Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-09-22 18:34:12 UTC

HMDB ID

HMDB0000314

Secondary Accession Numbers

HMDB00314

Metabolite Identification

Common Name

3b-Allotetrahydrocortisol

Description

3b-Allotetrahydrocortisol is one of the tetrahydrometabolites of cortisol. The 11-beta-hydroxysteroid dehydrogenase (11beta-HSD) is responsible for the interconversion of both the hormonally inactive cortisone and the active cortisol, which has implications in the pathogenesis of numerous diseases, as reflected in the ratio of tetrahydrometabolites of cortisol. (PMID: 16310418 ). The daily excretion of allotetrahydrocortisol is above normal in hyperthyroid patients; In contrast, in hyperthyroidism the excretion is diminished below normal levels to approximately half that of normal subjects. (PMID 13906284 ). A decreased activity of the enzyme 11beta-HSD produces a pattern of urinary steroid metabolites with an abnormal elevation of tetrahydrocortisol and allo-tetrahydrocortisol compared to tetrahydrocortisone; this pattern of steroid excretion is essential for the diagnosis of the syndrome of apparent mineralocorticoid excess type 1. (PMID: 8834992 ).

Structure

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


  Mrv0541 02231218272D          

 30 33  0  0  1  0            999 V2000
   12.2456   -8.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8320   -9.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3411   -9.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255  -11.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853   -8.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8965   -7.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3384  -10.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774  -10.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2770   -9.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6352   -9.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160   -8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1611   -8.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123  -10.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2328   -7.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2022   -7.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6513  -10.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2252   -9.9811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1292   -9.3373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8682   -8.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4939   -8.0573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4949   -7.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421   -8.8807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7031   -9.2475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9200   -8.1471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8085   -7.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2830   -8.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862  -10.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -7.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4340   -6.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5986   -7.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
 16  7  1  0  0  0  0
  7  8  1  0  0  0  0
 18  8  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 19 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 26  1  0  0  0  0
 16 23  1  0  0  0  0
 17 27  1  1  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 28  1  1  0  0  0
 20 22  1  0  0  0  0
 25 21  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  6  0  0  0
 16  4  1  6  0  0  0
 22  3  1  6  0  0  0
 19  2  1  6  0  0  0
 18  1  1  1  0  0  0
M  END

HMDB0000314
     RDKit          3D
3b-Allotetrahydrocortisol
 60 63  0  0  0  0  0  0  0  0999 V2000
   -1.8887    1.1634    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629    0.2012   -0.1271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9035    0.9437   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284    0.5216   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    0.2400    0.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4887    1.3653    0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -0.5128    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.0097    0.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1671   -2.0440    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -2.4332    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -1.1073    0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7551   -0.2767   -0.7224 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0825    0.7519   -1.3483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6107    1.9687   -1.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    1.1180   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739    0.1344    0.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8723    0.6552    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -1.2183   -0.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2020   -2.0816    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932   -1.5427    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -0.2078   -0.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5448   -0.3304   -1.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032    0.7355    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    0.9458    1.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    1.4650   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527    2.2887    0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    0.6757    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    1.8397    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943    1.7999    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715    2.0398   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    0.6724   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765   -0.3281   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    1.3659   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8305   -0.4411   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710    2.2086    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236    0.0892    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247   -1.4274    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -1.4488   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -1.6150    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -2.9363    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -3.0942    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -2.8638   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -0.6903    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -1.0328   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    0.4210   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    2.4095   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    1.3325   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    2.1187   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.8783    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    1.6895    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    0.0944    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -1.4688   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -3.1219    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -1.9610    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378   -2.2677   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037   -1.4392    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -1.1733   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    0.7713   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    2.1067   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.0627    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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
  5 34  1  6
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  1
 12 44  1  6
 13 45  1  6
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  6
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
M  END


  Mrv0541 02231218272D          

 30 33  0  0  1  0            999 V2000
   12.2456   -8.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8320   -9.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3411   -9.6911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6255  -11.0628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6853   -8.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8965   -7.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3384  -10.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774  -10.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2770   -9.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6352   -9.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160   -8.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1611   -8.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123  -10.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2328   -7.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2022   -7.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6513  -10.0709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2252   -9.9811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1292   -9.3373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8682   -8.9704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4939   -8.0573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4949   -7.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4421   -8.8807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7031   -9.2475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9200   -8.1471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8085   -7.9717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2830   -8.2512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4862  -10.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8067   -7.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4340   -6.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5986   -7.1159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 23  5  1  1  0  0  0
 24  6  1  1  0  0  0
 16  7  1  0  0  0  0
  7  8  1  0  0  0  0
 18  8  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 19 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 26  1  0  0  0  0
 16 23  1  0  0  0  0
 17 27  1  1  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 28  1  1  0  0  0
 20 22  1  0  0  0  0
 25 21  1  0  0  0  0
 21 29  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  6  0  0  0
 16  4  1  6  0  0  0
 22  3  1  6  0  0  0
 19  2  1  6  0  0  0
 18  1  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0000314

> <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])C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O5/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/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
AODPIQQILQLWGS-VSJLKEFSSA-N

> <FORMULA>
C21H34O5

> <MOLECULAR_WEIGHT>
366.4917

> <EXACT_MASS>
366.240624198

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04135236609751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-[(1S,2S,5S,7S,10S,11S,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.1134999679999997

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.866131690656431

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.584777685879395

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356956600538469

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
97.60139999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reichstein substance V

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000314
     RDKit          3D
3b-Allotetrahydrocortisol
 60 63  0  0  0  0  0  0  0  0999 V2000
   -1.8887    1.1634    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629    0.2012   -0.1271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9035    0.9437   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284    0.5216   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    0.2400    0.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4887    1.3653    0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -0.5128    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.0097    0.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1671   -2.0440    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -2.4332    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -1.1073    0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7551   -0.2767   -0.7224 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0825    0.7519   -1.3483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6107    1.9687   -1.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    1.1180   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739    0.1344    0.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8723    0.6552    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -1.2183   -0.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2020   -2.0816    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932   -1.5427    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -0.2078   -0.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5448   -0.3304   -1.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032    0.7355    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    0.9458    1.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    1.4650   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527    2.2887    0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    0.6757    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    1.8397    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943    1.7999    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715    2.0398   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    0.6724   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765   -0.3281   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    1.3659   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8305   -0.4411   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710    2.2086    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236    0.0892    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247   -1.4274    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -1.4488   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -1.6150    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -2.9363    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -3.0942    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -2.8638   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -0.6903    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -1.0328   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    0.4210   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    2.4095   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    1.3325   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    2.1187   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.8783    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    1.6895    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    0.0944    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -1.4688   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -3.1219    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -1.9610    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378   -2.2677   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037   -1.4392    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -1.1733   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    0.7713   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    2.1067   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.0627    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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
  5 34  1  6
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  1
 12 44  1  6
 13 45  1  6
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  6
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  H   UNK     0      22.858 -16.123   0.000  0.00  0.00           H+0
HETATM    2  H   UNK     0      23.953 -18.146   0.000  0.00  0.00           H+0
HETATM    3  H   UNK     0      21.170 -18.090   0.000  0.00  0.00           H+0
HETATM    4  H   UNK     0      19.834 -20.651   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0      19.946 -15.558   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.073 -13.526   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.165 -19.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.544 -18.966   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.317 -17.094   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.452 -17.312   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.697 -16.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.434 -16.125   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.503 -19.484   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.835 -14.356   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.377 -14.287   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.882 -18.799   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.220 -18.631   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.641 -17.430   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.021 -16.745   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.455 -15.040   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.057 -13.887   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.359 -16.577   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.979 -17.262   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.117 -15.208   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.776 -14.881   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      28.528 -15.402   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      15.841 -19.316   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      20.173 -14.188   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      26.943 -12.493   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      25.384 -13.283   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   22                                                            
CONECT    4   16                                                            
CONECT    5   23                                                            
CONECT    6   24                                                            
CONECT    7   16    8                                                       
CONECT    8    7   18                                                       
CONECT    9   11   17                                                       
CONECT   10   19   12                                                       
CONECT   11    9   23                                                       
CONECT   12   10   25                                                       
CONECT   13   17   16                                                       
CONECT   14   24   20                                                       
CONECT   15   21   26                                                       
CONECT   16    7   13   23    4                                             
CONECT   17    9   13   27                                                  
CONECT   18    8   19   22    1                                             
CONECT   19   10   18   24    2                                             
CONECT   20   14   28   22                                                  
CONECT   21   15   25   29                                                  
CONECT   22   18   20   23    3                                             
CONECT   23    5   11   16   22                                             
CONECT   24    6   14   19   25                                             
CONECT   25   12   21   24   30                                             
CONECT   26   15                                                            
CONECT   27   17                                                            
CONECT   28   20                                                            
CONECT   29   21                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0000314
HETATM    1  C1  UNL     1      -1.889   1.163   1.008  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.063   0.201  -0.127  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.903   0.944  -1.176  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.328   0.522  -1.189  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.946   0.240   0.130  1.00  0.00           C  
HETATM    6  O1  UNL     1      -5.489   1.365   0.755  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.049  -0.513   1.082  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.872  -1.010   0.243  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.167  -2.044   1.022  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.818  -2.433   0.415  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.078  -1.107   0.358  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.755  -0.277  -0.722  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.083   0.752  -1.348  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.611   1.969  -1.575  1.00  0.00           O  
HETATM   15  C13 UNL     1       1.373   1.118  -0.713  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.974   0.134   0.227  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.872   0.655   1.618  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.340  -1.218  -0.001  1.00  0.00           C  
HETATM   19  C17 UNL     1       2.202  -2.082   0.882  1.00  0.00           C  
HETATM   20  C18 UNL     1       3.593  -1.543   0.590  1.00  0.00           C  
HETATM   21  C19 UNL     1       3.415  -0.208  -0.097  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.545  -0.330  -1.476  1.00  0.00           O  
HETATM   23  C20 UNL     1       4.403   0.735   0.466  1.00  0.00           C  
HETATM   24  O4  UNL     1       4.506   0.946   1.659  1.00  0.00           O  
HETATM   25  C21 UNL     1       5.317   1.465  -0.453  1.00  0.00           C  
HETATM   26  O5  UNL     1       6.153   2.289   0.287  1.00  0.00           O  
HETATM   27  H1  UNL     1      -1.770   0.676   1.993  1.00  0.00           H  
HETATM   28  H2  UNL     1      -1.053   1.840   0.758  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.794   1.800   1.084  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.871   2.040  -1.019  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.460   0.672  -2.156  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.477  -0.328  -1.896  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.923   1.366  -1.652  1.00  0.00           H  
HETATM   34  H8  UNL     1      -5.831  -0.441  -0.056  1.00  0.00           H  
HETATM   35  H9  UNL     1      -5.171   2.209   0.381  1.00  0.00           H  
HETATM   36  H10 UNL     1      -3.724   0.089   1.941  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.525  -1.427   1.495  1.00  0.00           H  
HETATM   38  H12 UNL     1      -3.286  -1.449  -0.681  1.00  0.00           H  
HETATM   39  H13 UNL     1      -1.911  -1.615   2.031  1.00  0.00           H  
HETATM   40  H14 UNL     1      -2.786  -2.936   1.100  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.293  -3.094   1.115  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.928  -2.864  -0.589  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.196  -0.690   1.372  1.00  0.00           H  
HETATM   44  H18 UNL     1      -1.082  -1.033  -1.503  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.339   0.421  -2.404  1.00  0.00           H  
HETATM   46  H20 UNL     1      -0.329   2.410  -2.391  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.170   1.333  -1.490  1.00  0.00           H  
HETATM   48  H22 UNL     1       1.286   2.119  -0.192  1.00  0.00           H  
HETATM   49  H23 UNL     1       0.834   0.878   1.934  1.00  0.00           H  
HETATM   50  H24 UNL     1       2.346   1.689   1.589  1.00  0.00           H  
HETATM   51  H25 UNL     1       2.445   0.094   2.370  1.00  0.00           H  
HETATM   52  H26 UNL     1       1.467  -1.469  -1.080  1.00  0.00           H  
HETATM   53  H27 UNL     1       2.116  -3.122   0.504  1.00  0.00           H  
HETATM   54  H28 UNL     1       1.903  -1.961   1.925  1.00  0.00           H  
HETATM   55  H29 UNL     1       4.138  -2.268  -0.057  1.00  0.00           H  
HETATM   56  H30 UNL     1       4.104  -1.439   1.565  1.00  0.00           H  
HETATM   57  H31 UNL     1       4.017  -1.173  -1.684  1.00  0.00           H  
HETATM   58  H32 UNL     1       5.980   0.771  -1.023  1.00  0.00           H  
HETATM   59  H33 UNL     1       4.736   2.107  -1.152  1.00  0.00           H  
HETATM   60  H34 UNL     1       5.719   3.063   0.680  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    7   34
CONECT    6   35
CONECT    7    8   36   37
CONECT    8    9   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   18   43
CONECT   12   13   44
CONECT   13   14   15   45
CONECT   14   46
CONECT   15   16   47   48
CONECT   16   17   18   21
CONECT   17   49   50   51
CONECT   18   19   52
CONECT   19   20   53   54
CONECT   20   21   55   56
CONECT   21   22   23
CONECT   22   57
CONECT   23   24   24   25
CONECT   25   26   58   59
CONECT   26   60
END

HMDB0000314
     RDKit          3D
3b-Allotetrahydrocortisol
 60 63  0  0  0  0  0  0  0  0999 V2000
   -1.8887    1.1634    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629    0.2012   -0.1271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9035    0.9437   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3284    0.5216   -1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    0.2400    0.1303 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4887    1.3653    0.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493   -0.5128    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.0097    0.2432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1671   -2.0440    1.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8178   -2.4332    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -1.1073    0.3582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7551   -0.2767   -0.7224 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0825    0.7519   -1.3483 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6107    1.9687   -1.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3729    1.1180   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9739    0.1344    0.2272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8723    0.6552    1.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -1.2183   -0.0009 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2020   -2.0816    0.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932   -1.5427    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -0.2078   -0.0969 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5448   -0.3304   -1.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4032    0.7355    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    0.9458    1.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    1.4650   -0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1527    2.2887    0.2869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    0.6757    1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527    1.8397    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943    1.7999    1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715    2.0398   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    0.6724   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765   -0.3281   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225    1.3659   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8305   -0.4411   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1710    2.2086    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236    0.0892    1.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247   -1.4274    1.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -1.4488   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -1.6150    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857   -2.9363    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2933   -3.0942    1.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275   -2.8638   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -0.6903    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816   -1.0328   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3387    0.4210   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    2.4095   -2.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    1.3325   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2861    2.1187   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8336    0.8783    1.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    1.6895    1.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    0.0944    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4673   -1.4688   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162   -3.1219    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9028   -1.9610    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1378   -2.2677   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1037   -1.4392    1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0173   -1.1733   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    0.7713   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    2.1067   -1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.0627    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  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
  5 34  1  6
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  6
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  1
 12 44  1  6
 13 45  1  6
 14 46  1  0
 15 47  1  0
 15 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  6
 19 53  1  0
 19 54  1  0
 20 55  1  0
 20 56  1  0
 22 57  1  0
 25 58  1  0
 25 59  1  0
 26 60  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3b,5a-Tetrahydrocortisol	HMDB
Allo-3-beta-tetrahydrocortisol	HMDB
Reichstein'S substance V	HMDB

Chemical Formula

C₂₁H₃₄O₅

Average Molecular Weight

366.4917

Monoisotopic Molecular Weight

366.240624198

IUPAC Name

2-hydroxy-1-[(1S,2S,5S,7S,10S,11S,14R,15S,17S)-5,14,17-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]ethan-1-one

Traditional Name

reichstein substance V

CAS Registry Number

651-43-4

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])C[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C21H34O5/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/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18+,19-,20-,21-/m0/s1

InChI Key

AODPIQQILQLWGS-VSJLKEFSSA-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-hydroxysteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
3-beta-hydroxysteroid
17-hydroxysteroid
Tertiary alcohol
Alpha-hydroxy ketone
Cyclic alcohol
Ketone
Secondary alcohol
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	215 °C	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	0.47 g/L	ALOGPS
logP	1.38	ALOGPS
logP	1.11	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.58	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.6 m³·mol⁻¹	ChemAxon
Polarizability	41.04 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]+	187.584	31661259
DarkChem	[M-H]-	184.1	31661259
AllCCS	[M+H]+	191.111	32859911
AllCCS	[M-H]-	193.265	32859911
DeepCCS	[M-2H]-	221.186	30932474
DeepCCS	[M+Na]+	195.377	30932474
AllCCS	[M+H]+	191.1	32859911
AllCCS	[M+H-H2O]+	188.7	32859911
AllCCS	[M+NH4]+	193.4	32859911
AllCCS	[M+Na]+	194.0	32859911
AllCCS	[M-H]-	193.3	32859911
AllCCS	[M+Na-2H]-	193.9	32859911
AllCCS	[M+HCOO]-	194.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.46 minutes	32390414
Predicted by Siyang on May 30, 2022	11.4709 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.57 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	130.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2263.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	181.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	163.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	167.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	280.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	476.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	505.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	177.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	838.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	392.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1353.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	272.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	362.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	335.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	241.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	135.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3b-Allotetrahydrocortisol	[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])C[C@@H](O)CC[C@]12C	2744.5	Standard polar	33892256
3b-Allotetrahydrocortisol	[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])C[C@@H](O)CC[C@]12C	3136.9	Standard non polar	33892256
3b-Allotetrahydrocortisol	[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])C[C@@H](O)CC[C@]12C	3281.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3b-Allotetrahydrocortisol,1TMS,isomer #1	C[C@]12CC[C@H](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	3241.4	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,1TMS,isomer #2	C[C@]12CC[C@H](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	3187.9	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,1TMS,isomer #3	C[C@]12CC[C@H](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	3127.6	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,1TMS,isomer #4	C[C@]12CC[C@H](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	3205.2	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,1TMS,isomer #5	C[C@]12CC[C@H](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	3152.1	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TMS,isomer #1	C[C@]12CC[C@H](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	3208.7	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TMS,isomer #10	C[C@]12CC[C@H](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	3111.6	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TMS,isomer #2	C[C@]12CC[C@H](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	3115.0	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TMS,isomer #3	C[C@]12CC[C@H](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	3252.2	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TMS,isomer #4	C[C@]12CC[C@H](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	3170.0	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TMS,isomer #5	C[C@]12CC[C@H](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	3182.9	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TMS,isomer #6	C[C@]12CC[C@H](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	3088.8	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TMS,isomer #7	C[C@]12CC[C@H](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	3151.4	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TMS,isomer #8	C[C@]12CC[C@H](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	3062.5	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TMS,isomer #9	C[C@]12CC[C@H](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	3050.3	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TMS,isomer #1	C[C@]12CC[C@H](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	3099.3	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TMS,isomer #10	C[C@]12CC[C@H](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	3021.8	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TMS,isomer #2	C[C@]12CC[C@H](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	3217.6	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TMS,isomer #3	C[C@]12CC[C@H](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	3125.0	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TMS,isomer #4	C[C@]12CC[C@H](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	3138.6	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TMS,isomer #5	C[C@]12CC[C@H](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	3074.1	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TMS,isomer #6	C[C@]12CC[C@H](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	3187.6	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TMS,isomer #7	C[C@]12CC[C@H](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	3070.1	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TMS,isomer #8	C[C@]12CC[C@H](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	3108.6	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TMS,isomer #9	C[C@]12CC[C@H](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	3054.6	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,4TMS,isomer #1	C[C@]12CC[C@H](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	3136.3	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,4TMS,isomer #2	C[C@]12CC[C@H](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	3068.9	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,4TMS,isomer #3	C[C@]12CC[C@H](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	3154.4	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,4TMS,isomer #4	C[C@]12CC[C@H](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	3111.0	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,4TMS,isomer #5	C[C@]12CC[C@H](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	3040.2	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,5TMS,isomer #1	C[C@]12CC[C@H](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	3092.9	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,5TMS,isomer #1	C[C@]12CC[C@H](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	3097.9	Standard non polar	33892256
3b-Allotetrahydrocortisol,5TMS,isomer #1	C[C@]12CC[C@H](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	3333.8	Standard polar	33892256
3b-Allotetrahydrocortisol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3496.9	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3472.2	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,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]3C[C@@H](O)CC[C@]3(C)[C@@H]12	3380.9	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)CO)C1	3451.3	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3388.7	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,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]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3755.2	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3575.2	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]3CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1	3690.1	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #3	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]3C[C@@H](O)CC[C@]3(C)[C@@H]12	3591.6	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #4	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]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3644.0	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3684.2	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3590.8	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,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]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3622.3	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)CO)C1	3524.5	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3499.5	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,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]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3952.6	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](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	3675.8	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TBDMS,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]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3832.4	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #3	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@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3880.0	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)[C@H]3CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1	3752.5	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,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]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3830.5	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #6	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]4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3753.3	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](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	3733.7	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TBDMS,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]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3805.4	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,3TBDMS,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@@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3721.8	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,4TBDMS,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]4C[C@@H](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	3978.6	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,4TBDMS,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]4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	4074.6	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,4TBDMS,isomer #3	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@@H](O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3968.4	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,4TBDMS,isomer #4	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]4C[C@@H](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	3934.2	Semi standard non polar	33892256
3b-Allotetrahydrocortisol,4TBDMS,isomer #5	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@@H](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	3875.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-3539000000-d7581fc3650c2eb0185b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (4 TMS) - 70eV, Positive	splash10-000l-1200139000-f34c6af9d49af972f03b	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3b-Allotetrahydrocortisol GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	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 - 3b-Allotetrahydrocortisol 10V, Positive-QTOF	splash10-0002-0019000000-219c2e57df6b2e844bcc	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 20V, Positive-QTOF	splash10-001j-0159000000-7edf640b3de80bffb6ca	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 40V, Positive-QTOF	splash10-01p9-0491000000-e99b45997dbf5cb22885	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 10V, Negative-QTOF	splash10-014i-0009000000-ee75530daadc541f6363	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 20V, Negative-QTOF	splash10-0ap1-2039000000-f1d87f34ec8f678f57fc	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 40V, Negative-QTOF	splash10-0a4i-9086000000-3ee52cebda012a37fd0f	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 10V, Negative-QTOF	splash10-014i-0009000000-8339b94cd560c336a8d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 20V, Negative-QTOF	splash10-014i-2009000000-76e08d0eac5051f615bf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 40V, Negative-QTOF	splash10-100c-0039000000-af1a66b3967a8f31e2d4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 10V, Positive-QTOF	splash10-015a-0009000000-249d6f44172a375b08be	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 20V, Positive-QTOF	splash10-014i-1902000000-95c98bcfe0691617e5b5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3b-Allotetrahydrocortisol 40V, Positive-QTOF	splash10-00kb-8980000000-ea48ab8fad3384d8e0c6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB021941

KNApSAcK ID

Not Available

Chemspider ID

13628056

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5303

PubChem Compound

12444612

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Fukushima, David K.; Daum, Sol. Synthesis of Reichstein's substance C and related compounds. Journal of Organic Chemistry (1961), 26 520-3.

Material Safety Data Sheet (MSDS)

Not Available

General References

HELLMAN L, BRADLOW HL, ZUMOFF B, GALLAGHER TF: The influence of thyroid hormone on hydrocortisone production and metabolism. J Clin Endocrinol Metab. 1961 Oct;21:1231-47. [PubMed:13906284 ]
Raffaelli A, Saba A, Vignali E, Marcocci C, Salvadori P: Direct determination of the ratio of tetrahydrocortisol+allo-tetrahydrocortisol to tetrahydrocortisone in urine by LC-MS-MS. J Chromatogr B Analyt Technol Biomed Life Sci. 2006 Jan 18;830(2):278-85. Epub 2005 Nov 23. [PubMed:16310418 ]
Muller-Berghaus J, Homoki J, Michalk DV, Querfeld U: Diagnosis and treatment of a child with the syndrome of apparent mineralocorticoid excess type 1. Acta Paediatr. 1996 Jan;85(1):111-3. [PubMed:8834992 ]

Showing metabocard for 3b-Allotetrahydrocortisol (HMDB0000314)

MOL for HMDB0000314 (3b-Allotetrahydrocortisol)

3D MOL for HMDB0000314 (3b-Allotetrahydrocortisol)

3D SDF for HMDB0000314 (3b-Allotetrahydrocortisol)

3D-SDF for HMDB0000314 (3b-Allotetrahydrocortisol)

PDB for HMDB0000314 (3b-Allotetrahydrocortisol)

3D PDB for HMDB0000314 (3b-Allotetrahydrocortisol)

SMILES for HMDB0000314 (3b-Allotetrahydrocortisol)

INCHI for HMDB0000314 (3b-Allotetrahydrocortisol)

Structure for HMDB0000314 (3b-Allotetrahydrocortisol)

3D Structure for HMDB0000314 (3b-Allotetrahydrocortisol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra