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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:44:11 UTC

Update Date

2021-09-26 23:18:09 UTC

HMDB ID

HMDB0260182

Secondary Accession Numbers

None

Metabolite Identification

Common Name

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

Description

(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[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,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). (8s,9r,10s,11r,13s,14s,17s)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[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,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[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


  Mrv1652309122101442D          

 27 30  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.7008    0.0000 F   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  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  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  1  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 13 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END

HMDB0260182
     RDKit          3D
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,...
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.6449   -0.0975   -1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -0.3347   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -1.6497   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985   -1.6429    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933   -0.5143    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8835   -0.6709    1.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    0.7698    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    0.8355    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    2.1680   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    2.1266    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    0.9786   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.8606    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    2.0502    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    1.4633    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -0.0629    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -0.5446    2.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -0.5958    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -1.3899    1.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252   -0.3361   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.9429    0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -0.1982    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    0.1188   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -1.4851    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -1.3958   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -2.6572   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -0.3389    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -0.5830    1.3670 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    0.7290   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -1.0611   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357    0.1347   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -2.1175    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -2.2896   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2680   -1.6306   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721   -2.5795    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    1.6992    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    2.4680   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    2.9210    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    1.9090    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    3.0492    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    1.1633   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    0.5221    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    2.5089   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    2.7948    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    1.7233    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    1.8532    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -1.4713    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    0.7308   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -0.8901   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028   -0.2941    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.8303   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    0.5982   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.8161   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -2.2976   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -1.7344    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -1.0826   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -3.2732    0.0201 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  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
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  8  2  1  0
 26 11  1  0
 26  2  1  0
 21 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
M  END


  Mrv1652309122101442D          

 27 30  0  0  0  0            999 V2000
    4.5466   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2632    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3905   -0.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -1.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2663   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743   -0.7008    0.0000 F   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  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  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  1  0  0  0  0
 19 24  1  0  0  0  0
 15 25  1  0  0  0  0
 13 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260182

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(O)C3(F)C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3

> <INCHI_KEY>
AAXVEMMRQDVLJB-UHFFFAOYSA-N

> <FORMULA>
C21H29FO5

> <MOLECULAR_WEIGHT>
380.456

> <EXACT_MASS>
380.199902197

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.71547766152949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
1.3187733636666672

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.498576774970367

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.550706553926332

> <JCHEM_PKA_STRONGEST_BASIC>
-3.329983291211101

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
96.92799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260182
     RDKit          3D
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,...
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.6449   -0.0975   -1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -0.3347   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -1.6497   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985   -1.6429    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933   -0.5143    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8835   -0.6709    1.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    0.7698    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    0.8355    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    2.1680   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    2.1266    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    0.9786   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.8606    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    2.0502    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    1.4633    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -0.0629    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -0.5446    2.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -0.5958    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -1.3899    1.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252   -0.3361   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.9429    0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -0.1982    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    0.1188   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -1.4851    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -1.3958   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -2.6572   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -0.3389    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -0.5830    1.3670 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    0.7290   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -1.0611   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357    0.1347   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -2.1175    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -2.2896   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2680   -1.6306   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721   -2.5795    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    1.6992    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    2.4680   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    2.9210    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    1.9090    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    3.0492    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    1.1633   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    0.5221    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    2.5089   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    2.7948    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    1.7233    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    1.8532    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -1.4713    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    0.7308   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -0.8901   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028   -0.2941    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.8303   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    0.5982   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.8161   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -2.2976   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -1.7344    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -1.0826   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -3.2732    0.0201 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  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
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  8  2  1  0
 26 11  1  0
 26  2  1  0
 21 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       8.487  -0.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.010   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.003  -0.678   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.519  -0.407   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.042   1.041   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      13.558   1.312   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.049   2.218   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.533   1.947   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.541   3.125   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.025   2.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.502   1.405   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.494   0.228   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.971  -1.221   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.455  -1.492   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.462  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.503  -0.859   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.308  -2.387   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.277   0.073   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.143  -0.522   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.697  -1.787   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.964  -2.398   0.000  0.00  0.00           O+0
HETATM   27  F   UNK     0       7.605  -1.308   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    8   12                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    2   13   27                                             
CONECT   13   12   14   26                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19   25                                             
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15   20   24                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19                                                            
CONECT   25   15                                                            
CONECT   26   13                                                            
CONECT   27   12                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0260182
HETATM    1  C1  UNL     1      -2.645  -0.097  -1.966  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.544  -0.335  -0.457  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.151  -1.650  -0.160  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.598  -1.643   0.233  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.993  -0.514   1.066  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.883  -0.671   1.935  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.336   0.770   0.860  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.217   0.835   0.161  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.591   2.168  -0.025  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.172   2.127   0.458  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.397   0.979  -0.204  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.863   0.861   0.543  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.729   2.050   0.643  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.960   1.463   1.313  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.856  -0.063   1.099  1.00  0.00           C  
HETATM   16  O2  UNL     1       2.253  -0.545   2.286  1.00  0.00           O  
HETATM   17  C15 UNL     1       4.177  -0.596   0.893  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.598  -1.390   1.761  1.00  0.00           O  
HETATM   19  C16 UNL     1       5.125  -0.336  -0.209  1.00  0.00           C  
HETATM   20  O4  UNL     1       6.370  -0.943   0.014  1.00  0.00           O  
HETATM   21  C17 UNL     1       1.834  -0.198   0.014  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.319   0.119  -1.353  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.064  -1.485   0.078  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.268  -1.396  -0.635  1.00  0.00           C  
HETATM   25  O5  UNL     1      -0.803  -2.657  -0.653  1.00  0.00           O  
HETATM   26  C21 UNL     1      -1.122  -0.339   0.008  1.00  0.00           C  
HETATM   27  F1  UNL     1      -1.125  -0.583   1.367  1.00  0.00           F  
HETATM   28  H1  UNL     1      -2.023   0.729  -2.305  1.00  0.00           H  
HETATM   29  H2  UNL     1      -2.462  -1.061  -2.487  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.736   0.135  -2.148  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.609  -2.118   0.717  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.069  -2.290  -1.063  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.268  -1.631  -0.679  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.872  -2.580   0.763  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.759   1.699   1.281  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.585   2.468  -1.097  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.122   2.921   0.589  1.00  0.00           H  
HETATM   38  H11 UNL     1      -1.174   1.909   1.542  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.625   3.049   0.233  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.305   1.163  -1.296  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.616   0.522   1.581  1.00  0.00           H  
HETATM   42  H15 UNL     1       2.019   2.509  -0.306  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.239   2.795   1.311  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.910   1.723   2.379  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.885   1.853   0.862  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.584  -1.471   2.391  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.309   0.731  -0.408  1.00  0.00           H  
HETATM   48  H21 UNL     1       4.735  -0.890  -1.115  1.00  0.00           H  
HETATM   49  H22 UNL     1       6.903  -0.294   0.548  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.520  -0.830  -1.892  1.00  0.00           H  
HETATM   51  H24 UNL     1       1.506   0.598  -1.993  1.00  0.00           H  
HETATM   52  H25 UNL     1       3.147   0.816  -1.424  1.00  0.00           H  
HETATM   53  H26 UNL     1       1.675  -2.298  -0.386  1.00  0.00           H  
HETATM   54  H27 UNL     1       0.856  -1.734   1.134  1.00  0.00           H  
HETATM   55  H28 UNL     1      -0.126  -1.083  -1.702  1.00  0.00           H  
HETATM   56  H29 UNL     1      -0.472  -3.273   0.020  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    8   26
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    6    7
CONECT    7    8    8   35
CONECT    8    9
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   26   40
CONECT   12   13   21   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   17   21
CONECT   16   46
CONECT   17   18   18   19
CONECT   19   20   47   48
CONECT   20   49
CONECT   21   22   23
CONECT   22   50   51   52
CONECT   23   24   53   54
CONECT   24   25   26   55
CONECT   25   56
CONECT   26   27
END

HMDB0260182
     RDKit          3D
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,...
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.6449   -0.0975   -1.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439   -0.3347   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -1.6497   -0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5985   -1.6429    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9933   -0.5143    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8835   -0.6709    1.9353 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356    0.7698    0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2167    0.8355    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5906    2.1680   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    2.1266    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    0.9786   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627    0.8606    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294    2.0502    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    1.4633    1.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8561   -0.0629    1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -0.5446    2.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1773   -0.5958    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -1.3899    1.7614 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1252   -0.3361   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -0.9429    0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8339   -0.1982    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186    0.1188   -1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -1.4851    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2683   -1.3958   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027   -2.6572   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1224   -0.3389    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248   -0.5830    1.3670 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    0.7290   -2.3051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -1.0611   -2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7357    0.1347   -2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6088   -2.1175    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -2.2896   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2680   -1.6306   -0.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721   -2.5795    0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    1.6992    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5854    2.4680   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    2.9210    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739    1.9090    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6250    3.0492    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3046    1.1633   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    0.5221    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190    2.5089   -0.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    2.7948    1.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098    1.7233    2.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851    1.8532    0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -1.4713    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    0.7308   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352   -0.8901   -1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9028   -0.2941    0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.8303   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    0.5982   -1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1471    0.8161   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6746   -2.2976   -0.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -1.7344    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -1.0826   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -3.2732    0.0201 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  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
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  8  2  1  0
 26 11  1  0
 26  2  1  0
 21 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 25 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₉FO₅

Average Molecular Weight

380.456

Monoisotopic Molecular Weight

380.199902197

IUPAC Name

1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

1-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

Not Available

SMILES

CC12CC(O)C3(F)C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)CO

InChI Identifier

InChI=1S/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3

InChI Key

AAXVEMMRQDVLJB-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
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
17-hydroxysteroid
11-hydroxysteroid
9-halo-steroid
Halo-steroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Ketone
Fluorohydrin
Halohydrin
Secondary alcohol
Cyclic ketone
Organooxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Organohalogen compound
Organofluoride
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	1.35	ALOGPS
logP	1.32	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	-3.3	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	96.93 m³·mol⁻¹	ChemAxon
Polarizability	39.72 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
AllCCS	[M+H]+	191.197	32859911
AllCCS	[M+H-H2O]+	188.683	32859911
AllCCS	[M+Na]+	194.175	32859911
AllCCS	[M+NH4]+	193.513	32859911
AllCCS	[M-H]-	194.07	32859911
AllCCS	[M+Na-2H]-	194.563	32859911
AllCCS	[M+HCOO]-	195.256	32859911
DeepCCS	[M-2H]-	225.958	30932474
DeepCCS	[M+Na]+	201.291	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.53 minutes	32390414
Predicted by Siyang on May 30, 2022	11.9672 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.73 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2392.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	195.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	171.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	161.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	490.9 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	486.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	116.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	941.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	419.8 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	1391.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	291.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	389.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	330.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	237.5 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	85.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one	CC12CC(O)C3(F)C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)CO	3759.7	Standard polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one	CC12CC(O)C3(F)C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)CO	2872.9	Standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one	CC12CC(O)C3(F)C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(=O)CO	2958.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3265.5	Semi standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3305.7	Standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3287.7	Standard polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #2	CC12CCC(=O)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3238.5	Semi standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #2	CC12CCC(=O)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3242.5	Standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #2	CC12CCC(=O)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3325.9	Standard polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3143.4	Semi standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3246.4	Standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #3	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3366.0	Standard polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #4	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3142.0	Semi standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #4	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3294.3	Standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #4	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3459.5	Standard polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #5	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O)C12F	3210.0	Semi standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #5	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O)C12F	3378.8	Standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TMS,isomer #5	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O)C12F	3437.2	Standard polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,5TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3103.1	Semi standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,5TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3303.0	Standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,5TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)C3(C)CC(O[Si](C)(C)C)C12F	3311.2	Standard polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C(C)(C)C)(C(=O)CO[Si](C)(C)C(C)(C)C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C12F	4059.6	Semi standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C(C)(C)C)(C(=O)CO[Si](C)(C)C(C)(C)C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C12F	4128.1	Standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C(C)(C)C)(C(=O)CO[Si](C)(C)C(C)(C)C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C12F	3575.6	Standard polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C3CCC(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)C3(C)CC(O[Si](C)(C)C(C)(C)C)C12F	4121.8	Semi standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C3CCC(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)C3(C)CC(O[Si](C)(C)C(C)(C)C)C12F	4079.3	Standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #2	CC12CCC(=O)C=C1CCC1C3CCC(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)C3(C)CC(O[Si](C)(C)C(C)(C)C)C12F	3602.3	Standard polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C12F	4005.6	Semi standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C12F	4018.3	Standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #3	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C12F	3630.1	Standard polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #4	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(O)(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C12F	3975.2	Semi standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #4	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(O)(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C12F	4082.5	Standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #4	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(O)(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C3(C)CC(O[Si](C)(C)C(C)(C)C)C12F	3733.3	Standard polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #5	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(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)C3(C)CC(O)C12F	4032.4	Semi standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #5	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(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)C3(C)CC(O)C12F	4141.9	Standard non polar	33892256
(8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one,4TBDMS,isomer #5	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C3CCC(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)C3(C)CC(O)C12F	3698.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-0c11-2923000000-f646a68bf7d86ad25a6b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[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,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one GC-MS (TMS_3_8) - 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

471225

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

541123

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,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (HMDB0260182)

MOL for HMDB0260182 ((8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

3D MOL for HMDB0260182 ((8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

3D SDF for HMDB0260182 ((8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

3D-SDF for HMDB0260182 ((8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

PDB for HMDB0260182 ((8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

3D PDB for HMDB0260182 ((8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

SMILES for HMDB0260182 ((8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

INCHI for HMDB0260182 ((8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

Structure for HMDB0260182 ((8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

3D Structure for HMDB0260182 ((8S,9R,10S,11R,13S,14S,17S)-9-Fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra