313  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.193   4.633  -5.616  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.976   2.077  -4.143  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.451   2.229  -5.004  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.747   1.459  -2.010  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.867   0.580  -4.273  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.196  -0.192  -1.291  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.761  -2.483  -1.906  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.992  -1.903  -3.009  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.317  -2.039  -3.566  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.694  -0.118  -3.054  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.845   2.116  -2.465  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.775   1.827  -0.990  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.118   1.654   0.292  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.026   2.247  -1.103  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.371   0.078  -1.980  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.967  -1.658   0.160  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.504  -1.430   1.085  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.486  -0.040   0.661  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.593  -2.123  -2.543  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.661  -2.927  -1.619  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.730  -3.102   0.336  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.593  -3.741  -1.036  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.061  -1.933  -1.225  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.029   1.541  -0.071  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.683   0.387  -1.242  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.348   0.572   0.415  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.166   0.770   2.156  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.249  -1.747  -0.076  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.432  -1.258   2.081  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.010  -1.338   3.091  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.186  -3.647   1.456  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.472  -5.037   2.539  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.792  -3.649   3.355  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.904  -4.131   0.334  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.482  -4.202   1.360  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.428  -2.212   2.259  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.732  -1.251   2.933  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3   40                                             
CONECT    3    2   41   42   43                                             
CONECT    4    5    2   44   45                                             
CONECT    5    6    4   46                                                  
CONECT    6    7    5   47                                                  
CONECT    7    9    6    8   48                                             
CONECT    8    7   49   50   51                                             
CONECT    9    7   10   13   52                                             
CONECT   10   11    9   53   54                                             
CONECT   11   12   10   55   56                                             
CONECT   12   18   13   57   11                                             
CONECT   13   14   15   12    9                                             
CONECT   14   13   58   59   60                                             
CONECT   15   13   16   61   62                                             
CONECT   16   17   15   63   64                                             
CONECT   17   18   16   65   33                                             
CONECT   18   19   17   12   35                                             
CONECT   19   20   18   66   67                                             
CONECT   20   19   21   22   68                                             
CONECT   21   20   69                                                       
CONECT   22   24   33   23   20                                             
CONECT   23   22   70                                                       
CONECT   24   22   25   71   72                                             
CONECT   25   26   31   24   73                                             
CONECT   26   25   27                                                       
CONECT   27   26   30   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   25   32   74   75                                             
CONECT   32   33   31   76   77                                             
CONECT   33   32   22   17   34                                             
CONECT   34   33   35   78   79                                             
CONECT   35   18   34                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   14                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
   -3.4029    4.3446   -3.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8471    3.8468   -3.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6228    4.7065   -4.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240    2.3648   -4.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146    1.4377   -3.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963    0.6031   -3.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -0.3341   -2.2493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9458   -1.7682   -2.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -0.0156   -2.0675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9434    1.4527   -1.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447    1.4608   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235    0.0678   -0.9705 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3309   -0.8418   -1.0440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1049   -0.9942    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -2.2135   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -2.8065   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -1.8717   -0.3307 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0470   -0.4077   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3007    0.4889   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    0.1371    0.7814 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1331    0.7975    2.0210 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5857   -1.4044    0.9393 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2913   -1.8612   -0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -1.7396    2.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542   -3.2469    2.3285 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3863   -3.4857    3.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433   -3.9519    3.3677 S   0  0  1  0  0  6  0  0  0  0  0  0
    8.5175   -2.9539    2.4677 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4473   -3.9039    4.7352 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8395   -5.2919    2.7975 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.3090   -3.9567    2.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347   -3.6798    1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2104   -2.1753    0.9674 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2567   -1.5469    1.9943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6821   -0.3755    1.3548 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7648    7.3008   -2.7155 Na  0  0  0  0  0 15  0  0  0  0  0  0
   -2.8681    4.2036   -4.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    5.4115   -3.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    3.8160   -2.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188    3.9685   -2.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6700    4.3908   -4.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6081    5.7602   -4.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931    4.6328   -5.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760    2.0767   -4.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4511    2.2289   -5.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7474    1.4594   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8668    0.5796   -4.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1965   -0.1915   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -2.4834   -1.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -1.9025   -3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173   -2.0386   -3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939   -0.1176   -3.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    2.1162   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    1.8267   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179    1.6536    0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    2.2472   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710    0.0784   -1.9799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.6578    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044   -1.4295    1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862   -0.0395    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -2.1225   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -2.9274   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301   -3.1017    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5932   -3.7411   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.9332   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    1.5410   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.3870   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    0.5717    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1655    0.7701    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490   -1.7466   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4317   -1.2582    2.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104   -1.3381    3.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864   -3.6472    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719   -5.0367    2.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -3.6491    3.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038   -4.1313    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816   -4.2018    1.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -2.2119    2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7324   -1.2506    2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 25 26  1  0
 19 18  1  0
 20 21  1  0
 17 18  1  0
 13 14  1  1
 24 22  1  0
  9  7  1  0
 33 32  1  1
  7  6  1  0
 33 22  1  0
  6  5  2  0
  5  4  1  0
 17 16  1  0
  4  2  1  0
 18 12  1  0
  2  1  1  0
 13 15  1  0
  7  8  1  0
 15 16  1  0
 17 65  1  6
 13 12  1  0
 12 57  1  6
 31 25  1  0
 22 23  1  6
 31 32  1  0
 26 27  1  0
 25 24  1  0
 27 30  1  6
 33 17  1  0
 22 20  1  0
 27 28  2  0
 12 11  1  0
 27 29  2  0
 11 10  1  0
 33 34  1  0
 10  9  1  0
 18 35  1  1
 34 35  1  0
  9 13  1  0
  2  3  1  0
 31 74  1  0
 31 75  1  0
 25 73  1  6
 24 71  1  0
 24 72  1  0
 32 76  1  0
 32 77  1  0
 20 68  1  6
 19 66  1  0
 19 67  1  0
 15 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 11 55  1  0
 11 56  1  0
 10 53  1  0
 10 54  1  0
  9 52  1  6
 21 69  1  0
 14 58  1  0
 14 59  1  0
 14 60  1  0
  7 48  1  1
  6 47  1  0
  5 46  1  0
  4 44  1  0
  4 45  1  0
  2 40  1  1
  1 37  1  0
  1 38  1  0
  1 39  1  0
  8 49  1  0
  8 50  1  0
  8 51  1  0
 23 70  1  0
 34 78  1  0
 34 79  1  0
  3 41  1  0
  3 42  1  0
  3 43  1  0
M  CHG  2  30  -1  36   1
M  END

View in JSmol

Synonyms

Value	Source
Sodium (22E)-5alpha-cholest-22-en-8,19-epoxy-3beta,5,6beta-triol-3-sulphate	ChEBI
Sodium (22E)-5a-cholest-22-en-8,19-epoxy-3b,5,6b-triol-3-sulfate	Generator
Sodium (22E)-5a-cholest-22-en-8,19-epoxy-3b,5,6b-triol-3-sulfuric acid	Generator
Sodium (22E)-5a-cholest-22-en-8,19-epoxy-3b,5,6b-triol-3-sulphate	Generator
Sodium (22E)-5a-cholest-22-en-8,19-epoxy-3b,5,6b-triol-3-sulphuric acid	Generator
Sodium (22E)-5alpha-cholest-22-en-8,19-epoxy-3beta,5,6beta-triol-3-sulfate	Generator
Sodium (22E)-5alpha-cholest-22-en-8,19-epoxy-3beta,5,6beta-triol-3-sulfuric acid	Generator
Sodium (22E)-5alpha-cholest-22-en-8,19-epoxy-3beta,5,6beta-triol-3-sulphuric acid	Generator
Sodium (22E)-5α-cholest-22-en-8,19-epoxy-3β,5,6β-triol-3-sulfate	Generator
Sodium (22E)-5α-cholest-22-en-8,19-epoxy-3β,5,6β-triol-3-sulfuric acid	Generator
Sodium (22E)-5α-cholest-22-en-8,19-epoxy-3β,5,6β-triol-3-sulphate	Generator
Sodium (22E)-5α-cholest-22-en-8,19-epoxy-3β,5,6β-triol-3-sulphuric acid	Generator

Chemical Formula

C₂₇H₄₃NaO₇S

Average Mass

534.6800 Da

Monoisotopic Mass

534.26272 Da

IUPAC Name

sodium (1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(2R,3E)-6-methylhept-3-en-2-yl]-19-oxapentacyclo[8.7.2.0^{1,13}.0^{2,10}.0^{5,9}]nonadecan-15-yl sulfate

Traditional Name

sodium (1R,2R,5R,6R,9R,10R,12R,13R,15S)-12,13-dihydroxy-5-methyl-6-[(2R,3E)-6-methylhept-3-en-2-yl]-19-oxapentacyclo[8.7.2.0^{1,13}.0^{2,10}.0^{5,9}]nonadecan-15-yl sulfate

CAS Registry Number

Not Available

SMILES

[Na+].[H]O[C@]1([H])C([H])([H])[C@]23OC([H])([H])[C@@]4(C([H])([H])C([H])([H])[C@]([H])(O[S]([O-])(=O)=O)C([H])([H])[C@]14O[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]31[H])[C@@]([H])(C(\[H])=C(/[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H44O7S.Na/c1-17(2)6-5-7-18(3)20-8-9-21-24(20,4)12-11-22-25-13-10-19(34-35(30,31)32)14-27(25,29)23(28)15-26(21,22)33-16-25;/h5,7,17-23,28-29H,6,8-16H2,1-4H3,(H,30,31,32);/q;+1/p-1/b7-5+;/t18-,19+,20-,21-,22-,23-,24-,25+,26-,27+;/m1./s1

InChI Key

OZULCLLLPIEFBL-FUPZROSBSA-M

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Genus Euryspongia	JEOL database	Boonlarppradab, C., et al, J. Nat. Prod. 70, 846 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroids and steroid derivatives. Steroids and steroid derivatives are compounds based on the cyclopenta[a]phenanthrene carbon skeleton, partially or completely hydrogenated; there are usually methyl groups at C-10 and C-13, and often an alkyl group at C-17. By extension, one or more bond scissions, ring expansions and/or ring contractions of the skeleton may have occurred.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Not Available

Direct Parent

Steroids and steroid derivatives

Alternative Parents

Substituents

Cholane-skeleton
Oxepane
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Cyclic alcohol
Organic sulfuric acid or derivatives
Tertiary alcohol
Tetrahydrofuran
1,2-diol
Secondary alcohol
Oxacycle
Ether
Dialkyl ether
Organic alkali metal salt
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Alcohol
Organic salt
Organic sodium salt
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

organic sodium salt (CHEBI:65889 )

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	2.92	ALOGPS
logP	2	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	-1.6	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.12 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	132.35 m³·mol⁻¹	ChemAxon
Polarizability	56.56 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17614088

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65889

Good Scents ID

Not Available

References

General References

Boonlarppradab C, Faulkner DJ: Eurysterols A and B, cytotoxic and antifungal steroidal sulfates from a marine sponge of the genus Euryspongia. J Nat Prod. 2007 May;70(5):846-8. doi: 10.1021/np060472c. Epub 2007 Mar 23. [PubMed:17378608 ]
Taspinar O, Wilczek T, Erver J, Breugst M, Neudorfl JM, Schmalz HG: Synthesis of the 8,19-Epoxysteroid Eurysterol A. Chemistry. 2020 Apr 1;26(19):4256-4260. doi: 10.1002/chem.202000585. Epub 2020 Mar 9. [PubMed:32031278 ]
Boonlarppradab, C., et al. (2007). Boonlarppradab, C., et al, J. Nat. Prod. 70, 846 (2007). J. Nat. Prod..

Showing NP-Card for eurysterol B (NP0032971)

MOL for NP0032971 (eurysterol B)

3D MOL for NP0032971 (eurysterol B)

3D SDF for NP0032971 (eurysterol B)

3D-SDF for NP0032971 (eurysterol B)

PDB for NP0032971 (eurysterol B)

3D PDB for NP0032971 (eurysterol B)

SMILES for NP0032971 (eurysterol B)

INCHI for NP0032971 (eurysterol B)

Structure for NP0032971 (eurysterol B)

3D Structure for NP0032971 (eurysterol B)