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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:55:48 UTC

Update Date

2021-09-26 22:56:15 UTC

HMDB ID

HMDB0246907

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(8S,9S,10R,13S,14S,17R)-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)-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)-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)-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)-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


  Mrv1533004241523262D          

 26 29  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   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
  2  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
  5 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  0  0  0  0
M  END

HMDB0246907
     RDKit          3D
(8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7...
 54 57  0  0  0  0  0  0  0  0999 V2000
    3.7066    1.2156   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.2885    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    0.3758    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.6269    2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -1.9239    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471   -2.8591    2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -2.0712    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -1.0570   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -1.2654   -1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.5837   -2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.4088   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    0.6899   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    1.2463    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    2.5433    1.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    1.5335    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    0.2364    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -0.8978    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098    0.0316   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -0.9165   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -0.1033   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    0.3179   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   -0.6454    0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    1.6203    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    2.6845   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    1.7309    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108    0.5250    1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    0.7827   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    2.1825   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    1.4521    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    1.3201    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408   -0.5089    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -3.0630   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -2.3455   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -0.9094   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    0.4072   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -1.2106   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -1.3895   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    1.5360   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    0.7079    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    2.8769    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    1.9345    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    2.2297   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -0.5641    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.1632    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -1.8110    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    0.9899   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599   -1.0777   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -1.8857   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    0.7978   -2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -0.6905   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -0.8061    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    2.4525    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    2.1957    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407    0.5605    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
M  END


  Mrv1533004241523262D          

 26 29  0  0  0  0            999 V2000
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6527    2.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2050    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9659    1.1048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9089    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    2.1096    0.0000 O   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
  2  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
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 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
  5 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246907

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3

> <INCHI_KEY>
OIGNJSKKLXVSLS-UHFFFAOYSA-N

> <FORMULA>
C21H28O5

> <MOLECULAR_WEIGHT>
360.45

> <EXACT_MASS>
360.193674002

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.84760096159522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.2729899243333325

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.864332776193464

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584675177342387

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8513437450546606

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
98.49329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246907
     RDKit          3D
(8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7...
 54 57  0  0  0  0  0  0  0  0999 V2000
    3.7066    1.2156   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.2885    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    0.3758    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.6269    2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -1.9239    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471   -2.8591    2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -2.0712    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -1.0570   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -1.2654   -1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.5837   -2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.4088   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    0.6899   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    1.2463    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    2.5433    1.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    1.5335    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    0.2364    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -0.8978    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098    0.0316   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -0.9165   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -0.1033   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    0.3179   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   -0.6454    0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    1.6203    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    2.6845   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    1.7309    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108    0.5250    1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    0.7827   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    2.1825   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    1.4521    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    1.3201    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408   -0.5089    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -3.0630   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -2.3455   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -0.9094   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    0.4072   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -1.2106   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -1.3895   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    1.5360   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    0.7079    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    2.8769    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    1.9345    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    2.2297   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -0.5641    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.1632    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -1.8110    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    0.9899   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599   -1.0777   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -1.8857   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    0.7978   -2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -0.6905   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -0.8061    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    2.4525    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    2.1957    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407    0.5605    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.398   1.854   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.357   2.399   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.552   3.927   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.583   1.467   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.003   2.062   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       9.163   3.327   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.810  -0.678   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.896   3.938   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6   24                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    2   11   15                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15   10                                                            
CONECT   16    6   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23    5   18   25                                             
CONECT   25   24                                                            
CONECT   26    4                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0246907
HETATM    1  C1  UNL     1       3.707   1.216  -0.596  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.717   0.289   0.127  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.049   0.376   1.553  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.508  -0.627   2.284  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.706  -1.924   1.641  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.147  -2.859   2.372  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.400  -2.071   0.248  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.947  -1.057  -0.444  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.646  -1.265  -1.882  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.339  -0.584  -2.266  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.572  -0.409  -0.951  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.306   0.690  -0.211  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.603   1.246   0.976  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.140   2.543   1.189  1.00  0.00           O  
HETATM   15  C13 UNL     1      -0.876   1.534   0.687  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.469   0.236   0.190  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.240  -0.898   1.127  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.810   0.032  -1.153  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.747  -0.917  -1.817  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.041  -0.103  -1.644  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.921   0.318  -0.158  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.672  -0.645   0.502  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.542   1.620   0.059  1.00  0.00           C  
HETATM   24  O4  UNL     1      -3.106   2.685  -0.357  1.00  0.00           O  
HETATM   25  C21 UNL     1      -4.802   1.731   0.834  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.311   0.525   1.272  1.00  0.00           O  
HETATM   27  H1  UNL     1       4.061   0.783  -1.537  1.00  0.00           H  
HETATM   28  H2  UNL     1       3.202   2.183  -0.848  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.574   1.452   0.029  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.914   1.320   2.055  1.00  0.00           H  
HETATM   31  H5  UNL     1       3.741  -0.509   3.349  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.565  -3.063  -0.191  1.00  0.00           H  
HETATM   33  H7  UNL     1       2.499  -2.345  -2.076  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.477  -0.909  -2.537  1.00  0.00           H  
HETATM   35  H9  UNL     1       1.554   0.407  -2.683  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.769  -1.211  -2.977  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.675  -1.390  -0.452  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.361   1.536  -0.961  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.746   0.708   1.907  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.911   2.877   2.093  1.00  0.00           H  
HETATM   41  H15 UNL     1      -1.356   1.934   1.576  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.842   2.230  -0.179  1.00  0.00           H  
HETATM   43  H17 UNL     1      -1.607  -0.564   2.148  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.182  -1.163   1.319  1.00  0.00           H  
HETATM   45  H19 UNL     1      -1.773  -1.811   0.887  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.852   0.990  -1.711  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.560  -1.078  -2.882  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.864  -1.886  -1.320  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.934   0.798  -2.296  1.00  0.00           H  
HETATM   50  H24 UNL     1      -3.934  -0.691  -1.837  1.00  0.00           H  
HETATM   51  H25 UNL     1      -3.445  -0.806   1.431  1.00  0.00           H  
HETATM   52  H26 UNL     1      -4.688   2.452   1.685  1.00  0.00           H  
HETATM   53  H27 UNL     1      -5.623   2.196   0.212  1.00  0.00           H  
HETATM   54  H28 UNL     1      -5.641   0.561   2.214  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    8   12
CONECT    3    4    4   30
CONECT    4    5   31
CONECT    5    6    6    7
CONECT    7    8    8   32
CONECT    8    9
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   18   37
CONECT   12   13   38
CONECT   13   14   15   39
CONECT   14   40
CONECT   15   16   41   42
CONECT   16   17   18   21
CONECT   17   43   44   45
CONECT   18   19   46
CONECT   19   20   47   48
CONECT   20   21   49   50
CONECT   21   22   23
CONECT   22   51
CONECT   23   24   24   25
CONECT   25   26   52   53
CONECT   26   54
END

HMDB0246907
     RDKit          3D
(8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7...
 54 57  0  0  0  0  0  0  0  0999 V2000
    3.7066    1.2156   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174    0.2885    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486    0.3758    1.5528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -0.6269    2.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -1.9239    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471   -2.8591    2.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -2.0712    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473   -1.0570   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464   -1.2654   -1.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3392   -0.5837   -2.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.4088   -0.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    0.6899   -0.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6030    1.2463    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400    2.5433    1.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763    1.5335    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694    0.2364    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -0.8978    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8098    0.0316   -1.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7471   -0.9165   -1.8172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0411   -0.1033   -1.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9209    0.3179   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721   -0.6454    0.5023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    1.6203    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1065    2.6845   -0.3571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024    1.7309    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108    0.5250    1.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    0.7827   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2016    2.1825   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    1.4521    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    1.3201    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408   -0.5089    3.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653   -3.0630   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992   -2.3455   -2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770   -0.9094   -2.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    0.4072   -2.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691   -1.2106   -2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -1.3895   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612    1.5360   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465    0.7079    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    2.8769    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3556    1.9345    1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422    2.2297   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6069   -0.5641    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.1632    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -1.8110    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    0.9899   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599   -1.0777   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8637   -1.8857   -1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    0.7978   -2.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9344   -0.6905   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4446   -0.8061    1.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876    2.4525    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    2.1957    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6407    0.5605    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  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
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 22 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₅

Average Molecular Weight

360.45

Monoisotopic Molecular Weight

360.193674002

IUPAC Name

14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

Traditional Name

14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-5-one

CAS Registry Number

Not Available

SMILES

CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO

InChI Identifier

InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3

InChI Key

OIGNJSKKLXVSLS-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

Progestogin-skeleton
21-hydroxysteroid
20-oxosteroid
Pregnane-skeleton
3-oxo-delta-1,4-steroid
3-oxosteroid
Oxosteroid
11-hydroxysteroid
17-hydroxysteroid
Delta-1,4-steroid
Cyclic alcohol
Tertiary alcohol
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Cyclic ketone
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
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	1.66	ALOGPS
logP	1.27	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.49 m³·mol⁻¹	ChemAxon
Polarizability	38.85 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-2H]-	220.983	30932474
DeepCCS	[M+Na]+	196.335	30932474
AllCCS	[M+H]+	188.1	32859911
AllCCS	[M+H-H2O]+	185.3	32859911
AllCCS	[M+NH4]+	190.6	32859911
AllCCS	[M+Na]+	191.3	32859911
AllCCS	[M-H]-	191.5	32859911
AllCCS	[M+Na-2H]-	191.8	32859911
AllCCS	[M+HCOO]-	192.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.0753 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.63 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2392.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	204.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	161.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	172.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	142.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	491.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	514.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	122.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	981.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	418.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1355.7 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	311.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	396.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	312.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	221.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	31.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one	CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO	3580.5	Standard polar	33892256
(8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one	CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO	2652.7	Standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one	CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO	3312.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(8S,9S,10R,13S,14S,17R)-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	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3238.6	Semi standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-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	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3205.7	Standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-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	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3587.7	Standard polar	33892256
(8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TBDMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4175.5	Semi standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TBDMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4043.6	Standard non polar	33892256
(8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one,4TBDMS,isomer #1	CC12C=CC(=O)C=C1CCC1C2C(O[Si](C)(C)C(C)(C)C)CC2(C)C1CCC2(O[Si](C)(C)C(C)(C)C)C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3852.0	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)-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 (Non-derivatized) - 70eV, Positive	splash10-053r-3955000000-b3c71566be4e1aa0d730	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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 (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9S,10R,13S,14S,17R)-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_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 40V, Positive-QTOF	splash10-00dj-1930000000-74d7c466fd1ed660c9b7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 50V, Positive-QTOF	splash10-05fv-1920000000-2faf14de517556f3aa19	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 30V, Positive-QTOF	splash10-00dj-0960000000-50709501482cf8b2d8fe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 40V, Positive-QTOF	splash10-00dj-1930000000-27361c47a128a8fe84cb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 20V, Positive-QTOF	splash10-00fv-0792000000-27cad482cf078c701bd8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 10V, Positive-QTOF	splash10-01ox-0019000000-5cc482e3ad958dc5d954	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 30V, Positive-QTOF	splash10-00dj-0950000000-dc33df1f1bf1a59a5096	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 50V, Positive-QTOF	splash10-05fv-1920000000-e01d6f8e73ba71dee511	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 50V, Positive-QTOF	splash10-05fv-1920000000-e7eea79f81588159e393	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 40V, Positive-QTOF	splash10-00dj-1930000000-0f13a3d0427b42343afd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 20V, Positive-QTOF	splash10-00fv-0792000000-1de85a9110e5b44c009e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 30V, Positive-QTOF	splash10-00dj-0960000000-761ad6e7197ea3ecb627	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 20V, Positive-QTOF	splash10-00fv-0792000000-0878d20cd31a3d46d9cb	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 10V, Positive-QTOF	splash10-03di-0009000000-4177024fe3069b51472b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 20V, Positive-QTOF	splash10-03dl-1925000000-04ffaff9335c63c67700	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 40V, Positive-QTOF	splash10-0bvu-4891000000-f529d2a27fa7b2fdb418	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 10V, Negative-QTOF	splash10-004i-0009000000-0538a78c2a4cb9b1ee74	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 20V, Negative-QTOF	splash10-004i-0019000000-3ef805e9fb24f4248359	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (8S,9S,10R,13S,14S,17R)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one 40V, Negative-QTOF	splash10-00di-1095000000-db76f28cc9acc7789ed0	2021-10-12	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

4725

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4894

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)-11,17-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one (HMDB0246907)

MOL for HMDB0246907 ((8S,9S,10R,13S,14S,17R)-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 HMDB0246907 ((8S,9S,10R,13S,14S,17R)-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 HMDB0246907 ((8S,9S,10R,13S,14S,17R)-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 HMDB0246907 ((8S,9S,10R,13S,14S,17R)-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 HMDB0246907 ((8S,9S,10R,13S,14S,17R)-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 HMDB0246907 ((8S,9S,10R,13S,14S,17R)-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 HMDB0246907 ((8S,9S,10R,13S,14S,17R)-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 HMDB0246907 ((8S,9S,10R,13S,14S,17R)-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 HMDB0246907 ((8S,9S,10R,13S,14S,17R)-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 HMDB0246907 ((8S,9S,10R,13S,14S,17R)-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 Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra