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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:02 UTC

HMDB ID

HMDB0000449

Secondary Accession Numbers

HMDB00449

Metabolite Identification

Common Name

5a-Tetrahydrocorticosterone

Description

5a-Tetrahydrocorticosterone, also known as allothb, 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. Thus, 5a-tetrahydrocorticosterone is considered to be a steroid. Based on a literature review a small amount of articles have been published on 5a-Tetrahydrocorticosterone.

Structure

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

5a-Tetrahydrocorticosterone.mol
  Mrv0541 02231218322D          

 29 32  0  0  0  0            999 V2000
   -2.3522   -1.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3522   -0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2088   -1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.6052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2201   -0.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0048   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.8872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2597    1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.6323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2201    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.6323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2088   -0.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9233   -0.6052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9233    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    1.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -1.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -2.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
 13 22  2  0  0  0  0
 14 23  1  0  0  0  0
 18 24  1  1  0  0  0
  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
 19 27  1  6  0  0  0
  8 28  1  1  0  0  0
  9 29  1  6  0  0  0
M  END

HMDB0000449
     RDKit          3D
5a-Tetrahydrocorticosterone
 59 62  0  0  0  0  0  0  0  0999 V2000
   -2.5933    0.2539   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601    0.3317   -0.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3975    1.5607    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    1.5712   -0.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2474    1.9616   -1.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    0.2923    0.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0536   -0.8926   -0.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7092   -2.1805   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -2.1118   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -1.0030    0.1229 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2804   -1.0705   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    0.0689    0.4978 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2316   -0.1313    1.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    1.3831    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    1.3952    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.2953   -0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3154    0.5099   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -0.8553    0.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2765   -1.9748    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -1.3983    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    0.1107    0.8370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5923    0.7414    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522    1.4116   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094    0.5435    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8657    1.2195    0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -0.1780   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    1.2990   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -0.2829   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    1.7359    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622    2.4852   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299    2.3758    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    2.6296   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    0.1872    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -0.7823   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -2.9764   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -2.4281    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -1.8738   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -3.0863   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -1.2071    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -2.0054    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -1.2008   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    0.0852    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570    0.1467    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1366    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    1.7293   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    2.3637    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    1.3319    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -0.0133   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    1.5970   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.1401   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.6955    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -2.2446   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994   -2.9108    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -1.7325    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -1.7025    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    0.4592    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0897   -0.5227    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520    0.9109    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227    2.1974    0.5662 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
  4  6  1  0
  6  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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  1
  5 32  1  0
  6 33  1  1
  7 34  1  6
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  1
 11 40  1  0
 11 41  1  0
 12 42  1  6
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  1
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  1
 24 57  1  0
 24 58  1  0
 25 59  1  0
M  END

5a-Tetrahydrocorticosterone.mol
  Mrv0541 02231218322D          

 29 32  0  0  0  0            999 V2000
   -2.3522   -1.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3522   -0.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -0.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -1.4302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2088   -1.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057   -0.6052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2201   -0.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0048   -0.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.8872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2597    1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763    2.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.6323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2201    1.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    0.6323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2088   -0.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9233   -0.6052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9233    0.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    1.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    2.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233    1.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0667   -1.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -2.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -1.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    0.2198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  1  0  0  0
 13 22  2  0  0  0  0
 14 23  1  0  0  0  0
 18 24  1  1  0  0  0
  1 25  1  6  0  0  0
  5 26  1  6  0  0  0
 19 27  1  6  0  0  0
  8 28  1  1  0  0  0
  9 29  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000449

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](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/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17-,19+,20-,21-/m0/s1

> <INCHI_KEY>
RHQQHZQUAMFINJ-NZTKVECHSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.4923

> <EXACT_MASS>
350.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.16321125147443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.8609250909999995

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.29639545517264

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864724749113215

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2504199529494925

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
96.20139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allotetrahydrocorticosterone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000449
     RDKit          3D
5a-Tetrahydrocorticosterone
 59 62  0  0  0  0  0  0  0  0999 V2000
   -2.5933    0.2539   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601    0.3317   -0.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3975    1.5607    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    1.5712   -0.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2474    1.9616   -1.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    0.2923    0.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0536   -0.8926   -0.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7092   -2.1805   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -2.1118   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -1.0030    0.1229 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2804   -1.0705   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    0.0689    0.4978 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2316   -0.1313    1.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    1.3831    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    1.3952    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.2953   -0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3154    0.5099   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -0.8553    0.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2765   -1.9748    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -1.3983    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    0.1107    0.8370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5923    0.7414    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522    1.4116   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094    0.5435    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8657    1.2195    0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -0.1780   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    1.2990   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -0.2829   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    1.7359    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622    2.4852   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299    2.3758    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    2.6296   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    0.1872    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -0.7823   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -2.9764   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -2.4281    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -1.8738   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -3.0863   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -1.2071    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -2.0054    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -1.2008   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    0.0852    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570    0.1467    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1366    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    1.7293   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    2.3637    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    1.3319    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -0.0133   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    1.5970   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.1401   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.6955    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -2.2446   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994   -2.9108    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -1.7325    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -1.7025    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    0.4592    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0897   -0.5227    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520    0.9109    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227    2.1974    0.5662 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
  4  6  1  0
  6  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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  1
  5 32  1  0
  6 33  1  1
  7 34  1  6
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  1
 11 40  1  0
 11 41  1  0
 12 42  1  6
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  1
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  1
 24 57  1  0
 24 58  1  0
 25 59  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 5a-Tetrahydrocorticosterone.mol                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.391  -2.670   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.391  -1.130   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.057  -0.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.057  -3.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.723  -2.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.390  -3.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.944  -2.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.944  -1.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.278  -0.360   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.742  -0.836   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.647   0.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.742   1.656   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.218   3.121   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.129   4.210   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.278   1.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.278   2.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.944   1.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.390   1.180   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.390  -0.360   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.723  -1.130   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.723   0.410   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.725   3.441   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.642   3.811   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.723   1.950   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.725  -3.440   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      -1.723  -4.210   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.390  -1.900   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.944   0.410   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.278  -1.900   0.000  0.00  0.00           H+0
CONECT    1    2    4   25                                                  
CONECT    2    1    3                                                       
CONECT    3    2   20                                                       
CONECT    4    1    5                                                       
CONECT    5    4    6   20   26                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19   28                                             
CONECT    9    8   10   15   29                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   23                                                       
CONECT   15   12    9   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18    8   20   27                                             
CONECT   20   19    3    5   21                                             
CONECT   21   20                                                            
CONECT   22   13                                                            
CONECT   23   14                                                            
CONECT   24   18                                                            
CONECT   25    1                                                            
CONECT   26    5                                                            
CONECT   27   19                                                            
CONECT   28    8                                                            
CONECT   29    9                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0000449
HETATM    1  C1  UNL     1      -2.593   0.254  -1.500  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.160   0.332  -0.083  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.398   1.561   0.235  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.035   1.571  -0.131  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.247   1.962  -1.456  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.760   0.292   0.207  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.054  -0.893  -0.337  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.709  -2.180  -0.097  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.110  -2.112  -0.618  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.815  -1.003   0.123  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.280  -1.071  -0.153  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.034   0.069   0.498  1.00  0.00           C  
HETATM   13  O2  UNL     1       5.232  -0.131   1.860  1.00  0.00           O  
HETATM   14  C12 UNL     1       4.384   1.383   0.218  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.897   1.395   0.501  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.168   0.295  -0.261  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.315   0.510  -1.742  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.327  -0.855   0.375  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.277  -1.975   0.217  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.537  -1.398   0.844  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.349   0.111   0.837  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.592   0.741   0.394  1.00  0.00           C  
HETATM   23  O3  UNL     1      -4.652   1.412  -0.609  1.00  0.00           O  
HETATM   24  C21 UNL     1      -5.809   0.543   1.213  1.00  0.00           C  
HETATM   25  O4  UNL     1      -6.866   1.220   0.623  1.00  0.00           O  
HETATM   26  H1  UNL     1      -1.852  -0.178  -2.210  1.00  0.00           H  
HETATM   27  H2  UNL     1      -2.743   1.299  -1.880  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.545  -0.283  -1.687  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.491   1.736   1.346  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.862   2.485  -0.214  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.530   2.376   0.491  1.00  0.00           H  
HETATM   32  H7  UNL     1      -0.412   2.630  -1.714  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.754   0.187   1.310  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.147  -0.782  -1.421  1.00  0.00           H  
HETATM   35  H10 UNL     1       0.168  -2.976  -0.663  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.765  -2.428   0.984  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.169  -1.874  -1.695  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.593  -3.086  -0.421  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.664  -1.207   1.213  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.656  -2.005   0.360  1.00  0.00           H  
HETATM   41  H16 UNL     1       4.547  -1.201  -1.213  1.00  0.00           H  
HETATM   42  H17 UNL     1       6.042   0.085   0.028  1.00  0.00           H  
HETATM   43  H18 UNL     1       6.157   0.147   2.139  1.00  0.00           H  
HETATM   44  H19 UNL     1       4.836   2.137   0.895  1.00  0.00           H  
HETATM   45  H20 UNL     1       4.543   1.729  -0.814  1.00  0.00           H  
HETATM   46  H21 UNL     1       2.522   2.364   0.074  1.00  0.00           H  
HETATM   47  H22 UNL     1       2.645   1.332   1.558  1.00  0.00           H  
HETATM   48  H23 UNL     1       3.198  -0.013  -2.176  1.00  0.00           H  
HETATM   49  H24 UNL     1       2.511   1.597  -1.908  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.438   0.140  -2.307  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.161  -0.695   1.461  1.00  0.00           H  
HETATM   52  H27 UNL     1      -2.513  -2.245  -0.821  1.00  0.00           H  
HETATM   53  H28 UNL     1      -1.999  -2.911   0.746  1.00  0.00           H  
HETATM   54  H29 UNL     1      -3.544  -1.732   1.895  1.00  0.00           H  
HETATM   55  H30 UNL     1      -4.444  -1.703   0.290  1.00  0.00           H  
HETATM   56  H31 UNL     1      -3.034   0.459   1.857  1.00  0.00           H  
HETATM   57  H32 UNL     1      -6.090  -0.523   1.316  1.00  0.00           H  
HETATM   58  H33 UNL     1      -5.652   0.911   2.263  1.00  0.00           H  
HETATM   59  H34 UNL     1      -6.623   2.197   0.566  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   18   21
CONECT    3    4   29   30
CONECT    4    5    6   31
CONECT    5   32
CONECT    6    7   16   33
CONECT    7    8   18   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   16   39
CONECT   11   12   40   41
CONECT   12   13   14   42
CONECT   13   43
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17
CONECT   17   48   49   50
CONECT   18   19   51
CONECT   19   20   52   53
CONECT   20   21   54   55
CONECT   21   22   56
CONECT   22   23   23   24
CONECT   24   25   57   58
CONECT   25   59
END

HMDB0000449
     RDKit          3D
5a-Tetrahydrocorticosterone
 59 62  0  0  0  0  0  0  0  0999 V2000
   -2.5933    0.2539   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601    0.3317   -0.0831 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3975    1.5607    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    1.5712   -0.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2474    1.9616   -1.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    0.2923    0.2070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0536   -0.8926   -0.3370 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7092   -2.1805   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1103   -2.1118   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8149   -1.0030    0.1229 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2804   -1.0705   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0338    0.0689    0.4978 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2316   -0.1313    1.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843    1.3831    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969    1.3952    0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1682    0.2953   -0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3154    0.5099   -1.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3266   -0.8553    0.3748 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2765   -1.9748    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5368   -1.3983    0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3489    0.1107    0.8370 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5923    0.7414    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522    1.4116   -0.6093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8094    0.5435    1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8657    1.2195    0.6228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -0.1780   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    1.2990   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5450   -0.2829   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    1.7359    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622    2.4852   -0.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299    2.3758    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    2.6296   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7536    0.1872    1.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -0.7823   -1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -2.9764   -0.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -2.4281    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -1.8738   -1.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933   -3.0863   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635   -1.2071    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555   -2.0054    0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466   -1.2008   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    0.0852    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570    0.1467    2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1366    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431    1.7293   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220    2.3637    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    1.3319    1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -0.0133   -2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    1.5970   -1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383    0.1401   -2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.6955    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5131   -2.2446   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994   -2.9108    0.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5435   -1.7325    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -1.7025    0.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    0.4592    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0897   -0.5227    1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6520    0.9109    2.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6227    2.1974    0.5662 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
  4  6  1  0
  6  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
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  6
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 18  2  1  0
 21  2  1  0
 16  6  1  0
 16 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  4 31  1  1
  5 32  1  0
  6 33  1  1
  7 34  1  6
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  1
 11 40  1  0
 11 41  1  0
 12 42  1  6
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 17 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  1
 19 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  1
 24 57  1  0
 24 58  1  0
 25 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3a,11b,21-Trihydroxy-5a-pregnan-20-one	HMDB
3a,5a-Tetrahydrocorticosterone	HMDB
5a-Pregnane-3a,11b,21-triol-20-one	HMDB
Allotetrahydrocorticosterone	HMDB
5Α-tetrahydrocorticosterone	HMDB
Tetrahydrocorticosterone	HMDB
Tetrahydrocorticosterone, (3alpha,5beta,11alpha)-isomer	HMDB
Tetrahydrocorticosterone, (3beta,5alpha,11beta)-isomer	HMDB
Tetrahydrocorticosterone, (3beta,5beta)-isomer	HMDB
Tetrahydrocorticosterone, (5alpha)-isomer	HMDB
3 beta,11 beta,21-Trihydroxy-5 alpha-pregnan-20-one	HMDB
AlloTHB	HMDB
Allopregnane-3 beta,11 beta,21-triol-20-one	HMDB
Tetrahydrocorticosterone, (3alpha,5alpha)-isomer	HMDB
5a-Tetrahydrocorticosterone	Generator

Chemical Formula

C₂₁H₃₄O₄

Average Molecular Weight

350.4923

Monoisotopic Molecular Weight

350.245709576

IUPAC Name

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

Traditional Name

allotetrahydrocorticosterone

CAS Registry Number

600-63-5

SMILES

[H][C@@]12CC[C@H](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/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,17-,19+,20-,21-/m0/s1

InChI Key

RHQQHZQUAMFINJ-NZTKVECHSA-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-alpha-hydroxysteroid
Cyclic alcohol
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Primary alcohol
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030142 )

Ontology

Physiological effect

Health effect

Endocrine system disorder

Thyroidal or parathyroidal disorder

Thyroid cancer (HMDB: HMDB0000449)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0000449)

Cellular substructure

Excreta

Biofluid or Excreta

Urine (PMID: 15560936)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0000449)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000449)

Source

Endogenous

Endogenous (HMDB: HMDB0000449)

Animal

Animal (HMDB: HMDB0000449)

Exogenous

Food

Food (HMDB: HMDB0000449)

Animal origin

Poultry

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Exogenous (HMDB: HMDB0000449)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000449)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000449)

Lipid metabolism pathway (HMDB: HMDB0000449)

Cellular process

Cell signaling (HMDB: HMDB0000449)

Biochemical process

Lipid transport (HMDB: HMDB0000449)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0000449)

Molecular messenger

Hormone (HMDB: HMDB0000449)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000449)

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	0.12 g/L	ALOGPS
logP	2.07	ALOGPS
logP	1.86	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-0.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.2 m³·mol⁻¹	ChemAxon
Polarizability	40.16 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]+	182.908	31661259
DarkChem	[M-H]-	179.354	31661259
AllCCS	[M+H]+	188.646	32859911
AllCCS	[M-H]-	190.575	32859911
DeepCCS	[M-2H]-	219.148	30932474
DeepCCS	[M+Na]+	193.336	30932474
AllCCS	[M+H]+	188.6	32859911
AllCCS	[M+H-H2O]+	186.1	32859911
AllCCS	[M+NH4]+	191.0	32859911
AllCCS	[M+Na]+	191.7	32859911
AllCCS	[M-H]-	190.6	32859911
AllCCS	[M+Na-2H]-	191.2	32859911
AllCCS	[M+HCOO]-	192.0	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.	5.06 minutes	32390414
Predicted by Siyang on May 30, 2022	12.0507 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	99.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2433.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	192.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	177.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	166.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	390.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	491.5 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	527.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	171.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	909.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	427.4 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	1424.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	279.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	393.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	326.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	242.1 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	116.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5a-Tetrahydrocorticosterone	[H][C@@]12CC[C@H](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	2505.9	Standard polar	33892256
5a-Tetrahydrocorticosterone	[H][C@@]12CC[C@H](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	3055.4	Standard non polar	33892256
5a-Tetrahydrocorticosterone	[H][C@@]12CC[C@H](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	3228.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5a-Tetrahydrocorticosterone,1TMS,isomer #1	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3123.7	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,1TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	3062.5	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,1TMS,isomer #3	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	3126.9	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,1TMS,isomer #4	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3094.7	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,1TMS,isomer #5	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	3070.6	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3021.3	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #2	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3103.3	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #3	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3119.8	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #4	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3101.8	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	3004.3	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #6	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3018.2	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #7	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	2983.2	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #8	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3106.9	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TMS,isomer #9	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	3045.2	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,3TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3001.9	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,3TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3017.5	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,3TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3034.4	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,3TMS,isomer #4	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3103.1	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,3TMS,isomer #5	C[C@]12C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3098.0	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,3TMS,isomer #6	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3000.3	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,3TMS,isomer #7	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	2965.8	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,4TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3014.0	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,4TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3183.9	Standard non polar	33892256
5a-Tetrahydrocorticosterone,4TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3346.4	Standard polar	33892256
5a-Tetrahydrocorticosterone,4TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3057.7	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,4TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3083.5	Standard non polar	33892256
5a-Tetrahydrocorticosterone,4TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@H]3[C@@H](CC[C@H]4C[C@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3401.1	Standard polar	33892256
5a-Tetrahydrocorticosterone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3416.3	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)[C@@H](C(=O)CO)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O)CC[C@]3(C)[C@@H]12	3315.1	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)C[C@H](O)[C@@H]32)C1	3378.7	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3382.5	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3319.3	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[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@]12C	3620.9	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[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@]12C	3520.1	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3652.6	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	3565.2	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(C)[C@@H](C(=O)CO)CC[C@H]2[C@@H]2CC[C@H]3C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	3460.8	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[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@]12C	3501.1	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[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@]12C	3423.5	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[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@]12C	3620.1	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[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@]12C	3524.3	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[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@]12C	3686.1	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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@]12C	3847.6	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[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@]12C	3771.0	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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@]12C	3690.8	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[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@]12C	3678.8	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[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@]12C	3663.3	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[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@]12C	3618.6	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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@]12C	3851.8	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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@]12C	3984.0	Standard non polar	33892256
5a-Tetrahydrocorticosterone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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@]12C	3664.3	Standard polar	33892256
5a-Tetrahydrocorticosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[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@]12C	3882.1	Semi standard non polar	33892256
5a-Tetrahydrocorticosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[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@]12C	3858.9	Standard non polar	33892256
5a-Tetrahydrocorticosterone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[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@]12C	3680.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-029l-1869000000-147d3437cb49ea8367e5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-1320980000-89fa02a6f1e4d7e7ad2c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5a-Tetrahydrocorticosterone GC-MS (TBDMS_1_2) - 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 - 5a-Tetrahydrocorticosterone 10V, Positive-QTOF	splash10-0fsi-0019000000-2ce8a1d8a808330e18b4	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 20V, Positive-QTOF	splash10-0159-0139000000-a4cda6b8bcdea2831bcf	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 40V, Positive-QTOF	splash10-0fmi-3193000000-db014e7d4698b3a36e45	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 10V, Negative-QTOF	splash10-0002-0009000000-3e16a41839d8563e1621	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 20V, Negative-QTOF	splash10-00ls-1029000000-7c2a3540a4b04ae75504	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 40V, Negative-QTOF	splash10-0adl-4094000000-a890b4c7a924b18538f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 10V, Negative-QTOF	splash10-0002-0009000000-ce9bde525139d21c8d92	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 20V, Negative-QTOF	splash10-00kb-0009000000-3c63ef8c1c108dd51eec	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 40V, Negative-QTOF	splash10-0hg2-1049000000-d6e8731409c9d6502763	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 10V, Positive-QTOF	splash10-0ue9-0009000000-0aa7b6bcf5326ebfd06d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 20V, Positive-QTOF	splash10-0g59-1946000000-70f8a3a83793bdccde86	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5a-Tetrahydrocorticosterone 40V, Positive-QTOF	splash10-014l-9360000000-b75838c5554768281848	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	0.092 +/- 0.017 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	15560936	details
Urine	Detected and Quantified	0.19 +/- 0.13 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	14643447	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.028 +/- 0.018 umol/mmol creatinine	Adult (>18 years old)	Both	Thyroid cancer	14643447	details

Associated Disorders and Diseases

Disease References

Thyroid cancer
Kim KM, Jung BH, Lho DS, Chung WY, Paeng KJ, Chung BC: Alteration of urinary profiles of endogenous steroids and polyunsaturated fatty acids in thyroid cancer. Cancer Lett. 2003 Dec 30;202(2):173-9. [PubMed:14643447 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022053

KNApSAcK ID

Not Available

Chemspider ID

91970

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5438

PubChem Compound

101790

PDB ID

Not Available

ChEBI ID

89328

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Harnik, M. Syntheses of steroid metabolites. III. Steroids (1963), 2(5), 485-98.

Material Safety Data Sheet (MSDS)

Not Available

General References

Lee SH, Nam SY, Chung BC: Altered profile of endogenous steroids in the urine of patients with prolactinoma. Clin Biochem. 1998 Oct;31(7):529-35. [PubMed:9812172 ]
Soro A, Ingram MC, Tonolo G, Glorioso N, Fraser R: Mildly raised corticosterone excretion rates in patients with essential hypertension. J Hum Hypertens. 1995 Jun;9(6):391-3. [PubMed:7473516 ]
Friel PN, Alexander T, Wright JV: Suppression of adrenal function by low-dose prednisone: assessment with 24-hour urinary steroid hormone profiles--a review of five cases. Altern Med Rev. 2006 Mar;11(1):40-6. [PubMed:16597193 ]

Showing metabocard for 5a-Tetrahydrocorticosterone (HMDB0000449)

MOL for HMDB0000449 (5a-Tetrahydrocorticosterone)

3D MOL for HMDB0000449 (5a-Tetrahydrocorticosterone)

3D SDF for HMDB0000449 (5a-Tetrahydrocorticosterone)

3D-SDF for HMDB0000449 (5a-Tetrahydrocorticosterone)

PDB for HMDB0000449 (5a-Tetrahydrocorticosterone)

3D PDB for HMDB0000449 (5a-Tetrahydrocorticosterone)

SMILES for HMDB0000449 (5a-Tetrahydrocorticosterone)

INCHI for HMDB0000449 (5a-Tetrahydrocorticosterone)

Structure for HMDB0000449 (5a-Tetrahydrocorticosterone)

3D Structure for HMDB0000449 (5a-Tetrahydrocorticosterone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra