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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 15:12:45 UTC

Update Date

2022-03-07 02:49:18 UTC

HMDB ID

HMDB0003259

Secondary Accession Numbers

HMDB0012460
HMDB03259
HMDB12460

Metabolite Identification

Common Name

Dihydrocortisol

Description

Dihydrocortisol is the product of the enzyme steroid 5-beta-reductase (EC 1.3.1.3), which catalyzes the reduction of progesterone, androstenedione, 17-alpha-hydroxyprogesterone, testosterone, aldosterone, corticosterone, and cortisol to 5-beta-reduced metabolites. A deficiency in this enzyme is associated with a congenital defect in bile acid synthesis (OMIM: 235555 ). Dihydrocortisol is the substrate of the enzyme 3-alpha-hydroxysteroid dehydrogenase (EC 1.1.1.225, 1.1.1.213, 1.3.1.20, 1.1.1.50), and is an intermediate in bile acid biosynthesis, C21-steroid hormone metabolism, androgen and estrogen metabolism, and the metabolism of xenobiotics by cytochrome P450 (KEGG).

Structure

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

  Mrv1652303192016422D          

 30 33  0  0  0  0            999 V2000
10001.078110001.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.938710001.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.940710000.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7988 9998.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.366610000.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6533 9998.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0781 9998.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9407 9997.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2275 9999.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5130 9999.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5130 9998.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2275 9998.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9395 9999.3743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9395 9998.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6540 9998.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3685 9998.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.366410001.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.651910000.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6519 9999.7957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3664 9999.3833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.080910000.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0809 9999.7958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8655 9999.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.350410000.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.865510000.8757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.865510001.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.579210001.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.579210002.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.149910002.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.294910001.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11  4  2  0  0  0  0
 12 14  1  0  0  0  0
 14  8  1  1  0  0  0
  9 13  1  0  0  0  0
 13  3  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18  2  1  1  0  0  0
 19 13  1  0  0  0  0
 19  6  1  6  0  0  0
 16 20  1  0  0  0  0
 20  5  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 20 22  1  0  0  0  0
 22  7  1  6  0  0  0
 17 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END

HMDB0003259
     RDKit          3D
Dihydrocortisol
 58 61  0  0  0  0  0  0  0  0999 V2000
   -2.5919    0.8806   -2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    0.1155   -0.7989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1071   -1.1459   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542   -0.8646   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062    0.3184   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003    0.4324    0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103    1.3673    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.8617    0.4468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6553   -0.0989    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -0.7904    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.2101    0.8433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8055   -0.2337   -0.6297 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2281    0.4532   -1.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2269    1.5640   -2.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.9806   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.2466    0.4445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1954    1.1235    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -0.8736    0.7968 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6198   -1.4321    1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -1.4967    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -0.6197    0.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9033   -1.4356   -0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    0.0865    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    0.8486    0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -0.1365   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    0.6019   -1.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    0.7499   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    1.9834   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.4580   -2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -1.6155   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -1.8771   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -0.8269   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913   -1.7499   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    2.2571   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    1.7504    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    1.7761    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -0.8006    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    0.5229    2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -1.8915    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -0.5185    2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    0.8928    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.3458   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -0.2215   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    2.4097   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    2.0366   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    1.1476   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    1.3233    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    2.1409    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    0.8157    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -1.6069   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -2.4878    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.9151    2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -2.5433    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -1.0902    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840   -0.9316   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693   -1.2212   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    0.2020   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    0.6339   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  1
 12 42  1  6
 13 43  1  6
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  6
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

  Mrv1652303192016422D          

 30 33  0  0  0  0            999 V2000
10001.078110001.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.938710001.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.940710000.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7988 9998.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.366610000.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6533 9998.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0781 9998.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9407 9997.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2275 9999.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5130 9999.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5130 9998.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2275 9998.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9395 9999.3743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9395 9998.5492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6540 9998.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3685 9998.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.366410001.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.651910000.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.6519 9999.7957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3664 9999.3833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.080910000.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0809 9999.7958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8655 9999.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.350410000.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.865510000.8757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.865510001.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.579210001.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.579210002.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.149910002.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.294910001.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11  4  2  0  0  0  0
 12 14  1  0  0  0  0
 14  8  1  1  0  0  0
  9 13  1  0  0  0  0
 13  3  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18  2  1  1  0  0  0
 19 13  1  0  0  0  0
 19  6  1  6  0  0  0
 16 20  1  0  0  0  0
 20  5  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 20 22  1  0  0  0  0
 22  7  1  6  0  0  0
 17 21  1  0  0  0  0
 21  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0003259

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
ACSFOIGNUQUIGE-AIPUTVCKSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.4758

> <EXACT_MASS>
364.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09860734946175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.3210007696666675

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.86612825927211

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584777493497679

> <JCHEM_PKA_STRONGEST_BASIC>
-2.842415800615454

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
96.57329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003259
     RDKit          3D
Dihydrocortisol
 58 61  0  0  0  0  0  0  0  0999 V2000
   -2.5919    0.8806   -2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    0.1155   -0.7989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1071   -1.1459   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542   -0.8646   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062    0.3184   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003    0.4324    0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103    1.3673    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.8617    0.4468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6553   -0.0989    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -0.7904    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.2101    0.8433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8055   -0.2337   -0.6297 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2281    0.4532   -1.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2269    1.5640   -2.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.9806   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.2466    0.4445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1954    1.1235    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -0.8736    0.7968 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6198   -1.4321    1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -1.4967    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -0.6197    0.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9033   -1.4356   -0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    0.0865    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    0.8486    0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -0.1365   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    0.6019   -1.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    0.7499   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    1.9834   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.4580   -2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -1.6155   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -1.8771   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -0.8269   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913   -1.7499   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    2.2571   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    1.7504    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    1.7761    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -0.8006    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    0.5229    2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -1.8915    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -0.5185    2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    0.8928    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.3458   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -0.2215   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    2.4097   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    2.0366   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    1.1476   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    1.3233    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    2.1409    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    0.8157    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -1.6069   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -2.4878    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.9151    2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -2.5433    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -1.0902    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840   -0.9316   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693   -1.2212   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    0.2020   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    0.6339   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  1
 12 42  1  6
 13 43  1  6
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  6
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0    8668.6798669.377   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0    8664.6868668.603   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8664.6898667.044   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8660.6918663.184   0.000  0.00  0.00           O+0
HETATM    5  H   UNK     0    8667.3518667.044   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0    8666.0198664.740   0.000  0.00  0.00           H+0
HETATM    7  H   UNK     0    8668.6798664.740   0.000  0.00  0.00           H+0
HETATM    8  H   UNK     0    8664.6898662.412   0.000  0.00  0.00           H+0
HETATM    9  C   UNK     0    8663.3588666.269   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8662.0248665.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8662.0248663.959   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8663.3588663.189   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8664.6878665.499   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8664.6878663.959   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8666.0218663.189   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8667.3558663.959   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8667.3518668.595   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8666.0178667.825   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8666.0178666.285   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8667.3518665.515   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8668.6848667.825   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8668.6848666.285   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8670.1498665.809   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8671.0548667.055   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8670.1498668.301   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8670.1498669.841   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8671.4818669.071   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0    8671.4818670.611   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0    8668.8138670.611   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0    8672.8178669.841   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   18                                                            
CONECT    3   13                                                            
CONECT    4   11                                                            
CONECT    5   20                                                            
CONECT    6   19                                                            
CONECT    7   22                                                            
CONECT    8   14                                                            
CONECT    9   10   13                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12    4                                                  
CONECT   12   11   14                                                       
CONECT   13   14    9    3   19                                             
CONECT   14   13   15   12    8                                             
CONECT   15   14   16                                                       
CONECT   16   15   20                                                       
CONECT   17   18   21                                                       
CONECT   18   17   19    2                                                  
CONECT   19   18   20   13    6                                             
CONECT   20   19   16    5   22                                             
CONECT   21   22   25   17    1                                             
CONECT   22   21   23   20    7                                             
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   26   27   21   24                                             
CONECT   26   25   28   29                                                  
CONECT   27   25                                                            
CONECT   28   26   30                                                       
CONECT   29   26                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0003259
HETATM    1  C1  UNL     1      -2.592   0.881  -2.037  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.225   0.116  -0.799  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.107  -1.146  -0.861  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.554  -0.865  -0.918  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.006   0.318  -0.171  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.200   0.432   0.052  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.110   1.367   0.321  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.680   0.862   0.447  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.655  -0.099   1.617  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.344  -0.790   1.779  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.337  -0.210   0.843  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.805  -0.234  -0.630  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.228   0.453  -1.413  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.227   1.564  -2.165  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.429   0.981  -0.680  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.962   0.247   0.445  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.195   1.124   1.657  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.963  -0.874   0.797  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.620  -1.432   1.969  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.085  -1.497   1.493  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.166  -0.620   0.255  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.903  -1.436  -0.869  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.439   0.087   0.104  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.900   0.849   0.929  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.236  -0.136  -1.146  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.417   0.602  -1.141  1.00  0.00           O  
HETATM   27  H1  UNL     1      -3.705   0.750  -2.217  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.497   1.983  -1.924  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.125   0.458  -2.926  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.817  -1.616  -1.850  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.848  -1.877  -0.104  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.972  -0.827  -1.967  1.00  0.00           H  
HETATM   33  H7  UNL     1      -5.091  -1.750  -0.463  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.068   2.257  -0.356  1.00  0.00           H  
HETATM   35  H9  UNL     1      -4.385   1.750   1.323  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.072   1.776   0.631  1.00  0.00           H  
HETATM   37  H11 UNL     1      -3.521  -0.801   1.491  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.945   0.523   2.516  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.388  -1.891   1.790  1.00  0.00           H  
HETATM   40  H14 UNL     1      -0.970  -0.519   2.814  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.299   0.893   1.072  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.719  -1.346  -0.860  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.649  -0.222  -2.223  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.034   2.410  -1.722  1.00  0.00           H  
HETATM   45  H19 UNL     1       1.190   2.037  -0.344  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.248   1.148  -1.443  1.00  0.00           H  
HETATM   47  H21 UNL     1       1.273   1.323   2.244  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.488   2.141   1.258  1.00  0.00           H  
HETATM   49  H23 UNL     1       3.026   0.816   2.293  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.089  -1.607  -0.052  1.00  0.00           H  
HETATM   51  H25 UNL     1       1.290  -2.488   2.124  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.517  -0.915   2.915  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.375  -2.543   1.268  1.00  0.00           H  
HETATM   54  H28 UNL     1       3.692  -1.090   2.315  1.00  0.00           H  
HETATM   55  H29 UNL     1       2.984  -0.932  -1.703  1.00  0.00           H  
HETATM   56  H30 UNL     1       5.469  -1.221  -1.255  1.00  0.00           H  
HETATM   57  H31 UNL     1       4.654   0.202  -2.022  1.00  0.00           H  
HETATM   58  H32 UNL     1       6.814   0.634  -0.236  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    8   12
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6    6    7
CONECT    7    8   34   35
CONECT    8    9   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   18   41
CONECT   12   13   42
CONECT   13   14   15   43
CONECT   14   44
CONECT   15   16   45   46
CONECT   16   17   18   21
CONECT   17   47   48   49
CONECT   18   19   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   23
CONECT   22   55
CONECT   23   24   24   25
CONECT   25   26   56   57
CONECT   26   58
END

HMDB0003259
     RDKit          3D
Dihydrocortisol
 58 61  0  0  0  0  0  0  0  0999 V2000
   -2.5919    0.8806   -2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    0.1155   -0.7989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1071   -1.1459   -0.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5542   -0.8646   -0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0062    0.3184   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2003    0.4324    0.0518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103    1.3673    0.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.8617    0.4468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6553   -0.0989    1.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3443   -0.7904    1.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3372   -0.2101    0.8433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8055   -0.2337   -0.6297 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2281    0.4532   -1.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2269    1.5640   -2.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    0.9806   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9624    0.2466    0.4445 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1954    1.1235    1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9630   -0.8736    0.7968 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6198   -1.4321    1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -1.4967    1.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656   -0.6197    0.2549 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9033   -1.4356   -0.8695 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388    0.0865    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995    0.8486    0.9295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358   -0.1365   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4172    0.6019   -1.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    0.7499   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4970    1.9834   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.4580   -2.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172   -1.6155   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -1.8771   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9721   -0.8269   -1.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0913   -1.7499   -0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676    2.2571   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853    1.7504    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    1.7761    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -0.8006    1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    0.5229    2.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -1.8915    1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -0.5185    2.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995    0.8928    1.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -1.3458   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -0.2215   -2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344    2.4097   -1.7220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903    2.0366   -0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482    1.1476   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    1.3233    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4878    2.1409    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    0.8157    2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -1.6069   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -2.4878    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.9151    2.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -2.5433    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -1.0902    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840   -0.9316   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693   -1.2212   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6543    0.2020   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    0.6339   -0.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
  8  2  1  0
 18 11  1  0
 12  2  1  0
 21 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  1
 12 42  1  6
 13 43  1  6
 14 44  1  0
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  6
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(5beta,11beta)-11,17,21-Trihydroxypregnane-3,20-dione	ChEBI
11-beta,17,21-Trihydroxy-5-beta-pregnane-3,20-dione	ChEBI
5beta-Pregnane-11beta,17alpha,21-triol-3,20-dione	Kegg
(5b,11b)-11,17,21-Trihydroxypregnane-3,20-dione	Generator
(5Β,11β)-11,17,21-trihydroxypregnane-3,20-dione	Generator
11-b,17,21-Trihydroxy-5-b-pregnane-3,20-dione	Generator
11-Β,17,21-trihydroxy-5-β-pregnane-3,20-dione	Generator
5b-Pregnane-11b,17a,21-triol-3,20-dione	Generator
5Β-pregnane-11β,17α,21-triol-3,20-dione	Generator
5-beta-Dihydrocortisol	HMDB
11beta,17,21-Trihydroxy-5beta-pregnane-3,20-dione	HMDB
11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione	HMDB
11β,17,21-Trihydroxy-5β-pregnane-3,20-dione	HMDB
11β,17α,21-Trihydroxy-5β-pregnane-3,20-dione	HMDB
5beta-Dihydrocortisol	HMDB
5β-Dihydrocortisol	HMDB
Dihydrocortisol	HMDB

Chemical Formula

C₂₁H₃₂O₅

Average Molecular Weight

364.4758

Monoisotopic Molecular Weight

364.224974134

IUPAC Name

(1S,2S,7R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

Traditional Name

(1S,2S,7R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

CAS Registry Number

1482-50-4

SMILES

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

InChI Identifier

InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1

InChI Key

ACSFOIGNUQUIGE-AIPUTVCKSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
20-oxosteroid
Pregnane-skeleton
3-oxosteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
17-hydroxysteroid
3-oxo-5-beta-steroid
Tertiary alcohol
Alpha-hydroxy ketone
Cyclic alcohol
Secondary alcohol
Ketone
Cyclic ketone
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

21-hydroxy steroid (CHEBI:732 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030204 )

Ontology

Not Available

Physical Properties

State

Solid

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
Water Solubility	0.22 g/L	ALOGPS
logP	1.8	ALOGPS
logP	1.32	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.57 m³·mol⁻¹	ChemAxon
Polarizability	40.1 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
DarkChem	[M+H]+	186.64	31661259
DarkChem	[M-H]-	181.406	31661259
DeepCCS	[M-2H]-	219.139	30932474
DeepCCS	[M+Na]+	194.059	30932474
AllCCS	[M+H]+	190.0	32859911
AllCCS	[M+H-H2O]+	187.4	32859911
AllCCS	[M+NH4]+	192.3	32859911
AllCCS	[M+Na]+	193.0	32859911
AllCCS	[M-H]-	192.8	32859911
AllCCS	[M+Na-2H]-	193.3	32859911
AllCCS	[M+HCOO]-	194.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dihydrocortisol	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C	2587.2	Standard polar	33892256
Dihydrocortisol	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C	3094.9	Standard non polar	33892256
Dihydrocortisol	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C	3307.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dihydrocortisol,1TMS,isomer #1	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3273.1	Semi standard non polar	33892256
Dihydrocortisol,1TMS,isomer #2	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3212.2	Semi standard non polar	33892256
Dihydrocortisol,1TMS,isomer #3	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3143.8	Semi standard non polar	33892256
Dihydrocortisol,1TMS,isomer #4	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3175.5	Semi standard non polar	33892256
Dihydrocortisol,1TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3228.6	Semi standard non polar	33892256
Dihydrocortisol,1TMS,isomer #6	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3210.0	Semi standard non polar	33892256
Dihydrocortisol,2TMS,isomer #1	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3139.3	Semi standard non polar	33892256
Dihydrocortisol,2TMS,isomer #10	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3082.4	Semi standard non polar	33892256
Dihydrocortisol,2TMS,isomer #11	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3089.2	Semi standard non polar	33892256
Dihydrocortisol,2TMS,isomer #12	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3062.9	Semi standard non polar	33892256
Dihydrocortisol,2TMS,isomer #13	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3126.9	Semi standard non polar	33892256
Dihydrocortisol,2TMS,isomer #14	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3141.1	Semi standard non polar	33892256
Dihydrocortisol,2TMS,isomer #2	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3283.8	Semi standard non polar	33892256
Dihydrocortisol,2TMS,isomer #3	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3217.9	Semi standard non polar	33892256
Dihydrocortisol,2TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3236.5	Semi standard non polar	33892256
Dihydrocortisol,2TMS,isomer #5	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3202.8	Semi standard non polar	33892256
Dihydrocortisol,2TMS,isomer #6	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3096.2	Semi standard non polar	33892256
Dihydrocortisol,2TMS,isomer #7	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3191.6	Semi standard non polar	33892256
Dihydrocortisol,2TMS,isomer #8	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3210.7	Semi standard non polar	33892256
Dihydrocortisol,2TMS,isomer #9	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3185.1	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #1	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3156.7	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #10	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3088.2	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #11	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3093.1	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #12	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3071.9	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #13	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3123.8	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #14	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3140.4	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #15	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3043.1	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #16	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3048.3	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #2	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3116.6	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3113.8	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #4	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3104.5	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #5	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3230.9	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3251.1	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #7	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3218.5	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #8	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3156.8	Semi standard non polar	33892256
Dihydrocortisol,3TMS,isomer #9	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3165.1	Semi standard non polar	33892256
Dihydrocortisol,4TMS,isomer #1	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3152.1	Semi standard non polar	33892256
Dihydrocortisol,4TMS,isomer #1	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3189.5	Standard non polar	33892256
Dihydrocortisol,4TMS,isomer #1	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3411.8	Standard polar	33892256
Dihydrocortisol,4TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3161.3	Semi standard non polar	33892256
Dihydrocortisol,4TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3167.1	Standard non polar	33892256
Dihydrocortisol,4TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3403.5	Standard polar	33892256
Dihydrocortisol,4TMS,isomer #3	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3126.6	Semi standard non polar	33892256
Dihydrocortisol,4TMS,isomer #3	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3200.0	Standard non polar	33892256
Dihydrocortisol,4TMS,isomer #3	C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3389.2	Standard polar	33892256
Dihydrocortisol,4TMS,isomer #4	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3098.2	Semi standard non polar	33892256
Dihydrocortisol,4TMS,isomer #4	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3128.9	Standard non polar	33892256
Dihydrocortisol,4TMS,isomer #4	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3484.3	Standard polar	33892256
Dihydrocortisol,4TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3097.5	Semi standard non polar	33892256
Dihydrocortisol,4TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3107.5	Standard non polar	33892256
Dihydrocortisol,4TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3477.9	Standard polar	33892256
Dihydrocortisol,4TMS,isomer #6	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3181.5	Semi standard non polar	33892256
Dihydrocortisol,4TMS,isomer #6	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3190.8	Standard non polar	33892256
Dihydrocortisol,4TMS,isomer #6	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3500.0	Standard polar	33892256
Dihydrocortisol,4TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3187.2	Semi standard non polar	33892256
Dihydrocortisol,4TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3168.8	Standard non polar	33892256
Dihydrocortisol,4TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3495.0	Standard polar	33892256
Dihydrocortisol,4TMS,isomer #8	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3058.0	Semi standard non polar	33892256
Dihydrocortisol,4TMS,isomer #8	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3140.6	Standard non polar	33892256
Dihydrocortisol,4TMS,isomer #8	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3556.1	Standard polar	33892256
Dihydrocortisol,4TMS,isomer #9	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3058.6	Semi standard non polar	33892256
Dihydrocortisol,4TMS,isomer #9	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3116.8	Standard non polar	33892256
Dihydrocortisol,4TMS,isomer #9	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3552.3	Standard polar	33892256
Dihydrocortisol,5TMS,isomer #1	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3113.1	Semi standard non polar	33892256
Dihydrocortisol,5TMS,isomer #1	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3151.4	Standard non polar	33892256
Dihydrocortisol,5TMS,isomer #1	C[C@]12CCC(O[Si](C)(C)C)=C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3389.9	Standard polar	33892256
Dihydrocortisol,5TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3108.6	Semi standard non polar	33892256
Dihydrocortisol,5TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3126.2	Standard non polar	33892256
Dihydrocortisol,5TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3382.4	Standard polar	33892256
Dihydrocortisol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3513.8	Semi standard non polar	33892256
Dihydrocortisol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3503.2	Semi standard non polar	33892256
Dihydrocortisol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O)C(=O)CO)[C@@H]2CC[C@@H]3CC(=O)CC[C@]3(C)[C@@H]12	3393.3	Semi standard non polar	33892256
Dihydrocortisol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3419.1	Semi standard non polar	33892256
Dihydrocortisol,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]4(O)C(=O)CO)[C@@H]3CC[C@@H]2C1	3481.8	Semi standard non polar	33892256
Dihydrocortisol,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@@]2(C)CC1	3455.9	Semi standard non polar	33892256
Dihydrocortisol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3779.7	Semi standard non polar	33892256
Dihydrocortisol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3523.5	Semi standard non polar	33892256
Dihydrocortisol,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O)C(=O)CO)[C@@H]3CC[C@@H]2C1	3551.5	Semi standard non polar	33892256
Dihydrocortisol,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@@]2(C)CC1	3539.4	Semi standard non polar	33892256
Dihydrocortisol,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3601.6	Semi standard non polar	33892256
Dihydrocortisol,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3575.7	Semi standard non polar	33892256
Dihydrocortisol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]2CC[C@@H]3CC(=O)CC[C@]3(C)[C@@H]12	3598.7	Semi standard non polar	33892256
Dihydrocortisol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3691.8	Semi standard non polar	33892256
Dihydrocortisol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]3CC[C@@H]2C1	3714.9	Semi standard non polar	33892256
Dihydrocortisol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@]2(C)CC1	3690.2	Semi standard non polar	33892256
Dihydrocortisol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3602.6	Semi standard non polar	33892256
Dihydrocortisol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3654.9	Semi standard non polar	33892256
Dihydrocortisol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3704.4	Semi standard non polar	33892256
Dihydrocortisol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3675.7	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3844.5	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3722.5	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(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@@]21C	3746.4	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(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@@]21C	3735.0	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3822.6	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3795.2	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3699.5	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3682.0	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3925.2	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3963.4	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3940.1	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3779.1	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]3CC[C@@H]2C1	3763.6	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@]2(C)CC1	3761.5	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3[C@@H](O)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3849.8	Semi standard non polar	33892256
Dihydrocortisol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3827.7	Semi standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3959.7	Semi standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3995.8	Standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3662.2	Standard polar	33892256
Dihydrocortisol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(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@@]21C	3990.1	Semi standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(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@@]21C	3823.1	Standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(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@@]21C	3684.5	Standard polar	33892256
Dihydrocortisol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(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@@]21C	3980.2	Semi standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(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@@]21C	3890.5	Standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(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@@]21C	3693.3	Standard polar	33892256
Dihydrocortisol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4090.8	Semi standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3828.9	Standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3752.0	Standard polar	33892256
Dihydrocortisol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4057.9	Semi standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3855.3	Standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C=C(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3759.7	Standard polar	33892256
Dihydrocortisol,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3947.8	Semi standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3743.4	Standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@]2(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]3CC[C@@H]2C1	3728.7	Standard polar	33892256
Dihydrocortisol,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3935.7	Semi standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3782.5	Standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=C[C@H]2CC[C@@H]3[C@H]([C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]4(C)[C@H]3CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]2(C)CC1	3730.6	Standard polar	33892256
Dihydrocortisol,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(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@@]21C	3893.6	Semi standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(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@@]21C	3767.5	Standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4CC(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@@]21C	3820.4	Standard polar	33892256
Dihydrocortisol,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(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@@]21C	3888.3	Semi standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(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@@]21C	3809.6	Standard non polar	33892256
Dihydrocortisol,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C=C(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@@]21C	3826.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocortisol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ac0-3659000000-d401caa0e5e4cd33ce73	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocortisol GC-MS (3 TMS) - 70eV, Positive	splash10-014i-1501090000-2417a9d677690be1ebc9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocortisol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Dihydrocortisol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Dihydrocortisol 10V, Positive-QTOF	splash10-00kb-0009000000-1796f36bac594bc103ff	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocortisol 20V, Positive-QTOF	splash10-00p1-0139000000-132d9e76913624621403	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocortisol 40V, Positive-QTOF	splash10-052r-0392000000-6d131b6d30a3e0287a3a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocortisol 10V, Negative-QTOF	splash10-03di-0009000000-4cd88c3235f8488611a2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocortisol 20V, Negative-QTOF	splash10-0bta-2019000000-3c3c7ef5eaf1d99b90fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocortisol 40V, Negative-QTOF	splash10-0a4i-9076000000-46fac6b742ffa35f0d09	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocortisol 10V, Negative-QTOF	splash10-03di-0009000000-4a50053e3cc02927391e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocortisol 20V, Negative-QTOF	splash10-05o0-0009000000-aae740d9643ee587423a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocortisol 40V, Negative-QTOF	splash10-0udi-1039000000-f7ccd0c7e04c9e3097ca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocortisol 10V, Positive-QTOF	splash10-014j-0009000000-266dd522a790c230d8da	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocortisol 20V, Positive-QTOF	splash10-02ta-0902000000-eaf773e5076582d8a12c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dihydrocortisol 40V, Positive-QTOF	splash10-03dm-8980000000-01a09a2f92bd6c0fa8ef	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Steroidogenesis
Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia due to 21-hydroxylase Deficiency		Not Available
Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH		Not Available
Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia due to 17 Alpha-hydroxylase Deficiency		Not Available
17-alpha-hydroxylase deficiency (CYP17)		Not Available

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

FDB023133

KNApSAcK ID

Not Available

Chemspider ID

144508

KEGG Compound ID

C05471

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

5α-Dihydrocortisol

METLIN ID

3173

PubChem Compound

164838

PDB ID

Not Available

ChEBI ID

732

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

Heilmann P, Heide J, Hundertmark S, Schoneshofer M: Administration of glycyrrhetinic acid: significant correlation between serum levels and the cortisol/cortisone-ratio in serum and urine. Exp Clin Endocrinol Diabetes. 1999;107(6):370-8. [PubMed:10543414 ]
Rivero-Marabe JJ, Maynar-Marino JI, Garcia-de-Tiedra MP, Galan-Martin AM, Caballero-Loscos MJ, Maynar-Marino M: Determination of natural corticosteroids in urine samples from sportsmen. J Chromatogr B Biomed Sci Appl. 2001 Sep 15;761(1):77-84. [PubMed:11585134 ]
Schoneshofer M, Weber B, Nigam S: Increased urinary excretion of free 20 alpha- and 20 beta-dihydrocortisol in a hypercortisolemic but hypocortisoluric patient with Cushing's disease. Clin Chem. 1983 Feb;29(2):385-9. [PubMed:6821952 ]

Enzymes

Enzyme Details

1. Aldo-keto reductase family 1 member C4

General function:: Involved in oxidoreductase activity
Specific function:: Catalyzes the transformation of the potent androgen dihydrotestosterone (DHT) into the less active form, 5-alpha-androstan-3-alpha,17-beta-diol (3-alpha-diol). Also has some 20-alpha-hydroxysteroid dehydrogenase activity. The biotransformation of the pesticide chlordecone (kepone) to its corresponding alcohol leads to increased biliary excretion of the pesticide and concomitant reduction of its neurotoxicity since bile is the major excretory route.
Gene Name:: AKR1C4
Uniprot ID:: P17516
Molecular weight:: 37094.57

Reactions

Tetrahydrocortisol + NAD → Dihydrocortisol + NADH + Hydrogen Ion	details
Tetrahydrocortisol + NADP → Dihydrocortisol + NADPH + Hydrogen Ion	details

Enzyme Details

2. 3-oxo-5-beta-steroid 4-dehydrogenase

General function:: Involved in oxidoreductase activity
Specific function:: Efficiently catalyzes the reduction of progesterone, androstenedione, 17-alpha-hydroxyprogesterone and testosterone to 5-beta-reduced metabolites. The bile acid intermediates 7-alpha,12-alpha-dihydroxy-4-cholesten-3-one and 7-alpha-hydroxy-4-cholesten-3-one can also act as substrates.
Gene Name:: AKR1D1
Uniprot ID:: P51857
Molecular weight:: 32889.38

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Dihydrocortisol + NADP → Cortisol + NADPH + Hydrogen Ion	details

Showing metabocard for Dihydrocortisol (HMDB0003259)

MOL for HMDB0003259 (Dihydrocortisol)

3D MOL for HMDB0003259 (Dihydrocortisol)

3D SDF for HMDB0003259 (Dihydrocortisol)

3D-SDF for HMDB0003259 (Dihydrocortisol)

PDB for HMDB0003259 (Dihydrocortisol)

3D PDB for HMDB0003259 (Dihydrocortisol)

SMILES for HMDB0003259 (Dihydrocortisol)

INCHI for HMDB0003259 (Dihydrocortisol)

Structure for HMDB0003259 (Dihydrocortisol)

3D Structure for HMDB0003259 (Dihydrocortisol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

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