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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:00:19 UTC

Update Date

2021-09-26 22:56:24 UTC

HMDB ID

HMDB0246985

Secondary Accession Numbers

None

Metabolite Identification

Common Name

17,20,21-Trihydroxypregn-4-en-3-one

Description

17,20,21-Trihydroxypregn-4-en-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 17,20,21-Trihydroxypregn-4-en-3-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 17,20,21-trihydroxypregn-4-en-3-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 17,20,21-Trihydroxypregn-4-en-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

  Mrv1533004191522012D          

 25 28  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
    2.0307   -0.9107    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -1.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -2.0765    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  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
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END

HMDB0246985
     RDKit          3D
17,20,21-Trihydroxypregn-4-en-3-one
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.7607   -1.0419   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -0.1362   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274    1.0577   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    1.6678    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    0.6394    1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580    0.8649    1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840   -0.5969    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -0.9704    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -2.2374    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -2.0080    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   -1.1832    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    0.1298    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    1.2377   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    1.3655   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    0.2366    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    0.3568    1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -1.1154    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -1.4760   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -0.8019   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    0.0481   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -0.7507    0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    1.3122   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    2.0292    0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864    0.9768   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    2.1242   -0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -0.8132   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -2.0976   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -0.7695   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    0.7546   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    1.8083   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    2.3329    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    2.3257    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -1.2391    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -2.5941    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -3.0809    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -2.9955    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -1.3924    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -1.8053   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    0.4247    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    2.1922   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.2334   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    2.2828    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    1.6449   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   -0.6390    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    0.6473    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    1.0391    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -1.8419    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -1.0697   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -2.5744   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -1.5818   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -0.1762   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -1.2677    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    1.9395   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    1.9019    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    0.3286   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.4475   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089    2.9063   -0.9057 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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  8  2  1  0
 17 11  1  0
 12  2  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

  Mrv1533004191522012D          

 25 28  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
    2.0307   -0.9107    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -1.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6772   -1.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5558   -2.0765    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  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
 15 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246985

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-18,22,24-25H,3-10,12H2,1-2H3

> <INCHI_KEY>
XNFSGLNHLVHCFT-UHFFFAOYSA-N

> <FORMULA>
C21H32O4

> <MOLECULAR_WEIGHT>
348.483

> <EXACT_MASS>
348.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
39.729973187109024

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-(1,2-dihydroxyethyl)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.968755057333334

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.321491860412792

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.996936793600486

> <JCHEM_PKA_STRONGEST_BASIC>
-2.976527575439981

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
96.57419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4PREGNENE17A20A21TRIOL3one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246985
     RDKit          3D
17,20,21-Trihydroxypregn-4-en-3-one
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.7607   -1.0419   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -0.1362   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274    1.0577   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    1.6678    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    0.6394    1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580    0.8649    1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840   -0.5969    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -0.9704    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -2.2374    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -2.0080    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   -1.1832    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    0.1298    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    1.2377   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    1.3655   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    0.2366    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    0.3568    1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -1.1154    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -1.4760   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -0.8019   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    0.0481   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -0.7507    0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    1.3122   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    2.0292    0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864    0.9768   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    2.1242   -0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -0.8132   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -2.0976   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -0.7695   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    0.7546   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    1.8083   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    2.3329    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    2.3257    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -1.2391    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -2.5941    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -3.0809    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -2.9955    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -1.3924    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -1.8053   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    0.4247    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    2.1922   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.2334   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    2.2828    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    1.6449   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   -0.6390    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    0.6473    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    1.0391    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -1.8419    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -1.0697   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -2.5744   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -1.5818   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -0.1762   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -1.2677    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    1.9395   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    1.9019    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    0.3286   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.4475   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089    2.9063   -0.9057 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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  8  2  1  0
 17 11  1  0
 12  2  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         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       3.791  -1.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.986   1.134   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.770   2.079   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.495   1.215   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.923  -0.264   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.503  -0.859   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.697  -1.787   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.902  -2.745   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.264  -2.353   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.037  -3.876   0.000  0.00  0.00           O+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   17                                                  
CONECT   12   11    2   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   20                                             
CONECT   16   15                                                            
CONECT   17   15   11   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0246985
HETATM    1  C1  UNL     1      -2.761  -1.042  -1.369  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.731  -0.136  -0.119  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.527   1.058  -0.461  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.340   1.668   0.652  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.020   0.639   1.464  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.158   0.865   1.913  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.284  -0.597   1.682  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.248  -0.970   0.983  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.548  -2.237   1.295  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.040  -2.008   1.411  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.573  -1.183   0.209  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.284   0.130   0.269  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.662   1.238  -0.476  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.792   1.366  -0.227  1.00  0.00           C  
HETATM   15  C14 UNL     1       1.488   0.237   0.423  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.552   0.357   1.949  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.910  -1.115   0.123  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.430  -1.476  -1.232  1.00  0.00           C  
HETATM   19  C18 UNL     1       2.785  -0.802  -1.324  1.00  0.00           C  
HETATM   20  C19 UNL     1       2.906   0.048  -0.068  1.00  0.00           C  
HETATM   21  O2  UNL     1       3.559  -0.751   0.891  1.00  0.00           O  
HETATM   22  C20 UNL     1       3.655   1.312  -0.313  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.746   2.029   0.863  1.00  0.00           O  
HETATM   24  C21 UNL     1       5.086   0.977  -0.767  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.811   2.124  -0.977  1.00  0.00           O  
HETATM   26  H1  UNL     1      -3.696  -0.813  -1.967  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.847  -2.098  -1.126  1.00  0.00           H  
HETATM   28  H3  UNL     1      -1.942  -0.769  -2.066  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.291   0.755  -1.247  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.918   1.808  -0.958  1.00  0.00           H  
HETATM   31  H6  UNL     1      -3.693   2.333   1.271  1.00  0.00           H  
HETATM   32  H7  UNL     1      -5.122   2.326   0.222  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.652  -1.239   2.500  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.841  -2.594   2.330  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.805  -3.081   0.640  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.573  -2.995   1.451  1.00  0.00           H  
HETATM   37  H12 UNL     1      -0.905  -1.392   2.321  1.00  0.00           H  
HETATM   38  H13 UNL     1      -0.897  -1.805  -0.676  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.326   0.425   1.355  1.00  0.00           H  
HETATM   40  H15 UNL     1      -1.145   2.192  -0.098  1.00  0.00           H  
HETATM   41  H16 UNL     1      -0.909   1.233  -1.561  1.00  0.00           H  
HETATM   42  H17 UNL     1       1.006   2.283   0.399  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.263   1.645  -1.219  1.00  0.00           H  
HETATM   44  H19 UNL     1       1.360  -0.639   2.443  1.00  0.00           H  
HETATM   45  H20 UNL     1       2.560   0.647   2.302  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.772   1.039   2.340  1.00  0.00           H  
HETATM   47  H22 UNL     1       1.344  -1.842   0.851  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.793  -1.070  -2.050  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.494  -2.574  -1.389  1.00  0.00           H  
HETATM   50  H25 UNL     1       3.567  -1.582  -1.335  1.00  0.00           H  
HETATM   51  H26 UNL     1       2.874  -0.176  -2.248  1.00  0.00           H  
HETATM   52  H27 UNL     1       4.296  -1.268   0.437  1.00  0.00           H  
HETATM   53  H28 UNL     1       3.251   1.940  -1.109  1.00  0.00           H  
HETATM   54  H29 UNL     1       4.636   1.902   1.276  1.00  0.00           H  
HETATM   55  H30 UNL     1       5.592   0.329  -0.046  1.00  0.00           H  
HETATM   56  H31 UNL     1       5.001   0.447  -1.756  1.00  0.00           H  
HETATM   57  H32 UNL     1       5.209   2.906  -0.906  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    8   12
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6    6    7
CONECT    7    8    8   33
CONECT    8    9
CONECT    9   10   34   35
CONECT   10   11   36   37
CONECT   11   12   17   38
CONECT   12   13   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   17   20
CONECT   16   44   45   46
CONECT   17   18   47
CONECT   18   19   48   49
CONECT   19   20   50   51
CONECT   20   21   22
CONECT   21   52
CONECT   22   23   24   53
CONECT   23   54
CONECT   24   25   55   56
CONECT   25   57
END

HMDB0246985
     RDKit          3D
17,20,21-Trihydroxypregn-4-en-3-one
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.7607   -1.0419   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -0.1362   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5274    1.0577   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3397    1.6678    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196    0.6394    1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1580    0.8649    1.9133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840   -0.5969    1.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2477   -0.9704    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5482   -2.2374    1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -2.0080    1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5728   -1.1832    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    0.1298    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6619    1.2377   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923    1.3655   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    0.2366    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    0.3568    1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9098   -1.1154    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -1.4760   -1.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -0.8019   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    0.0481   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -0.7507    0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6554    1.3122   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7460    2.0292    0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864    0.9768   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8106    2.1242   -0.9771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6960   -0.8132   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467   -2.0976   -1.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420   -0.7695   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2907    0.7546   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    1.8083   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930    2.3329    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223    2.3257    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -1.2391    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -2.5941    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8055   -3.0809    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -2.9955    1.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055   -1.3924    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8973   -1.8053   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3257    0.4247    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1450    2.1922   -0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088    1.2334   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0062    2.2828    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631    1.6449   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597   -0.6390    2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    0.6473    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    1.0391    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3444   -1.8419    0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933   -1.0697   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4937   -2.5744   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -1.5818   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -0.1762   -2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2957   -1.2677    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    1.9395   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6361    1.9019    1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920    0.3286   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006    0.4475   -1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2089    2.9063   -0.9057 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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
  8  2  1  0
 17 11  1  0
 12  2  1  0
 20 15  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  7 33  1  0
  9 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 16 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 21 52  1  0
 22 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₃₂O₄

Average Molecular Weight

348.483

Monoisotopic Molecular Weight

348.23005951

IUPAC Name

14-(1,2-dihydroxyethyl)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

4PREGNENE17A20A21TRIOL3one

CAS Registry Number

Not Available

SMILES

CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(O)CO

InChI Identifier

InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-18,22,24-25H,3-10,12H2,1-2H3

InChI Key

XNFSGLNHLVHCFT-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
3-oxo-delta-4-steroid
3-oxosteroid
17-hydroxysteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Ketone
Cyclic ketone
Secondary alcohol
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.84	ALOGPS
logP	1.97	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.57 m³·mol⁻¹	ChemAxon
Polarizability	39.73 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]-	213.026	30932474
DeepCCS	[M+Na]+	188.253	30932474
AllCCS	[M+H]+	188.0	32859911
AllCCS	[M+H-H2O]+	185.3	32859911
AllCCS	[M+NH4]+	190.5	32859911
AllCCS	[M+Na]+	191.2	32859911
AllCCS	[M-H]-	190.1	32859911
AllCCS	[M+Na-2H]-	190.6	32859911
AllCCS	[M+HCOO]-	191.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17,20,21-Trihydroxypregn-4-en-3-one	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(O)CO	3401.6	Standard polar	33892256
17,20,21-Trihydroxypregn-4-en-3-one	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(O)CO	3007.1	Standard non polar	33892256
17,20,21-Trihydroxypregn-4-en-3-one	CC12CCC3C(CCC4=CC(=O)CCC34C)C1CCC2(O)C(O)CO	3258.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
17,20,21-Trihydroxypregn-4-en-3-one,4TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C1CCC2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3203.0	Semi standard non polar	33892256
17,20,21-Trihydroxypregn-4-en-3-one,4TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C1CCC2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3243.4	Standard non polar	33892256
17,20,21-Trihydroxypregn-4-en-3-one,4TMS,isomer #1	CC12CC=C(O[Si](C)(C)C)C=C1CCC1C2CCC2(C)C1CCC2(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	3393.2	Standard polar	33892256
17,20,21-Trihydroxypregn-4-en-3-one,4TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(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	4108.7	Semi standard non polar	33892256
17,20,21-Trihydroxypregn-4-en-3-one,4TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(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	4110.4	Standard non polar	33892256
17,20,21-Trihydroxypregn-4-en-3-one,4TBDMS,isomer #1	CC12CC=C(O[Si](C)(C)C(C)(C)C)C=C1CCC1C2CCC2(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	3672.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 17,20,21-Trihydroxypregn-4-en-3-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-5479000000-87dcdb3b3ba41d16f7cd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17,20,21-Trihydroxypregn-4-en-3-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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 - 17,20,21-Trihydroxypregn-4-en-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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,20,21-Trihydroxypregn-4-en-3-one 10V, Positive-QTOF	splash10-0002-0009000000-79733ab205c71d02086f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,20,21-Trihydroxypregn-4-en-3-one 20V, Positive-QTOF	splash10-03ea-0947000000-2e3c8733e4bfb5b62818	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,20,21-Trihydroxypregn-4-en-3-one 40V, Positive-QTOF	splash10-002f-7920000000-311b1483fb0983b9528e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,20,21-Trihydroxypregn-4-en-3-one 10V, Negative-QTOF	splash10-014i-0009000000-61c3f14eb8fe4ea6c139	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,20,21-Trihydroxypregn-4-en-3-one 20V, Negative-QTOF	splash10-0671-8098000000-64bfb54ad2156b755b45	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17,20,21-Trihydroxypregn-4-en-3-one 40V, Negative-QTOF	splash10-014r-0091000000-156106d1e7b057fefcbc	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

543422

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

625566

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 17,20,21-Trihydroxypregn-4-en-3-one (HMDB0246985)

MOL for HMDB0246985 (17,20,21-Trihydroxypregn-4-en-3-one)

3D MOL for HMDB0246985 (17,20,21-Trihydroxypregn-4-en-3-one)

3D SDF for HMDB0246985 (17,20,21-Trihydroxypregn-4-en-3-one)

3D-SDF for HMDB0246985 (17,20,21-Trihydroxypregn-4-en-3-one)

PDB for HMDB0246985 (17,20,21-Trihydroxypregn-4-en-3-one)

3D PDB for HMDB0246985 (17,20,21-Trihydroxypregn-4-en-3-one)

SMILES for HMDB0246985 (17,20,21-Trihydroxypregn-4-en-3-one)

INCHI for HMDB0246985 (17,20,21-Trihydroxypregn-4-en-3-one)

Structure for HMDB0246985 (17,20,21-Trihydroxypregn-4-en-3-one)

3D Structure for HMDB0246985 (17,20,21-Trihydroxypregn-4-en-3-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra