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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:45:31 UTC

Update Date

2021-09-26 23:18:09 UTC

HMDB ID

HMDB0260191

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

Description

(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Based on a literature review very few articles have been published on (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (8s,9s,10r,13s,14s,17r)-1-hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309122101452D          

 43 46  0  0  0  0            999 V2000
   10.6688   -2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0853   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8480   -2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5017   -1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2644   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9181   -1.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6808   -1.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7898   -2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5525   -3.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2062   -2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9689   -2.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6226   -2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3853   -2.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0390   -2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8017   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9107   -3.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4555   -1.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3465   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0002   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8913    0.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7629   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8719   -1.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2182   -2.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3271   -3.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0898   -3.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7435   -2.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6346   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1988   -4.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8794   -4.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6463   -5.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8216   -5.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5450   -4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7823   -4.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6734   -3.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8715   -3.8011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9475   -5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7496   -6.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0018   -6.6872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4253   -6.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1730   -6.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0813   -5.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5644   -2.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 32 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END

HMDB0260191
     RDKit          3D
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-1...
101104  0  0  0  0  0  0  0  0999 V2000
   10.1439   -0.6686   -1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1010   -2.1206   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908   -2.5252   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3085   -2.2068    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640   -0.7708    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386   -0.4896    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   -0.9532    2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -0.7411    3.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9185   -1.4264    2.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559   -1.2515    1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498    0.1674    0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    0.8188    1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    2.2303    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865    2.2747   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    1.5465   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4916    1.6843   -1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    1.3087   -2.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    2.1586   -2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    2.2245   -3.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329    2.6998   -4.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425    2.6981   -5.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069    3.1627   -3.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    3.1094   -2.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323    3.6259   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377    2.5785   -0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1751    1.2278   -1.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119    1.0534   -1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    0.1790   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1212   -0.6473   -0.8424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -0.7931    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751   -1.1197   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9488   -1.9770   -1.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0349    0.1270   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8159    0.4903    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9326   -0.7859    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429   -1.8604    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028   -2.2616   -0.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9322   -3.0566    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086   -4.1479    0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2358   -3.1776    2.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0323   -4.5125    2.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    2.4222   -1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7816    3.2290   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1303   -0.4140   -2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1721   -0.0748   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218   -0.3502   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4429   -2.6777   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1334   -2.5583   -1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4582   -2.1304    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7935   -3.6496    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1071   -2.7192    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6062   -2.7324   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6436   -0.1546    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8952   -0.3283   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4725    0.6426    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -0.8919    0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6231   -2.0691    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000   -0.5072    2.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850    0.3994    3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854   -0.9587    4.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1408   -2.5512    2.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -1.3210    3.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792   -1.7954    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -1.8058    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8307    2.7339    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1854    2.7857    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    3.3504   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952    1.9020   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7484    3.7173   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 43 99  1  0
 43100  1  0
 43101  1  0
M  END

  Mrv1652309122101452D          

 43 46  0  0  0  0            999 V2000
   10.6688   -2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9181   -1.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6808   -1.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7898   -2.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5525   -3.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2062   -2.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9689   -2.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6226   -2.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.0390   -2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8017   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9107   -3.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3465   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0002   -0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8913    0.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7629   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3271   -3.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.6463   -5.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8216   -5.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0813   -5.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5644   -2.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 18 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 32 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260191

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)C1=CC(=O)C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C12C

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(40)30-23-27(39)22-26-18-19-28-29-20-21-37(43,33(42)25-38)35(29,2)24-32(41)34(28)36(26,30)3/h22-23,28-29,32,34,38,41,43H,4-21,24-25H2,1-3H3

> <INCHI_KEY>
NVQHZSOWKFFBAM-UHFFFAOYSA-N

> <FORMULA>
C37H58O6

> <MOLECULAR_WEIGHT>
598.865

> <EXACT_MASS>
598.423339588

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.97789951924479

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hexadecanoyl-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
6.82

> <JCHEM_LOGP>
7.51759780966667

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.864219975091569

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584668795236155

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8518833426148937

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
172.48350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hexadecanoyl-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260191
     RDKit          3D
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-1...
101104  0  0  0  0  0  0  0  0999 V2000
   10.1439   -0.6686   -1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1010   -2.1206   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6908   -2.5252   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3085   -2.2068    0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9640   -0.7708    0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5386   -0.4896    0.9710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306   -0.9532    2.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507   -0.7411    3.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0498    0.1674    0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    0.8188    1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195    2.2303    1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0846    1.5465   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7111    2.1586   -2.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    2.2245   -3.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329    2.6998   -4.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425    2.6981   -5.5442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069    3.1627   -3.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066    3.1094   -2.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323    3.6259   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9326   -0.7859    1.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429   -1.8604    0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3028   -2.2616   -0.5322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9322   -3.0566    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1303   -0.4140   -2.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1721   -0.0748   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218   -0.3502   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2650   -2.6724    2.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590   -5.0326    2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4369    4.1347   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9033    2.6281    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484    3.7173   -0.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  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  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 27 42  1  0
 42 43  1  0
 42 18  1  0
 42 23  1  0
 33 26  1  0
 36 31  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  0
  7 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  0
  9 62  1  0
 10 63  1  0
 10 64  1  0
 11 65  1  0
 11 66  1  0
 12 67  1  0
 12 68  1  0
 13 69  1  0
 13 70  1  0
 14 71  1  0
 14 72  1  0
 15 73  1  0
 15 74  1  0
 19 75  1  0
 22 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 32 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 35 94  1  0
 37 95  1  0
 40 96  1  0
 40 97  1  0
 41 98  1  0
 43 99  1  0
 43100  1  0
 43101  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      19.915  -4.033   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.559  -3.681   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.983  -4.268   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.203  -3.328   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.627  -3.915   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.847  -2.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.271  -3.563   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.474  -5.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.898  -5.677   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.118  -4.737   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.542  -5.325   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.762  -4.385   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.186  -4.972   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.406  -4.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.830  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      39.033  -6.147   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      40.050  -3.681   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      39.847  -2.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.067  -1.215   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      40.864   0.312   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      42.491  -1.802   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.694  -3.328   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.474  -4.268   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      41.677  -5.794   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.101  -6.381   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      44.321  -5.442   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      44.118  -3.915   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      43.304  -7.908   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.575  -8.778   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      44.140 -10.255   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      42.600 -10.298   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      42.084  -8.847   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.660  -8.260   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      40.457  -6.734   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      38.960  -7.095   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      40.969  -9.909   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.466 -11.832   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      41.070 -12.483   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      43.727 -12.716   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      45.123 -12.065   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      41.218 -10.978   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      40.254  -5.207   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   18   25   43                                             
CONECT   25   24   26   35                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   26   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   38   42                                             
CONECT   33   32   29   34   37                                             
CONECT   34   33   35                                                       
CONECT   35   34   25   36                                                  
CONECT   36   35                                                            
CONECT   37   33                                                            
CONECT   38   32   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   32                                                            
CONECT   43   24                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0260191
HETATM    1  C1  UNL     1      10.144  -0.669  -1.726  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.101  -2.121  -1.407  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.691  -2.525  -0.050  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.309  -2.207   0.411  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.964  -0.771   0.438  1.00  0.00           C  
HETATM    6  C6  UNL     1       6.539  -0.490   0.971  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.431  -0.953   2.373  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.151  -0.741   3.090  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.919  -1.426   2.684  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.356  -1.252   1.335  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.050   0.167   0.928  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.045   0.819   1.849  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.819   2.230   1.377  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.286   2.275  -0.005  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.085   1.547  -0.127  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.492   1.684  -1.516  1.00  0.00           C  
HETATM   17  O1  UNL     1       0.462   1.309  -2.336  1.00  0.00           O  
HETATM   18  C17 UNL     1      -1.711   2.159  -2.133  1.00  0.00           C  
HETATM   19  C18 UNL     1      -1.734   2.224  -3.480  1.00  0.00           C  
HETATM   20  C19 UNL     1      -2.833   2.700  -4.287  1.00  0.00           C  
HETATM   21  O2  UNL     1      -2.742   2.698  -5.544  1.00  0.00           O  
HETATM   22  C20 UNL     1      -4.007   3.163  -3.577  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.007   3.109  -2.280  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.232   3.626  -1.570  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.638   2.579  -0.588  1.00  0.00           C  
HETATM   26  C24 UNL     1      -5.175   1.228  -1.173  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.712   1.053  -1.174  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.110   0.179  -0.187  1.00  0.00           C  
HETATM   29  O3  UNL     1      -2.121  -0.647  -0.842  1.00  0.00           O  
HETATM   30  C27 UNL     1      -4.071  -0.793   0.475  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.275  -1.120  -0.303  1.00  0.00           C  
HETATM   32  C29 UNL     1      -4.949  -1.977  -1.514  1.00  0.00           C  
HETATM   33  C30 UNL     1      -6.035   0.127  -0.709  1.00  0.00           C  
HETATM   34  C31 UNL     1      -6.816   0.490   0.549  1.00  0.00           C  
HETATM   35  C32 UNL     1      -6.933  -0.786   1.349  1.00  0.00           C  
HETATM   36  C33 UNL     1      -6.343  -1.860   0.463  1.00  0.00           C  
HETATM   37  O4  UNL     1      -7.303  -2.262  -0.532  1.00  0.00           O  
HETATM   38  C34 UNL     1      -5.932  -3.057   1.180  1.00  0.00           C  
HETATM   39  O5  UNL     1      -6.209  -4.148   0.636  1.00  0.00           O  
HETATM   40  C35 UNL     1      -5.236  -3.178   2.471  1.00  0.00           C  
HETATM   41  O6  UNL     1      -5.032  -4.512   2.841  1.00  0.00           O  
HETATM   42  C36 UNL     1      -2.988   2.422  -1.419  1.00  0.00           C  
HETATM   43  C37 UNL     1      -2.782   3.229  -0.209  1.00  0.00           C  
HETATM   44  H1  UNL     1      11.130  -0.414  -2.259  1.00  0.00           H  
HETATM   45  H2  UNL     1      10.172  -0.075  -0.795  1.00  0.00           H  
HETATM   46  H3  UNL     1       9.322  -0.350  -2.378  1.00  0.00           H  
HETATM   47  H4  UNL     1       9.443  -2.678  -2.143  1.00  0.00           H  
HETATM   48  H5  UNL     1      11.133  -2.558  -1.602  1.00  0.00           H  
HETATM   49  H6  UNL     1      10.458  -2.130   0.678  1.00  0.00           H  
HETATM   50  H7  UNL     1       9.793  -3.650   0.052  1.00  0.00           H  
HETATM   51  H8  UNL     1       8.107  -2.719   1.385  1.00  0.00           H  
HETATM   52  H9  UNL     1       7.606  -2.732  -0.311  1.00  0.00           H  
HETATM   53  H10 UNL     1       8.644  -0.155   1.056  1.00  0.00           H  
HETATM   54  H11 UNL     1       7.895  -0.328  -0.603  1.00  0.00           H  
HETATM   55  H12 UNL     1       6.473   0.643   0.937  1.00  0.00           H  
HETATM   56  H13 UNL     1       5.804  -0.892   0.297  1.00  0.00           H  
HETATM   57  H14 UNL     1       6.623  -2.069   2.412  1.00  0.00           H  
HETATM   58  H15 UNL     1       7.300  -0.507   2.940  1.00  0.00           H  
HETATM   59  H16 UNL     1       4.985   0.399   3.100  1.00  0.00           H  
HETATM   60  H17 UNL     1       5.385  -0.959   4.196  1.00  0.00           H  
HETATM   61  H18 UNL     1       4.141  -2.551   2.778  1.00  0.00           H  
HETATM   62  H19 UNL     1       3.114  -1.321   3.486  1.00  0.00           H  
HETATM   63  H20 UNL     1       3.879  -1.795   0.558  1.00  0.00           H  
HETATM   64  H21 UNL     1       2.319  -1.806   1.374  1.00  0.00           H  
HETATM   65  H22 UNL     1       3.942   0.779   0.827  1.00  0.00           H  
HETATM   66  H23 UNL     1       2.559   0.092  -0.084  1.00  0.00           H  
HETATM   67  H24 UNL     1       1.070   0.299   1.859  1.00  0.00           H  
HETATM   68  H25 UNL     1       2.442   0.909   2.888  1.00  0.00           H  
HETATM   69  H26 UNL     1       2.831   2.734   1.395  1.00  0.00           H  
HETATM   70  H27 UNL     1       1.185   2.786   2.110  1.00  0.00           H  
HETATM   71  H28 UNL     1       0.996   3.350  -0.205  1.00  0.00           H  
HETATM   72  H29 UNL     1       1.995   1.902  -0.733  1.00  0.00           H  
HETATM   73  H30 UNL     1      -0.671   1.961   0.668  1.00  0.00           H  
HETATM   74  H31 UNL     1       0.118   0.448   0.110  1.00  0.00           H  
HETATM   75  H32 UNL     1      -0.813   1.875  -3.978  1.00  0.00           H  
HETATM   76  H33 UNL     1      -4.854   3.541  -4.141  1.00  0.00           H  
HETATM   77  H34 UNL     1      -4.982   4.610  -1.160  1.00  0.00           H  
HETATM   78  H35 UNL     1      -6.040   3.827  -2.327  1.00  0.00           H  
HETATM   79  H36 UNL     1      -5.269   2.787   0.394  1.00  0.00           H  
HETATM   80  H37 UNL     1      -6.762   2.521  -0.648  1.00  0.00           H  
HETATM   81  H38 UNL     1      -5.460   1.376  -2.286  1.00  0.00           H  
HETATM   82  H39 UNL     1      -3.484   0.554  -2.208  1.00  0.00           H  
HETATM   83  H40 UNL     1      -2.581   0.651   0.661  1.00  0.00           H  
HETATM   84  H41 UNL     1      -1.990  -1.466  -0.319  1.00  0.00           H  
HETATM   85  H42 UNL     1      -3.470  -1.751   0.566  1.00  0.00           H  
HETATM   86  H43 UNL     1      -4.335  -0.480   1.508  1.00  0.00           H  
HETATM   87  H44 UNL     1      -5.165  -1.426  -2.455  1.00  0.00           H  
HETATM   88  H45 UNL     1      -3.895  -2.316  -1.460  1.00  0.00           H  
HETATM   89  H46 UNL     1      -5.563  -2.906  -1.551  1.00  0.00           H  
HETATM   90  H47 UNL     1      -6.797  -0.202  -1.447  1.00  0.00           H  
HETATM   91  H48 UNL     1      -6.270   1.214   1.188  1.00  0.00           H  
HETATM   92  H49 UNL     1      -7.819   0.878   0.325  1.00  0.00           H  
HETATM   93  H50 UNL     1      -7.987  -1.056   1.552  1.00  0.00           H  
HETATM   94  H51 UNL     1      -6.318  -0.758   2.275  1.00  0.00           H  
HETATM   95  H52 UNL     1      -8.076  -1.649  -0.444  1.00  0.00           H  
HETATM   96  H53 UNL     1      -5.816  -2.733   3.316  1.00  0.00           H  
HETATM   97  H54 UNL     1      -4.265  -2.672   2.468  1.00  0.00           H  
HETATM   98  H55 UNL     1      -5.859  -5.033   2.916  1.00  0.00           H  
HETATM   99  H56 UNL     1      -3.437   4.135  -0.101  1.00  0.00           H  
HETATM  100  H57 UNL     1      -2.903   2.628   0.700  1.00  0.00           H  
HETATM  101  H58 UNL     1      -1.748   3.717  -0.193  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3   47   48
CONECT    3    4   49   50
CONECT    4    5   51   52
CONECT    5    6   53   54
CONECT    6    7   55   56
CONECT    7    8   57   58
CONECT    8    9   59   60
CONECT    9   10   61   62
CONECT   10   11   63   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   73   74
CONECT   16   17   17   18
CONECT   18   19   19   42
CONECT   19   20   75
CONECT   20   21   21   22
CONECT   22   23   23   76
CONECT   23   24   42
CONECT   24   25   77   78
CONECT   25   26   79   80
CONECT   26   27   33   81
CONECT   27   28   42   82
CONECT   28   29   30   83
CONECT   29   84
CONECT   30   31   85   86
CONECT   31   32   33   36
CONECT   32   87   88   89
CONECT   33   34   90
CONECT   34   35   91   92
CONECT   35   36   93   94
CONECT   36   37   38
CONECT   37   95
CONECT   38   39   39   40
CONECT   40   41   96   97
CONECT   41   98
CONECT   42   43
CONECT   43   99  100  101
END

HMDB0260191
     RDKit          3D
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-1...
101104  0  0  0  0  0  0  0  0999 V2000
   10.1439   -0.6686   -1.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₇H₅₈O₆

Average Molecular Weight

598.865

Monoisotopic Molecular Weight

598.423339588

IUPAC Name

3-hexadecanoyl-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

Traditional Name

3-hexadecanoyl-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)C1=CC(=O)C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C12C

InChI Identifier

InChI=1S/C37H58O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-31(40)30-23-27(39)22-26-18-19-28-29-20-21-37(43,33(42)25-38)35(29,2)24-32(41)34(28)36(26,30)3/h22-23,28-29,32,34,38,41,43H,4-21,24-25H2,1-3H3

InChI Key

NVQHZSOWKFFBAM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

21-hydroxysteroid
Progestogin-skeleton
Pregnane-skeleton
20-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
Oxosteroid
3-oxosteroid
3-oxo-delta-1,4-steroid
Delta-1,4-steroid
Tertiary alcohol
Cyclic alcohol
Alpha-hydroxy ketone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.82	ALOGPS
logP	7.52	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	172.48 m³·mol⁻¹	ChemAxon
Polarizability	72.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	247.115	32859911
AllCCS	[M+H-H2O]+	246.157	32859911
AllCCS	[M+Na]+	248.217	32859911
AllCCS	[M+NH4]+	247.975	32859911
AllCCS	[M-H]-	238.63	32859911
AllCCS	[M+Na-2H]-	243.322	32859911
AllCCS	[M+HCOO]-	248.601	32859911
DeepCCS	[M-2H]-	282.762	30932474
DeepCCS	[M+Na]+	259.01	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one	CCCCCCCCCCCCCCCC(=O)C1=CC(=O)C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C12C	4384.0	Standard polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one	CCCCCCCCCCCCCCCC(=O)C1=CC(=O)C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C12C	4296.5	Standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one	CCCCCCCCCCCCCCCC(=O)C1=CC(=O)C=C2CCC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C3C12C	4748.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #8	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O)C(=O)CO)C21C	4883.6	Semi standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #8	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O)C(=O)CO)C21C	4722.3	Standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,2TMS,isomer #8	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O)C(=O)CO)C21C	5401.2	Standard polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #10	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O)C(=CO)O[Si](C)(C)C)C21C	4672.9	Semi standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #10	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O)C(=CO)O[Si](C)(C)C)C21C	4594.0	Standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #10	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O)C(=CO)O[Si](C)(C)C)C21C	5366.0	Standard polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #2	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O[Si](C)(C)C)C(=O)CO)C21C	4787.8	Semi standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #2	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O[Si](C)(C)C)C(=O)CO)C21C	4643.4	Standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #2	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O[Si](C)(C)C)C(=O)CO)C21C	5230.4	Standard polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #7	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O)C(=O)CO[Si](C)(C)C)C21C	4837.0	Semi standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #7	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O)C(=O)CO[Si](C)(C)C)C21C	4720.2	Standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,3TMS,isomer #7	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O)C(=O)CO[Si](C)(C)C)C21C	5306.4	Standard polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #1	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C21C	4794.5	Semi standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #1	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C21C	4662.1	Standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #1	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C)C21C	5115.8	Standard polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C21C	4621.5	Semi standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C21C	4577.8	Standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C21C	5016.8	Standard polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #3	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C21C	4593.6	Semi standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #3	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C21C	4556.1	Standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #3	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C)C21C	5177.6	Standard polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #4	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O)CC4(C)C3CCC4(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C21C	4732.1	Semi standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #4	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O)CC4(C)C3CCC4(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C21C	4713.3	Standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #4	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O)CC4(C)C3CCC4(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C21C	5190.8	Standard polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #5	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C21C	4639.4	Semi standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #5	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C21C	4605.9	Standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TMS,isomer #5	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C)CC4(C)C3CCC4(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C)C21C	5255.4	Standard polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #8	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC4(O)C(=O)CO)C21C	5423.9	Semi standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #8	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC4(O)C(=O)CO)C21C	5108.1	Standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,2TBDMS,isomer #8	CCCCCCCCCCCCCCC=C(O[Si](C)(C)C(C)(C)C)C1=CC(=O)C=C2CCC3C(C(O[Si](C)(C)C(C)(C)C)CC4(C)C3CCC4(O)C(=O)CO)C21C	5527.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

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

156963778

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (HMDB0260191)

MOL for HMDB0260191 ((8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one)

3D MOL for HMDB0260191 ((8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one)

3D SDF for HMDB0260191 ((8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one)

3D-SDF for HMDB0260191 ((8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one)

PDB for HMDB0260191 ((8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one)

3D PDB for HMDB0260191 ((8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one)

SMILES for HMDB0260191 ((8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one)

INCHI for HMDB0260191 ((8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one)

Structure for HMDB0260191 ((8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one)

3D Structure for HMDB0260191 ((8S,9S,10R,13S,14S,17R)-1-Hexadecanoyl-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra