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Showing metabocard for 1alpha-Hydroxycorticosterone (HMDB0244860)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:59:20 UTC
Update Date2021-09-26 22:52:56 UTC
HMDB IDHMDB0244860
Secondary Accession NumbersNone
Metabolite Identification
Common Name1alpha-Hydroxycorticosterone
Description3,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-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. 3,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 1alpha-hydroxycorticosterone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1alpha-Hydroxycorticosterone 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0244860 (1alpha-Hydroxycorticosterone)


  Mrv1533004251514052D          

 26 29  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    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
  4  6  1  0  0  0  0
  6  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 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
  6 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
Download

3D MOL for HMDB0244860 (1alpha-Hydroxycorticosterone)

HMDB0260112
     RDKit          3D
(1S,8S,9S,10R,11S,13S,14S,17S)-1,11-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dime...
 56 59  0  0  0  0  0  0  0  0999 V2000
    2.5097   -0.2415    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.5865    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -1.6012    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -1.4095    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -1.6770    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -0.1197   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    1.0070   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    1.2884    1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.8026    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    0.9309    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    0.7862    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854   -0.0558    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148    0.1981    0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -1.2116   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -0.8583   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -0.6779   -2.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    0.2630   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    1.3673   -1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.6723   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    0.6499   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -0.6762   -1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -1.1489   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -0.8191   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -1.7197    0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    0.5507   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    0.5599    0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.8296    2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -0.7445    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -0.6275    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -2.6001    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -1.7535    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -2.2158   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -2.6661    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -0.1694   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    1.9403   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    2.1270    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    0.4305    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    2.8440    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733    1.9414    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637    1.2987    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108   -2.0228    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967   -1.6355   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -1.8297   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -0.1947   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522    1.5436   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    0.9887   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    2.2970   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    1.5546    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    0.7218   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    1.4375   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -0.5887   -2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -1.4069   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -2.2519   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    1.0526   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    1.2018    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7595    1.2248   -0.1899 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
  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
 15 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 19  2  1  0
 22  2  1  0
 17  6  1  0
 17 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END
Download

3D SDF for HMDB0244860 (1alpha-Hydroxycorticosterone)


  Mrv1533004251514052D          

 26 29  0  0  0  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    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
  4  6  1  0  0  0  0
  6  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 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
  6 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244860

> <DATABASE_NAME>
hmdb

> <SMILES>
CC12CC(O)C3C(CCC4=CC(=O)CC(O)C34C)C1CCC2C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c1-20-9-16(24)19-13(14(20)5-6-15(20)17(25)10-22)4-3-11-7-12(23)8-18(26)21(11,19)2/h7,13-16,18-19,22,24,26H,3-6,8-10H2,1-2H3

> <INCHI_KEY>
YAHNLJYKDPTSTN-UHFFFAOYSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.466

> <EXACT_MASS>
362.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.67745813447852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.9476879506666664

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.40637193797356

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.728847154599315

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468048901698078

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
97.36149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0244860 (1alpha-Hydroxycorticosterone)

HMDB0260112
     RDKit          3D
(1S,8S,9S,10R,11S,13S,14S,17S)-1,11-Dihydroxy-17-(2-hydroxyacetyl)-10,13-dime...
 56 59  0  0  0  0  0  0  0  0999 V2000
    2.5097   -0.2415    1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678   -0.5865    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -1.6012    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -1.4095    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -1.6770    0.9885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8430   -0.1197   -0.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0117    1.0070   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257    1.2884    1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407    1.8026    1.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    0.9309    0.7375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8821    0.7862    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8854   -0.0558    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1148    0.1981    0.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3786   -1.2116   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017   -0.8583   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -0.6779   -2.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    0.2630   -0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430    1.3673   -1.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.6723   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    0.6499   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672   -0.6762   -1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442   -1.1489   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191   -0.8191   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1250   -1.7197    0.2053 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9004    0.5507   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    0.5599    0.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.8296    2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110   -0.7445    2.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -0.6275    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -2.6001    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -1.7535    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -2.2158   -0.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -2.6661    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -0.1694   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814    1.9403   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    2.1270    1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2641    0.4305    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590    2.8440    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0733    1.9414    2.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1637    1.2987    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2108   -2.0228    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1967   -1.6355   -0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -1.8297   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5480   -0.1947   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522    1.5436   -1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2876    0.9887   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    2.2970   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9902    1.5546    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    0.7218   -2.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    1.4375   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -0.5887   -2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -1.4069   -2.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228   -2.2519   -0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8468    1.0526   -1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    1.2018    0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7595    1.2248   -0.1899 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
  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
 15 17  1  0
 17 18  1  0
  7 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 19  2  1  0
 22  2  1  0
 17  6  1  0
 17 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  6 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
M  END
Download

PDB for HMDB0244860 (1alpha-Hydroxycorticosterone)

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.363  -7.289   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.312  -6.868   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   19   22                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   17                                                  
CONECT    7    6    8   19                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    6   10   18                                             
CONECT   18   17                                                            
CONECT   19    7    2   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21    2   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END
Download

3D PDB for HMDB0244860 (1alpha-Hydroxycorticosterone)

COMPND    HMDB0244860
HETATM    1  C1  UNL     1       1.921  -1.642  -0.985  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.904  -0.174  -0.554  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.173   0.687  -1.484  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.312   0.462  -1.531  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.557  -0.519  -2.455  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.934   0.270  -0.190  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.107  -0.737   0.625  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.721  -0.975   1.967  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.987  -1.796   1.681  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.874  -0.860   0.912  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.134  -0.836   1.282  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.096   0.023   0.623  1.00  0.00           C  
HETATM   13  O2  UNL     1      -6.316  -0.192   0.702  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.614   1.178  -0.159  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.118   1.322  -0.112  1.00  0.00           C  
HETATM   16  O3  UNL     1      -2.768   2.184  -1.149  1.00  0.00           O  
HETATM   17  C14 UNL     1      -2.393  -0.017  -0.193  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.876  -0.673  -1.474  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.240  -0.086   0.806  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.163  -0.843   1.701  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.510  -0.755   1.050  1.00  0.00           C  
HETATM   22  C19 UNL     1       3.304   0.167  -0.197  1.00  0.00           C  
HETATM   23  C20 UNL     1       3.613   1.544   0.168  1.00  0.00           C  
HETATM   24  O4  UNL     1       2.776   2.400   0.248  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.014   1.928   0.458  1.00  0.00           C  
HETATM   26  O5  UNL     1       5.820   0.808   0.302  1.00  0.00           O  
HETATM   27  H1  UNL     1       2.084  -2.264  -0.082  1.00  0.00           H  
HETATM   28  H2  UNL     1       1.075  -1.932  -1.599  1.00  0.00           H  
HETATM   29  H3  UNL     1       2.841  -1.771  -1.614  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.570   0.453  -2.528  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.416   1.749  -1.354  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.737   1.416  -1.962  1.00  0.00           H  
HETATM   33  H7  UNL     1      -0.398  -0.127  -3.360  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.778   1.234   0.373  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.087  -1.661   0.054  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.028  -1.521   2.602  1.00  0.00           H  
HETATM   37  H11 UNL     1      -1.056  -0.011   2.383  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.464  -2.116   2.601  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.641  -2.638   1.036  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.521  -1.456   2.100  1.00  0.00           H  
HETATM   41  H15 UNL     1      -5.058   2.091   0.291  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.974   1.116  -1.195  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.760   1.802   0.826  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.453   2.880  -1.205  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.406  -1.670  -1.639  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.954  -0.898  -1.329  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.826  -0.003  -2.347  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.151   0.963   1.078  1.00  0.00           H  
HETATM   49  H23 UNL     1       1.845  -1.882   1.908  1.00  0.00           H  
HETATM   50  H24 UNL     1       2.222  -0.295   2.672  1.00  0.00           H  
HETATM   51  H25 UNL     1       3.889  -1.732   0.738  1.00  0.00           H  
HETATM   52  H26 UNL     1       4.264  -0.247   1.683  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.982  -0.259  -0.967  1.00  0.00           H  
HETATM   54  H28 UNL     1       5.353   2.708  -0.278  1.00  0.00           H  
HETATM   55  H29 UNL     1       5.142   2.326   1.484  1.00  0.00           H  
HETATM   56  H30 UNL     1       6.674   0.880   0.787  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   19   22
CONECT    3    4   30   31
CONECT    4    5    6   32
CONECT    5   33
CONECT    6    7   17   34
CONECT    7    8   19   35
CONECT    8    9   36   37
CONECT    9   10   38   39
CONECT   10   11   11   17
CONECT   11   12   40
CONECT   12   13   13   14
CONECT   14   15   41   42
CONECT   15   16   17   43
CONECT   16   44
CONECT   17   18
CONECT   18   45   46   47
CONECT   19   20   48
CONECT   20   21   49   50
CONECT   21   22   51   52
CONECT   22   23   53
CONECT   23   24   24   25
CONECT   25   26   54   55
CONECT   26   56
END
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SMILES for HMDB0244860 (1alpha-Hydroxycorticosterone)

CC12CC(O)C3C(CCC4=CC(=O)CC(O)C34C)C1CCC2C(=O)CO
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INCHI for HMDB0244860 (1alpha-Hydroxycorticosterone)

InChI=1S/C21H30O5/c1-20-9-16(24)19-13(14(20)5-6-15(20)17(25)10-22)4-3-11-7-12(23)8-18(26)21(11,19)2/h7,13-16,18-19,22,24,26H,3-6,8-10H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC21H30O5
Average Molecular Weight362.466
Monoisotopic Molecular Weight362.209324066
IUPAC Name3,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
Traditional Name3,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one
CAS Registry NumberNot Available
SMILES
CC12CC(O)C3C(CCC4=CC(=O)CC(O)C34C)C1CCC2C(=O)CO
InChI Identifier
InChI=1S/C21H30O5/c1-20-9-16(24)19-13(14(20)5-6-15(20)17(25)10-22)4-3-11-7-12(23)8-18(26)21(11,19)2/h7,13-16,18-19,22,24,26H,3-6,8-10H2,1-2H3
InChI KeyYAHNLJYKDPTSTN-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassHydroxysteroids
Direct Parent21-hydroxysteroids
Alternative Parents
Substituents
  • Progestogin-skeleton
  • 21-hydroxysteroid
  • 20-oxosteroid
  • Pregnane-skeleton
  • 3-oxosteroid
  • 1-hydroxysteroid
  • 11-hydroxysteroid
  • Oxosteroid
  • 3-oxo-delta-4-steroid
  • Delta-4-steroid
  • Cyclohexenone
  • Alpha-hydroxy ketone
  • Cyclic alcohol
  • Cyclic ketone
  • Secondary alcohol
  • Ketone
  • Organooxygen compound
  • Primary alcohol
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organic oxide
  • Alcohol
  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.49ALOGPS
logP0.95ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)13.73ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity97.36 m³·mol⁻¹ChemAxon
Polarizability39.68 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-219.08930932474
DeepCCS[M+Na]+194.35330932474
AllCCS[M+H]+189.532859911
AllCCS[M+H-H2O]+186.932859911
AllCCS[M+NH4]+192.032859911
AllCCS[M+Na]+192.632859911
AllCCS[M-H]-192.032859911
AllCCS[M+Na-2H]-192.532859911
AllCCS[M+HCOO]-193.132859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1alpha-Hydroxycorticosterone,1TMS,isomer #3CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C3459.2Semi standard non polar33892256
1alpha-Hydroxycorticosterone,1TMS,isomer #3CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C3300.7Standard non polar33892256
1alpha-Hydroxycorticosterone,1TMS,isomer #3CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C3686.9Standard polar33892256
1alpha-Hydroxycorticosterone,1TMS,isomer #5CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=O)CO3358.5Semi standard non polar33892256
1alpha-Hydroxycorticosterone,1TMS,isomer #5CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=O)CO3167.1Standard non polar33892256
1alpha-Hydroxycorticosterone,1TMS,isomer #5CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=O)CO3767.5Standard polar33892256
1alpha-Hydroxycorticosterone,1TMS,isomer #6CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C3362.8Semi standard non polar33892256
1alpha-Hydroxycorticosterone,1TMS,isomer #6CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C3194.3Standard non polar33892256
1alpha-Hydroxycorticosterone,1TMS,isomer #6CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C3726.9Standard polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #11CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C3393.3Semi standard non polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #11CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C3296.1Standard non polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #11CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C3748.8Standard polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #12CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3424.7Semi standard non polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #12CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3315.8Standard non polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #12CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3714.2Standard polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #13CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2=C(CO)O[Si](C)(C)C3335.8Semi standard non polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #13CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2=C(CO)O[Si](C)(C)C3256.8Standard non polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #13CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2=C(CO)O[Si](C)(C)C3789.9Standard polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #14CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C3304.1Semi standard non polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #14CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C3230.1Standard non polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #14CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C3799.5Standard polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #3CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2=C(CO)O[Si](C)(C)C3377.3Semi standard non polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #3CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2=C(CO)O[Si](C)(C)C3211.9Standard non polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #3CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2=C(CO)O[Si](C)(C)C3703.6Standard polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #5CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C3327.3Semi standard non polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #5CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C3186.0Standard non polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #5CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C3706.8Standard polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #9CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C3337.9Semi standard non polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #9CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C3264.4Standard non polar33892256
1alpha-Hydroxycorticosterone,2TMS,isomer #9CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C3668.2Standard polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #1CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C3390.8Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #1CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C3274.7Standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #1CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C3568.7Standard polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #10CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3349.0Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #10CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3419.5Standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #10CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3629.4Standard polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #11CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C3337.3Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #11CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C3357.4Standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #11CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C3636.0Standard polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #12CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3337.2Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #12CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3364.0Standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #12CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3625.2Standard polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #14CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C3238.6Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #14CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C3304.5Standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #14CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C3684.1Standard polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #2CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C3315.7Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #2CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C3243.5Standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #2CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C3609.5Standard polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #4CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C3251.5Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #4CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C3211.7Standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #4CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C3616.6Standard polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #6CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C3303.8Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #6CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C3253.7Standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #6CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C3677.9Standard polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #7CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3327.4Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #7CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3247.6Standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #7CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3658.8Standard polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #8CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2=C(CO)O[Si](C)(C)C3286.0Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #8CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2=C(CO)O[Si](C)(C)C3220.4Standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #8CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2=C(CO)O[Si](C)(C)C3722.5Standard polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #9CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C3223.5Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #9CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C3194.6Standard non polar33892256
1alpha-Hydroxycorticosterone,3TMS,isomer #9CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C3732.2Standard polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #1CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3304.8Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #1CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3308.6Standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #1CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3529.6Standard polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #2CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C3272.2Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #2CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C3285.3Standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #2CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C3537.9Standard polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #3CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3289.2Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #3CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3268.7Standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #3CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3551.1Standard polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #4CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C3251.0Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #4CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C3244.7Standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #4CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C3587.7Standard polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #5CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C3176.1Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #5CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C3238.4Standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #5CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C3606.0Standard polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #6CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3260.1Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #6CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3314.8Standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #6CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3656.6Standard polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #7CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3237.0Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #7CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3262.2Standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #7CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3670.3Standard polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #8CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3273.9Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #8CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3408.0Standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #8CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3615.4Standard polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #9CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3247.7Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #9CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3374.5Standard non polar33892256
1alpha-Hydroxycorticosterone,4TMS,isomer #9CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3628.7Standard polar33892256
1alpha-Hydroxycorticosterone,5TMS,isomer #1CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3224.7Semi standard non polar33892256
1alpha-Hydroxycorticosterone,5TMS,isomer #1CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3304.3Standard non polar33892256
1alpha-Hydroxycorticosterone,5TMS,isomer #1CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C3499.3Standard polar33892256
1alpha-Hydroxycorticosterone,5TMS,isomer #2CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3216.8Semi standard non polar33892256
1alpha-Hydroxycorticosterone,5TMS,isomer #2CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3280.2Standard non polar33892256
1alpha-Hydroxycorticosterone,5TMS,isomer #2CC12CC(O[Si](C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C)=CC(O[Si](C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C)O[Si](C)(C)C3541.8Standard polar33892256
1alpha-Hydroxycorticosterone,1TBDMS,isomer #3CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C3724.3Semi standard non polar33892256
1alpha-Hydroxycorticosterone,1TBDMS,isomer #3CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C3561.6Standard non polar33892256
1alpha-Hydroxycorticosterone,1TBDMS,isomer #3CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C3837.7Standard polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #12CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3918.2Semi standard non polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #12CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3829.5Standard non polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #12CC12CC(O)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3950.4Standard polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #2CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C3935.8Semi standard non polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #2CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C3791.7Standard non polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #2CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C3895.5Standard polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #3CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C3863.6Semi standard non polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #3CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C3745.3Standard non polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #3CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C3919.1Standard polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #5CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C3822.8Semi standard non polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #5CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C3720.9Standard non polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #5CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C3928.1Standard polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #6CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C3944.6Semi standard non polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #6CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C3869.8Standard non polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #6CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C3871.8Standard polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #7CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C3878.1Semi standard non polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #7CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C3829.0Standard non polar33892256
1alpha-Hydroxycorticosterone,2TBDMS,isomer #7CC12CC(O)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C3895.2Standard polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #1CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C4060.7Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #1CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C4011.6Standard non polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #1CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C3842.8Standard polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #11CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C4052.7Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #11CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C4064.4Standard non polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #11CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C3908.1Standard polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #13CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C4015.0Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #13CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C3993.9Standard non polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #13CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C3950.5Standard polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #15CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4038.9Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #15CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4074.6Standard non polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #15CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4015.8Standard polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #9CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C3910.6Semi standard non polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #9CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C3916.5Standard non polar33892256
1alpha-Hydroxycorticosterone,3TBDMS,isomer #9CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C43C)C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C3995.4Standard polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #1CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4152.4Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #1CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4209.9Standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #1CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3818.2Standard polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #2CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C4115.4Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #2CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C4157.9Standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #2CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=O)CO[Si](C)(C)C(C)(C)C3810.6Standard polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #3CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4146.3Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #3CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4142.6Standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #3CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(=O)CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3832.1Standard polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #4CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C4134.1Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #4CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C4076.5Standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #4CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO)O[Si](C)(C)C(C)(C)C3856.1Standard polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #5CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C4067.5Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #5CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C4081.5Standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #5CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=CO)O[Si](C)(C)C(C)(C)C3878.6Standard polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #6CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4141.6Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #6CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4189.7Standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #6CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3924.9Standard polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #7CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4090.3Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #7CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4125.7Standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #7CC12CC(O[Si](C)(C)C(C)(C)C)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O)C43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3951.4Standard polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #8CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4177.1Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #8CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4247.0Standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #8CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2=C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3897.3Standard polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #9CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4143.2Semi standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #9CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4194.6Standard non polar33892256
1alpha-Hydroxycorticosterone,4TBDMS,isomer #9CC12CC(O)C3C(CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC(O[Si](C)(C)C(C)(C)C)C43C)C1CCC2C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3922.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0fri-0596000000-27b60088a436e00e5d712021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_3_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_3_13) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_3_15) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TMS_3_16) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TBDMS_1_2) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TBDMS_1_4) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TBDMS_1_5) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TBDMS_1_6) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1alpha-Hydroxycorticosterone GC-MS (TBDMS_2_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha-Hydroxycorticosterone 10V, Positive-QTOFsplash10-03di-0019000000-ba42aaf77567d03681f32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha-Hydroxycorticosterone 20V, Positive-QTOFsplash10-0f79-0179000000-4135f33fc15aa663ac092021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha-Hydroxycorticosterone 40V, Positive-QTOFsplash10-004r-2491000000-6a9bbad359b69c61ba2f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha-Hydroxycorticosterone 10V, Negative-QTOFsplash10-03di-0009000000-dd0325b0e213f60b4f282021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha-Hydroxycorticosterone 20V, Negative-QTOFsplash10-03di-0019000000-5f834aa34331ad9de33d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1alpha-Hydroxycorticosterone 40V, Negative-QTOFsplash10-000l-4169000000-581bc7997b8712b5df1e2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21850823
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]