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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:11:36 UTC

Update Date

2021-09-26 23:14:40 UTC

HMDB ID

HMDB0258020

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate

Description

[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate, also known as 5,14-dihydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-3-yl pentanoic acid, belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review very few articles have been published on [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(8s,9s,13s,14s,17r)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate 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

  Mrv1652309112121112D          

 27 30  0  0  0  0            999 V2000
   -1.1270   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -6.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287   -6.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -5.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6556   -4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -4.4740    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 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
  8 21  1  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END

HMDB0258020
     RDKit          3D
[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decah...
 59 62  0  0  0  0  0  0  0  0999 V2000
    5.9265   -2.6412    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -2.8783   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -1.5922   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -1.0865    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.1749   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6828   -1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    0.8267    0.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    2.0285    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    3.2502    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    4.4397    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    5.6715    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    4.3845   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    3.1725   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    2.0010   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    0.6408   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -0.0873    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -0.9032    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -1.5223    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -2.3139   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -2.4071    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -3.2338    1.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555   -1.4479    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -0.1164    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.4153   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    0.7704   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021    1.9733   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    3.1827   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -2.8433    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -3.3834    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -1.5960    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191   -3.3765   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   -3.5545   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128   -0.8759   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.8245   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -0.8575    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -1.8764    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    3.2701    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    6.5048    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    5.2854   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    0.1275   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    0.5973    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -0.8062    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.2957    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -1.6997    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -2.0271   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -3.4146   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -2.1870   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -2.9966   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -3.6127    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -1.7899    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435   -1.3809    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    0.5736    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171    0.2194   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -0.8557   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    0.9706   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    2.0610    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    1.9004   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    4.0848   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    3.1049   -1.9534 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 14  8  1  0
 25 15  1  0
 27 13  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
M  END

  Mrv1652309112121112D          

 27 30  0  0  0  0            999 V2000
   -1.1270   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -2.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5855   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -5.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -6.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1287   -6.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0425   -5.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6556   -4.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7205   -4.4740    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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 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
  8 21  1  0  0  0  0
 20 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258020

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=O)OC1=C2C3CCC4(C)C(O)CCC4C3CCC2=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O4/c1-3-4-5-21(26)27-19-13-15(24)12-14-6-7-16-17(22(14)19)10-11-23(2)18(16)8-9-20(23)25/h12-13,16-18,20,24-25H,3-11H2,1-2H3

> <INCHI_KEY>
WBDLOFNMMJEGBW-UHFFFAOYSA-N

> <FORMULA>
C23H32O4

> <MOLECULAR_WEIGHT>
372.505

> <EXACT_MASS>
372.23005951

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.06626028533657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-3-yl pentanoate

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
4.942435479666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377692233741854

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.441187896800324

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839971981663871

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
104.86599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-3-yl pentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258020
     RDKit          3D
[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decah...
 59 62  0  0  0  0  0  0  0  0999 V2000
    5.9265   -2.6412    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -2.8783   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -1.5922   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -1.0865    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.1749   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6828   -1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    0.8267    0.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    2.0285    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    3.2502    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    4.4397    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    5.6715    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    4.3845   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    3.1725   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    2.0010   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    0.6408   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -0.0873    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -0.9032    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -1.5223    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -2.3139   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -2.4071    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -3.2338    1.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555   -1.4479    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -0.1164    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.4153   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    0.7704   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021    1.9733   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    3.1827   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -2.8433    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -3.3834    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -1.5960    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191   -3.3765   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   -3.5545   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128   -0.8759   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.8245   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -0.8575    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -1.8764    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    3.2701    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    6.5048    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    5.2854   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    0.1275   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    0.5973    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -0.8062    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.2957    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -1.6997    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -2.0271   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -3.4146   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -2.1870   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -2.9966   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -3.6127    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -1.7899    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435   -1.3809    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    0.5736    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171    0.2194   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -0.8557   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    0.9706   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    2.0610    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    1.9004   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    4.0848   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    3.1049   -1.9534 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 14  8  1  0
 25 15  1  0
 27 13  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.104  -8.264   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976  -5.596   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.516  -5.596   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       3.286  -4.263   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.286  -6.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.516  -8.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.286  -9.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.826  -9.597   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.596  -8.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.136  -8.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.906  -9.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.136 -10.931   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.596 -10.931   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.826 -12.265   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.286 -12.265   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.516 -10.931   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.976 -10.931   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.206  -9.597   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.976  -8.264   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -9.597   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.167 -12.075   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.574 -11.449   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.413  -9.918   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.557  -8.887   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.812  -8.351   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   21                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   25   27                                             
CONECT   14   13   15   23                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    9   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20    8                                                       
CONECT   22   20                                                            
CONECT   23   14   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   13   26                                                  
CONECT   26   25                                                            
CONECT   27   13                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0258020
HETATM    1  C1  UNL     1       5.927  -2.641   0.582  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.991  -2.878  -0.594  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.307  -1.592  -1.015  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.525  -1.086   0.142  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.798   0.175  -0.130  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.906   0.683  -1.275  1.00  0.00           O  
HETATM    7  O2  UNL     1       2.011   0.827   0.794  1.00  0.00           O  
HETATM    8  C6  UNL     1       1.335   2.028   0.493  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.929   3.250   0.677  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.301   4.440   0.394  1.00  0.00           C  
HETATM   11  O3  UNL     1       1.932   5.672   0.592  1.00  0.00           O  
HETATM   12  C9  UNL     1       0.005   4.384  -0.100  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.622   3.173  -0.296  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.038   2.001  -0.002  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.573   0.641  -0.184  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.474  -0.087   1.119  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.693  -0.903   1.453  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.247  -1.522   0.205  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.238  -2.314  -0.569  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.429  -2.407   0.472  1.00  0.00           C  
HETATM   21  O4  UNL     1      -3.235  -3.234   1.579  1.00  0.00           O  
HETATM   22  C18 UNL     1      -4.555  -1.448   0.676  1.00  0.00           C  
HETATM   23  C19 UNL     1      -4.110  -0.116   0.095  1.00  0.00           C  
HETATM   24  C20 UNL     1      -2.817  -0.415  -0.638  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.913   0.770  -0.763  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.702   1.973  -0.241  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.005   3.183  -0.830  1.00  0.00           C  
HETATM   28  H1  UNL     1       5.432  -2.843   1.555  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.752  -3.383   0.496  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.339  -1.596   0.540  1.00  0.00           H  
HETATM   31  H4  UNL     1       5.519  -3.376  -1.421  1.00  0.00           H  
HETATM   32  H5  UNL     1       4.190  -3.554  -0.230  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.113  -0.876  -1.272  1.00  0.00           H  
HETATM   34  H7  UNL     1       3.710  -1.824  -1.906  1.00  0.00           H  
HETATM   35  H8  UNL     1       4.249  -0.857   0.965  1.00  0.00           H  
HETATM   36  H9  UNL     1       2.860  -1.876   0.547  1.00  0.00           H  
HETATM   37  H10 UNL     1       2.939   3.270   1.062  1.00  0.00           H  
HETATM   38  H11 UNL     1       1.410   6.505   0.362  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.540   5.285  -0.340  1.00  0.00           H  
HETATM   40  H13 UNL     1       0.114   0.127  -0.917  1.00  0.00           H  
HETATM   41  H14 UNL     1      -0.298   0.597   1.975  1.00  0.00           H  
HETATM   42  H15 UNL     1       0.385  -0.806   1.126  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.456  -0.296   1.934  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.398  -1.700   2.161  1.00  0.00           H  
HETATM   45  H18 UNL     1      -1.324  -2.027  -1.638  1.00  0.00           H  
HETATM   46  H19 UNL     1      -1.455  -3.415  -0.503  1.00  0.00           H  
HETATM   47  H20 UNL     1      -0.205  -2.187  -0.252  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.633  -2.997  -0.440  1.00  0.00           H  
HETATM   49  H22 UNL     1      -4.106  -3.613   1.845  1.00  0.00           H  
HETATM   50  H23 UNL     1      -5.514  -1.790   0.230  1.00  0.00           H  
HETATM   51  H24 UNL     1      -4.744  -1.381   1.772  1.00  0.00           H  
HETATM   52  H25 UNL     1      -3.999   0.574   0.934  1.00  0.00           H  
HETATM   53  H26 UNL     1      -4.917   0.219  -0.607  1.00  0.00           H  
HETATM   54  H27 UNL     1      -3.110  -0.856  -1.618  1.00  0.00           H  
HETATM   55  H28 UNL     1      -1.806   0.971  -1.870  1.00  0.00           H  
HETATM   56  H29 UNL     1      -2.604   2.061   0.860  1.00  0.00           H  
HETATM   57  H30 UNL     1      -3.754   1.900  -0.582  1.00  0.00           H  
HETATM   58  H31 UNL     1      -2.570   4.085  -0.534  1.00  0.00           H  
HETATM   59  H32 UNL     1      -1.972   3.105  -1.953  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6    6    7
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   37
CONECT   10   11   12   12
CONECT   11   38
CONECT   12   13   39
CONECT   13   14   14   27
CONECT   14   15
CONECT   15   16   25   40
CONECT   16   17   41   42
CONECT   17   18   43   44
CONECT   18   19   20   24
CONECT   19   45   46   47
CONECT   20   21   22   48
CONECT   21   49
CONECT   22   23   50   51
CONECT   23   24   52   53
CONECT   24   25   54
CONECT   25   26   55
CONECT   26   27   56   57
CONECT   27   58   59
END

HMDB0258020
     RDKit          3D
[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decah...
 59 62  0  0  0  0  0  0  0  0999 V2000
    5.9265   -2.6412    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913   -2.8783   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -1.5922   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -1.0865    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.1749   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6828   -1.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0111    0.8267    0.7943 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352    2.0285    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    3.2502    0.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    4.4397    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    5.6715    0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    4.3845   -0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6220    3.1725   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    2.0010   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726    0.6408   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -0.0873    1.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6930   -0.9032    1.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -1.5223    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385   -2.3139   -0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -2.4071    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2347   -3.2338    1.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5555   -1.4479    0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -0.1164    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8166   -0.4153   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9129    0.7704   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021    1.9733   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0054    3.1827   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -2.8433    1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517   -3.3834    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -1.5960    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5191   -3.3765   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895   -3.5545   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128   -0.8759   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.8245   -1.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488   -0.8575    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601   -1.8764    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    3.2701    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    6.5048    0.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    5.2854   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1141    0.1275   -0.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    0.5973    1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3851   -0.8062    1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -0.2957    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -1.6997    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -2.0271   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550   -3.4146   -0.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2046   -2.1870   -0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -2.9966   -0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1056   -3.6127    1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5139   -1.7899    0.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7435   -1.3809    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9992    0.5736    0.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9171    0.2194   -0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100   -0.8557   -1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8059    0.9706   -1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036    2.0610    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    1.9004   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701    4.0848   -0.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724    3.1049   -1.9534 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 14  8  1  0
 25 15  1  0
 27 13  1  0
 24 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  9 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 16 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 19 45  1  0
 19 46  1  0
 19 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoic acid	Generator
5,14-Dihydroxy-15-methyltetracyclo[8.7.0.0,.0,]heptadeca-2,4,6-trien-3-yl pentanoic acid	HMDB

Chemical Formula

C₂₃H₃₂O₄

Average Molecular Weight

372.505

Monoisotopic Molecular Weight

372.23005951

IUPAC Name

5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-3-yl pentanoate

Traditional Name

5,14-dihydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-3-yl pentanoate

CAS Registry Number

Not Available

SMILES

CCCCC(=O)OC1=C2C3CCC4(C)C(O)CCC4C3CCC2=CC(O)=C1

InChI Identifier

InChI=1S/C23H32O4/c1-3-4-5-21(26)27-19-13-15(24)12-14-6-7-16-17(22(14)19)10-11-23(2)18(16)8-9-20(23)25/h12-13,16-18,20,24-25H,3-11H2,1-2H3

InChI Key

WBDLOFNMMJEGBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Estrogen-skeleton
17-hydroxysteroid
Hydroxysteroid
Estrane-skeleton
3-hydroxysteroid
Phenanthrene
Tetralin
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	5.14	ALOGPS
logP	4.94	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	9.44	ChemAxon
pKa (Strongest Basic)	-0.88	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	104.87 m³·mol⁻¹	ChemAxon
Polarizability	43.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	202.297	30932474
DeepCCS	[M-H]-	199.872	30932474
DeepCCS	[M-2H]-	234.231	30932474
DeepCCS	[M+Na]+	209.502	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate	CCCCC(=O)OC1=C2C3CCC4(C)C(O)CCC4C3CCC2=CC(O)=C1	3366.1	Standard polar	33892256
[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate	CCCCC(=O)OC1=C2C3CCC4(C)C(O)CCC4C3CCC2=CC(O)=C1	3081.7	Standard non polar	33892256
[(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate	CCCCC(=O)OC1=C2C3CCC4(C)C(O)CCC4C3CCC2=CC(O)=C1	3276.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4r-6079000000-ab62549d1f2360dda009	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate 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,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate 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,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate 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,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate 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,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate 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,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate GC-MS (TBDMS_2_1) - 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

76412925

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,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate (HMDB0258020)

MOL for HMDB0258020 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate)

3D MOL for HMDB0258020 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate)

3D SDF for HMDB0258020 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate)

3D-SDF for HMDB0258020 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate)

PDB for HMDB0258020 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate)

3D PDB for HMDB0258020 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate)

SMILES for HMDB0258020 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate)

INCHI for HMDB0258020 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate)

Structure for HMDB0258020 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate)

3D Structure for HMDB0258020 ([(8S,9S,13S,14S,17R)-3,17-Dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] pentanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra