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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 12:40:24 UTC

Update Date

2021-09-24 12:40:24 UTC

HMDB ID

HMDB0304821

Secondary Accession Numbers

None

Metabolite Identification

Common Name

11b-Hydroxyprogesterone

Description

11b-Hydroxyprogesterone belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Based on a literature review very few articles have been published on 11b-Hydroxyprogesterone.

Structure

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

HMDB04031.mol
  Mrv1652304202019512D          

 27 30  0  0  0  0            999 V2000
   -2.3522   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -0.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6377   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2088   -0.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2201   -0.3990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2201    0.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5057    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.4260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0048   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.6810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2597    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    1.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763    2.0490    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
  5 21  1  1  0  0  0
 10 22  1  6  0  0  0
 14 23  1  6  0  0  0
 11 24  1  6  0  0  0
  2 25  2  0  0  0  0
 18 26  1  0  0  0  0
 18 27  2  0  0  0  0
M  END

HMDB0304821
     RDKit          3D
11b-Hydroxyprogesterone
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.2425   -1.6986    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -0.2715    0.5200 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5359    0.6415    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    0.7551    1.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2462    2.1007    1.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.4404    0.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0152   -0.7518   -0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8139   -1.2965   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363   -0.4557   -2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603    0.2744   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    0.8884   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230    1.6177   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145    2.4226   -0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    1.3723    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.4511    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    0.2773    0.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4919   -0.9728    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -0.2680   -0.8060 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1687   -1.1053   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -0.8278   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    0.1073   -0.0100 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5582   -0.0439    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -0.7945    0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    0.6827    2.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -1.7745    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -1.9242    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -2.4510    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    0.3052    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    1.6502    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    0.1535    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    2.6368    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    1.3254   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -1.5477    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -1.5123   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -2.3008   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -1.0962   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    0.2643   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339    0.8506   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    2.1433    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    0.3554    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    2.4020    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    1.3671    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -0.7441    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -1.5863    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -1.6272    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    0.7878   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -2.1682   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -0.7133   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -1.8104   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -0.3579   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    1.1473   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    1.6802    2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  1
  5 31  1  0
  6 32  1  6
  7 33  1  1
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  6
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  6
 24 52  1  0
M  END

HMDB04031.mol
  Mrv1652304202019512D          

 27 30  0  0  0  0            999 V2000
   -2.3522   -0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -0.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6377   -0.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2088   -0.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2201   -0.3990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2201    0.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5057    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.4260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0048   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.6810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2597    1.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    0.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    1.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -2.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.6371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763    2.0490    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
  5 21  1  1  0  0  0
 10 22  1  6  0  0  0
 14 23  1  6  0  0  0
 11 24  1  6  0  0  0
  2 25  2  0  0  0  0
 18 26  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304821

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](C(O)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)10-16(22)17(13)19/h9,13-17,22H,3-8,10H2,1-2H3,(H,23,24)/t13-,14-,15+,16+,17+,19-,20-/m0/s1

> <INCHI_KEY>
XEFVQCSDIKHROY-CAPFDLLWSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96161026588132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S,17R)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-14-carboxylic acid

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.5102140810000004

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.028999386154727

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.677539271019291

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2595135928704847

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
90.74669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14S,15S,17R)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-14-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304821
     RDKit          3D
11b-Hydroxyprogesterone
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.2425   -1.6986    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -0.2715    0.5200 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5359    0.6415    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    0.7551    1.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2462    2.1007    1.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.4404    0.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0152   -0.7518   -0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8139   -1.2965   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363   -0.4557   -2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603    0.2744   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    0.8884   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230    1.6177   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145    2.4226   -0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    1.3723    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.4511    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    0.2773    0.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4919   -0.9728    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -0.2680   -0.8060 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1687   -1.1053   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -0.8278   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    0.1073   -0.0100 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5582   -0.0439    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -0.7945    0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    0.6827    2.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -1.7745    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -1.9242    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -2.4510    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    0.3052    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    1.6502    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    0.1535    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    2.6368    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    1.3254   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -1.5477    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -1.5123   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -2.3008   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -1.0962   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    0.2643   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339    0.8506   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    2.1433    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    0.3554    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    2.4020    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    1.3671    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -0.7441    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -1.5863    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -1.6272    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    0.7878   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -2.1682   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -0.7133   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -1.8104   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -0.3579   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    1.1473   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    1.6802    2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  1
  5 31  1  0
  6 32  1  6
  7 33  1  1
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  6
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  6
 24 52  1  0
M  END

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB04031.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      -4.391  -1.515   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.391  -3.055   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.057  -3.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.723  -3.055   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.723  -1.515   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.057  -0.745   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.390  -3.825   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.944  -3.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.944  -1.515   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.390  -0.745   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.278  -0.745   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.278   0.795   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.944   1.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.390   0.795   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.742  -1.221   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.647   0.025   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.742   1.271   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.218   2.736   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.439   2.327   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       0.944   0.025   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -1.723   0.025   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -0.390  -2.285   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0      -1.380   1.975   0.000  0.00  0.00           O+0
HETATM   24  H   UNK     0       2.278  -2.285   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0      -5.725  -3.825   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       5.725   3.056   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       3.129   3.825   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   21                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   20                                             
CONECT   10    9    5   14   22                                             
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   19                                             
CONECT   13   12   14                                                       
CONECT   14   13   10   23                                                  
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   26   27                                                  
CONECT   19   12                                                            
CONECT   20    9                                                            
CONECT   21    5                                                            
CONECT   22   10                                                            
CONECT   23   14                                                            
CONECT   24   11                                                            
CONECT   25    2                                                            
CONECT   26   18                                                            
CONECT   27   18                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0304821
HETATM    1  C1  UNL     1       2.242  -1.699   1.058  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.125  -0.271   0.520  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.536   0.641   1.512  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.063   0.755   1.541  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.246   2.101   1.857  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.633   0.440   0.262  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.015  -0.752  -0.448  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.814  -1.296  -1.555  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.936  -0.456  -2.058  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.660   0.274  -0.985  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.774   0.888  -1.338  1.00  0.00           C  
HETATM   12  C11 UNL     1      -4.523   1.618  -0.332  1.00  0.00           C  
HETATM   13  O2  UNL     1      -5.415   2.423  -0.662  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.192   1.372   1.087  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.661   1.451   1.169  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.112   0.277   0.392  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.492  -0.973   1.150  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.350  -0.268  -0.806  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.169  -1.105  -1.668  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.602  -0.828  -1.198  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.473   0.107  -0.010  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.558  -0.044   0.954  1.00  0.00           C  
HETATM   23  O3  UNL     1       5.539  -0.794   0.774  1.00  0.00           O  
HETATM   24  O4  UNL     1       4.500   0.683   2.135  1.00  0.00           O  
HETATM   25  H1  UNL     1       3.263  -1.774   1.535  1.00  0.00           H  
HETATM   26  H2  UNL     1       1.470  -1.924   1.799  1.00  0.00           H  
HETATM   27  H3  UNL     1       2.221  -2.451   0.271  1.00  0.00           H  
HETATM   28  H4  UNL     1       1.872   0.305   2.538  1.00  0.00           H  
HETATM   29  H5  UNL     1       2.031   1.650   1.397  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.417   0.154   2.364  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.258   2.637   1.184  1.00  0.00           H  
HETATM   32  H8  UNL     1      -0.470   1.325  -0.422  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.087  -1.548   0.348  1.00  0.00           H  
HETATM   34  H10 UNL     1      -0.143  -1.512  -2.413  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.257  -2.301  -1.289  1.00  0.00           H  
HETATM   36  H12 UNL     1      -2.673  -1.096  -2.563  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.529   0.264  -2.803  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.134   0.851  -2.384  1.00  0.00           H  
HETATM   39  H15 UNL     1      -4.636   2.143   1.758  1.00  0.00           H  
HETATM   40  H16 UNL     1      -4.559   0.355   1.333  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.371   2.402   0.717  1.00  0.00           H  
HETATM   42  H18 UNL     1      -2.429   1.367   2.249  1.00  0.00           H  
HETATM   43  H19 UNL     1      -3.030  -0.744   2.110  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.621  -1.586   1.452  1.00  0.00           H  
HETATM   45  H21 UNL     1      -3.165  -1.627   0.570  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.370   0.788  -1.150  1.00  0.00           H  
HETATM   47  H23 UNL     1       1.947  -2.168  -1.730  1.00  0.00           H  
HETATM   48  H24 UNL     1       2.116  -0.713  -2.726  1.00  0.00           H  
HETATM   49  H25 UNL     1       4.038  -1.810  -0.884  1.00  0.00           H  
HETATM   50  H26 UNL     1       4.211  -0.358  -1.972  1.00  0.00           H  
HETATM   51  H27 UNL     1       3.403   1.147  -0.402  1.00  0.00           H  
HETATM   52  H28 UNL     1       4.458   1.680   2.185  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   18   21
CONECT    3    4   28   29
CONECT    4    5    6   30
CONECT    5   31
CONECT    6    7   16   32
CONECT    7    8   18   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   11   16
CONECT   11   12   38
CONECT   12   13   13   14
CONECT   14   15   39   40
CONECT   15   16   41   42
CONECT   16   17
CONECT   17   43   44   45
CONECT   18   19   46
CONECT   19   20   47   48
CONECT   20   21   49   50
CONECT   21   22   51
CONECT   22   23   23   24
CONECT   24   52
END

HMDB0304821
     RDKit          3D
11b-Hydroxyprogesterone
 52 55  0  0  0  0  0  0  0  0999 V2000
    2.2425   -1.6986    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -0.2715    0.5200 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5359    0.6415    1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629    0.7551    1.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2462    2.1007    1.8574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    0.4404    0.2618 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0152   -0.7518   -0.4478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8139   -1.2965   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363   -0.4557   -2.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6603    0.2744   -0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737    0.8884   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5230    1.6177   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145    2.4226   -0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1922    1.3723    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6605    1.4511    1.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116    0.2773    0.3920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4919   -0.9728    1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3502   -0.2680   -0.8060 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1687   -1.1053   -1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6019   -0.8278   -1.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4732    0.1073   -0.0100 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5582   -0.0439    0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -0.7945    0.7737 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004    0.6827    2.1353 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -1.7745    1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -1.9242    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   -2.4510    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    0.3052    2.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314    1.6502    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    0.1535    2.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584    2.6368    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699    1.3254   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0873   -1.5477    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -1.5123   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2573   -2.3008   -1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -1.0962   -2.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    0.2643   -2.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1339    0.8506   -2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    2.1433    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589    0.3554    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707    2.4020    0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291    1.3671    2.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0296   -0.7441    2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6215   -1.5863    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649   -1.6272    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    0.7878   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -2.1682   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -0.7133   -2.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -1.8104   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2107   -0.3579   -1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    1.1473   -0.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    1.6802    2.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  1
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  1
  5 31  1  0
  6 32  1  6
  7 33  1  1
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 17 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  6
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  6
 24 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(11beta)-11-Hydroxypregn-4-ene-3,20-dione	HMDB
11-beta-Hydroxypregn-4-ene-3,20-dione	HMDB
11-beta-Hydroxyprogesterone	HMDB
11beta-Hydroxypregn-4-ene-3,20-dione	HMDB
11beta-Hydroxyprogesterone	HMDB
21-Deoxycorticosterone	HMDB

Chemical Formula

C₂₀H₂₈O₄

Average Molecular Weight

332.4339

Monoisotopic Molecular Weight

332.198759384

IUPAC Name

(1S,2R,10S,11S,14S,15S,17R)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-14-carboxylic acid

Traditional Name

(1S,2R,10S,11S,14S,15S,17R)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-ene-14-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@H](C(O)=O)[C@@]1(C)C[C@@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C20H28O4/c1-19-8-7-12(21)9-11(19)3-4-13-14-5-6-15(18(23)24)20(14,2)10-16(22)17(13)19/h9,13-17,22H,3-8,10H2,1-2H3,(H,23,24)/t13-,14-,15+,16+,17+,19-,20-/m0/s1

InChI Key

XEFVQCSDIKHROY-CAPFDLLWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Androstane steroids

Direct Parent

Androgens and derivatives

Alternative Parents

Substituents

20-hydroxysteroid
Androgen-skeleton
3-oxo-delta-4-steroid
3-oxosteroid
11-hydroxysteroid
11-alpha-hydroxysteroid
Oxosteroid
Hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0304821)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

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	1.97	ALOGPS
logP	2.51	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-0.26	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	90.75 m³·mol⁻¹	ChemAxon
Polarizability	36.96 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]+	182.368	32859911
AllCCS	[M+H-H2O]+	179.588	32859911
AllCCS	[M+Na]+	185.672	32859911
AllCCS	[M+NH4]+	184.936	32859911
AllCCS	[M-H]-	186.022	32859911
AllCCS	[M+Na-2H]-	186.231	32859911
AllCCS	[M+HCOO]-	186.605	32859911
DeepCCS	[M-2H]-	215.895	30932474
DeepCCS	[M+Na]+	190.976	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	12.8915 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.04 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2451.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	235.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	180.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	299.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	512.0 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	572.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	96.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1019.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	453.0 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	1380.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	318.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	413.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	306.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	294.4 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	65.0 seconds	40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
11b-Hydroxyprogesterone,3TMS,isomer #1	C[C@]12C[C@@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O[Si](C)(C)C	2885.0	Semi standard non polar	33892256
11b-Hydroxyprogesterone,3TMS,isomer #1	C[C@]12C[C@@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O[Si](C)(C)C	2929.2	Standard non polar	33892256
11b-Hydroxyprogesterone,3TMS,isomer #1	C[C@]12C[C@@H](O[Si](C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O[Si](C)(C)C	3339.5	Standard polar	33892256
11b-Hydroxyprogesterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3535.5	Semi standard non polar	33892256
11b-Hydroxyprogesterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3556.1	Standard non polar	33892256
11b-Hydroxyprogesterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@H](O[Si](C)(C)C(C)(C)C)C[C@]12C	3616.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 11b-Hydroxyprogesterone GC-MS (2 MEOX; 1 TMS)	splash10-0ffx-4910000000-0cca73076134866f5851	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 11b-Hydroxyprogesterone GC-MS (2 MEOX; 1 TMS)	splash10-0ffx-4900000000-22180c23fc90db83965b	2018-05-25	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11b-Hydroxyprogesterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pvj-1966000000-b5dabd67cf6fa53add69	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 11b-Hydroxyprogesterone GC-MS (2 TMS) - 70eV, Positive	splash10-03di-1776900000-2e616bace8acf0898acc	2017-10-06	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 - 11b-Hydroxyprogesterone 10V, Positive-QTOF	splash10-014i-0049000000-b6d7566a5c17e4a767e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 20V, Positive-QTOF	splash10-014j-0293000000-9acd5ed2a9081a95effe	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 40V, Positive-QTOF	splash10-0gbi-3290000000-9306b691c81ac12dbff3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 10V, Negative-QTOF	splash10-001i-0039000000-b6e16e9341123cbc5662	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 20V, Negative-QTOF	splash10-02a9-0097000000-adf3e585c57a99c45979	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 40V, Negative-QTOF	splash10-05tr-2093000000-86c2245851914cf9081b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 10V, Positive-QTOF	splash10-00lr-0029000000-992358819c9d57590ffb	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 20V, Positive-QTOF	splash10-0159-0193000000-da2a19a0eb90c683ac4f	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 40V, Positive-QTOF	splash10-08fu-3690000000-ec9a08b6545291370076	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 10V, Negative-QTOF	splash10-001i-0009000000-bd69facddc36af19b908	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 20V, Negative-QTOF	splash10-0019-0093000000-bdbdb8f40bc0ee141d3e	2021-10-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 11b-Hydroxyprogesterone 40V, Negative-QTOF	splash10-00ys-1092000000-600e87414e2c2c71c92e	2021-10-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB112213

KNApSAcK ID

Not Available

Chemspider ID

24840621

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44263342

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

Not Available

Showing metabocard for 11b-Hydroxyprogesterone (HMDB0304821)

MOL for HMDB0304821 (11b-Hydroxyprogesterone)

3D MOL for HMDB0304821 (11b-Hydroxyprogesterone)

3D SDF for HMDB0304821 (11b-Hydroxyprogesterone)

3D-SDF for HMDB0304821 (11b-Hydroxyprogesterone)

PDB for HMDB0304821 (11b-Hydroxyprogesterone)

3D PDB for HMDB0304821 (11b-Hydroxyprogesterone)

SMILES for HMDB0304821 (11b-Hydroxyprogesterone)

INCHI for HMDB0304821 (11b-Hydroxyprogesterone)

Structure for HMDB0304821 (11b-Hydroxyprogesterone)

3D Structure for HMDB0304821 (11b-Hydroxyprogesterone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra