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enzymes (1) Show 1 protein

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-10-13 04:31:43 UTC

HMDB ID

HMDB0000903

Secondary Accession Numbers

HMDB00903

Metabolite Identification

Common Name

Tetrahydrocortisone

Description

Cortisol is a corticosteroid hormone that is involved in the response to stress; it increases blood pressure and blood sugar levels and suppresses the immune system. Synthetic cortisol, also known as hydrocortisone, is used as a drug mainly to fight allergies and inflammation. -- Wikipedia ; As an oral or injectable drug, cortisol is also known as hydrocortisone. It is used as an immunosuppressive drug, given by injection in the treatment of severe allergic reactions such as anaphylaxis and angioedema, in place of prednisolone in patients who need steroid treatment but cannot take oral medication, and peri-operatively in patients on long-term steroid treatment to prevent an Addisonian crisis. -- Wikipedia .

Structure

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

Tetrahydrofuran.mol
  Mrv1652305271900302D          

 30 33  0  0  0  0            999 V2000
   -2.3857   -1.5496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3857   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -1.5496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2423   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -0.7246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1866   -0.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9712   -0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    0.7678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7137    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    0.5129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866    1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -0.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9568   -0.7246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9568    0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -1.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    2.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    0.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    2.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -2.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -1.1371    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
  1 22  1  1  0  0  0
 12 23  1  6  0  0  0
 14 24  1  0  0  0  0
 18 25  2  0  0  0  0
 13 26  2  0  0  0  0
  5 27  1  6  0  0  0
 19 28  1  6  0  0  0
  8 29  1  1  0  0  0
  9 30  1  6  0  0  0
M  END

HMDB0000903
     RDKit          3D
Tetrahydrocortisone
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.1947   -1.5861    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -0.2687   -0.5686 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7899   -0.3768   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -0.4539   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    0.2070   -0.7299 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1903   -0.4495   -0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    0.1982    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.7533    0.2896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1338    1.2014    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    0.6292    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -0.0724    0.7283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7037    0.2563   -0.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1238   -0.1386   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -0.7897   -2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    0.2842   -1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.2366   -0.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1276   -1.7463   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    0.2841    0.7314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1540   -0.2923    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981   -0.1603    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    0.2787   -0.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4553    1.6601   -0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -0.2387   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847   -1.4159   -1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    0.7211   -1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    2.0443   -1.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -2.3376   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -1.4102    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -2.0127   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.4388   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -1.3298   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.0346   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -1.5105   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    1.2598   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   -0.1391    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.7475    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    0.9687    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    1.6114   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    0.9961    2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.3332    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    1.4647    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -0.0628    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -1.1642    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    1.3921   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -0.1994   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.3798   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -2.2105   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -2.1897    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -2.0700   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    1.3890    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    0.1947    2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   -1.3943    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796    0.6031    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -1.1124    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    2.0463    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752    0.4969   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4942    0.5581   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820    2.4314   -0.6327 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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 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  1
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  1
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

Tetrahydrofuran.mol
  Mrv1652305271900302D          

 30 33  0  0  0  0            999 V2000
   -2.3857   -1.5496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3857   -0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -0.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -1.5496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2423   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -0.7246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1866   -0.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9712   -0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4562    0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9712    0.7678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7137    1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    2.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    0.5129    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1866    1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423    0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -0.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9568   -0.7246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9568    0.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -1.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189    1.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    2.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    0.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    2.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -2.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2423   -1.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866   -1.1371    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
  1 22  1  1  0  0  0
 12 23  1  6  0  0  0
 14 24  1  0  0  0  0
 18 25  2  0  0  0  0
 13 26  2  0  0  0  0
  5 27  1  6  0  0  0
 19 28  1  6  0  0  0
  8 29  1  1  0  0  0
  9 30  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000903

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
SYGWGHVTLUBCEM-SDYDLROXSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.4758

> <EXACT_MASS>
364.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.47223298033221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.4990142216666678

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.904492965642536

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.576202868308023

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569620405321663

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
96.67619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000903
     RDKit          3D
Tetrahydrocortisone
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.1947   -1.5861    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -0.2687   -0.5686 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7899   -0.3768   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -0.4539   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    0.2070   -0.7299 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1903   -0.4495   -0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    0.1982    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.7533    0.2896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1338    1.2014    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    0.6292    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -0.0724    0.7283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7037    0.2563   -0.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1238   -0.1386   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -0.7897   -2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    0.2842   -1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.2366   -0.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1276   -1.7463   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    0.2841    0.7314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1540   -0.2923    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981   -0.1603    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    0.2787   -0.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4553    1.6601   -0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -0.2387   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847   -1.4159   -1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    0.7211   -1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    2.0443   -1.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -2.3376   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -1.4102    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -2.0127   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.4388   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -1.3298   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.0346   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -1.5105   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    1.2598   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   -0.1391    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.7475    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    0.9687    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    1.6114   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    0.9961    2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.3332    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    1.4647    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -0.0628    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -1.1642    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    1.3921   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -0.1994   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.3798   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -2.2105   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -2.1897    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -2.0700   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    1.3890    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    0.1947    2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   -1.3943    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796    0.6031    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -1.1124    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    2.0463    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752    0.4969   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4942    0.5581   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820    2.4314   -0.6327 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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 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  1
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  1
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Tetrahydrofuran.mol                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -4.453  -2.893   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.453  -1.353   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.120  -0.583   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.120  -3.663   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.786  -2.893   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.452  -3.663   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.881  -2.893   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.881  -1.353   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.215  -0.583   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.680  -1.059   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.585   0.187   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.680   1.433   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.199   3.389   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.299   4.433   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.215   0.957   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.215   2.497   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.881   1.727   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.452   0.957   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.452  -0.583   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.786  -1.353   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.786   0.187   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.787  -3.663   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.075   2.084   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       5.787   4.034   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.786   1.727   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       1.711   3.787   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0      -1.786  -4.433   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.452  -2.123   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.881   0.187   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.215  -2.123   0.000  0.00  0.00           H+0
CONECT    1    2    4   22                                                  
CONECT    2    1    3                                                       
CONECT    3    2   20                                                       
CONECT    4    1    5                                                       
CONECT    5    4    6   20   27                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   19   29                                             
CONECT    9    8   10   15   30                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15   23                                             
CONECT   13   12   14   26                                                  
CONECT   14   13   24                                                       
CONECT   15   12    9   16   17                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   25                                                  
CONECT   19   18    8   20   28                                             
CONECT   20   19    3    5   21                                             
CONECT   21   20                                                            
CONECT   22    1                                                            
CONECT   23   12                                                            
CONECT   24   14                                                            
CONECT   25   18                                                            
CONECT   26   13                                                            
CONECT   27    5                                                            
CONECT   28   19                                                            
CONECT   29    8                                                            
CONECT   30    9                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0000903
HETATM    1  C1  UNL     1       2.195  -1.586   0.177  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.102  -0.269  -0.569  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.790  -0.377  -1.879  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.267  -0.454  -1.841  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.979   0.207  -0.730  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.190  -0.450  -0.511  1.00  0.00           O  
HETATM    7  C6  UNL     1       4.226   0.198   0.577  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.844   0.753   0.290  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.134   1.201   1.497  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.819   0.629   1.804  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.094  -0.072   0.728  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.704   0.256  -0.628  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.124  -0.139  -1.746  1.00  0.00           C  
HETATM   14  O2  UNL     1       0.283  -0.790  -2.665  1.00  0.00           O  
HETATM   15  C13 UNL     1      -1.550   0.284  -1.753  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.126  -0.237  -0.462  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.128  -1.746  -0.529  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.351   0.284   0.731  1.00  0.00           C  
HETATM   19  C17 UNL     1      -2.154  -0.292   1.847  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.598  -0.160   1.345  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.480   0.279  -0.122  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.455   1.660  -0.108  1.00  0.00           O  
HETATM   23  C20 UNL     1      -4.569  -0.239  -0.942  1.00  0.00           C  
HETATM   24  O4  UNL     1      -4.785  -1.416  -1.101  1.00  0.00           O  
HETATM   25  C21 UNL     1      -5.476   0.721  -1.630  1.00  0.00           C  
HETATM   26  O5  UNL     1      -5.156   2.044  -1.393  1.00  0.00           O  
HETATM   27  H1  UNL     1       1.471  -2.338  -0.178  1.00  0.00           H  
HETATM   28  H2  UNL     1       2.209  -1.410   1.253  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.202  -2.013  -0.107  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.418   0.439  -2.546  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.455  -1.330  -2.405  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.636   0.035  -2.795  1.00  0.00           H  
HETATM   33  H7  UNL     1       4.638  -1.511  -1.952  1.00  0.00           H  
HETATM   34  H8  UNL     1       5.227   1.260  -0.967  1.00  0.00           H  
HETATM   35  H9  UNL     1       6.609  -0.139   0.323  1.00  0.00           H  
HETATM   36  H10 UNL     1       4.233  -0.747   1.110  1.00  0.00           H  
HETATM   37  H11 UNL     1       4.727   0.969   1.230  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.032   1.611  -0.426  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.816   0.996   2.379  1.00  0.00           H  
HETATM   40  H14 UNL     1       2.102   2.333   1.484  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.155   1.465   2.186  1.00  0.00           H  
HETATM   42  H16 UNL     1       0.857  -0.063   2.700  1.00  0.00           H  
HETATM   43  H17 UNL     1       0.176  -1.164   0.860  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.740   1.392  -0.640  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.115  -0.199  -2.576  1.00  0.00           H  
HETATM   46  H20 UNL     1      -1.626   1.380  -1.748  1.00  0.00           H  
HETATM   47  H21 UNL     1      -1.189  -2.210  -0.235  1.00  0.00           H  
HETATM   48  H22 UNL     1      -2.930  -2.190   0.093  1.00  0.00           H  
HETATM   49  H23 UNL     1      -2.331  -2.070  -1.581  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.508   1.389   0.743  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.015   0.195   2.812  1.00  0.00           H  
HETATM   52  H26 UNL     1      -1.955  -1.394   1.882  1.00  0.00           H  
HETATM   53  H27 UNL     1      -4.080   0.603   1.956  1.00  0.00           H  
HETATM   54  H28 UNL     1      -4.142  -1.112   1.409  1.00  0.00           H  
HETATM   55  H29 UNL     1      -3.735   2.046   0.766  1.00  0.00           H  
HETATM   56  H30 UNL     1      -5.575   0.497  -2.712  1.00  0.00           H  
HETATM   57  H31 UNL     1      -6.494   0.558  -1.177  1.00  0.00           H  
HETATM   58  H32 UNL     1      -5.682   2.431  -0.633  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   14   15
CONECT   15   16   45   46
CONECT   16   17   18   21
CONECT   17   47   48   49
CONECT   18   19   50
CONECT   19   20   51   52
CONECT   20   21   53   54
CONECT   21   22   23
CONECT   22   55
CONECT   23   24   24   25
CONECT   25   26   56   57
CONECT   26   58
END

HMDB0000903
     RDKit          3D
Tetrahydrocortisone
 58 61  0  0  0  0  0  0  0  0999 V2000
    2.1947   -1.5861    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023   -0.2687   -0.5686 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7899   -0.3768   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -0.4539   -1.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    0.2070   -0.7299 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1903   -0.4495   -0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    0.1982    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440    0.7533    0.2896 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1338    1.2014    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    0.6292    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -0.0724    0.7283 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7037    0.2563   -0.6284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1238   -0.1386   -1.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -0.7897   -2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    0.2842   -1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.2366   -0.4620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1276   -1.7463   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    0.2841    0.7314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1540   -0.2923    1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981   -0.1603    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    0.2787   -0.1218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4553    1.6601   -0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5690   -0.2387   -0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847   -1.4159   -1.1011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    0.7211   -1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565    2.0443   -1.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705   -2.3376   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2094   -1.4102    1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2022   -2.0127   -0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.4388   -2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -1.3298   -2.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.0346   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -1.5105   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    1.2598   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088   -0.1391    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326   -0.7475    1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    0.9687    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    1.6114   -0.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    0.9961    2.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.3332    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1554    1.4647    2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -0.0628    2.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -1.1642    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396    1.3921   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -0.1994   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.3798   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -2.2105   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9302   -2.1897    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -2.0700   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082    1.3890    0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154    0.1947    2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9551   -1.3943    1.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796    0.6031    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1423   -1.1124    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354    2.0463    0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5752    0.4969   -2.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4942    0.5581   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6820    2.4314   -0.6327 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  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  1
 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  1
 15 45  1  0
 15 46  1  0
 17 47  1  0
 17 48  1  0
 17 49  1  0
 18 50  1  1
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 22 55  1  0
 25 56  1  0
 25 57  1  0
 26 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3a,5b)-3,17,21-Trihydroxy-pregnane-11,20-dione	HMDB
3,17-Dihydroxy-17-hydroxyacetyl-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-11-one	HMDB
3a,17,21-Trihydroxy-5a-pregnane-11,20-dione	HMDB
3a,17,21-Trihydroxy-5b-pregnane-11,20-dione	HMDB
3alpha,17,21-Trihydroxy-5beta-pregnane-11,20-dione	HMDB
3alpha,17,21-Trihydroxypregnane-11,20-dione	HMDB
3b,17,21-Trihydroxy-5a-pregnane-11,20-dione	HMDB
5a-Pregnan-3b,17a,21-triol-11,20-dion	HMDB
Ba 2681	HMDB
Tetrahydro e	HMDB
Tetrahydro-cortisone	HMDB
Tetrahydrocompound e	HMDB
Tetrahydrocortison	HMDB
Urocortisone	HMDB

Chemical Formula

C₂₁H₃₂O₅

Average Molecular Weight

364.4758

Monoisotopic Molecular Weight

364.224974134

IUPAC Name

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

Traditional Name

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

CAS Registry Number

53-05-4

SMILES

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

InChI Identifier

InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14-,15-,18+,19-,20-,21-/m0/s1

InChI Key

SYGWGHVTLUBCEM-SDYDLROXSA-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
11-oxosteroid
Oxosteroid
3-beta-hydroxysteroid
17-hydroxysteroid
Cyclic alcohol
Tertiary 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

Not Available

Ontology

Disposition

Biological location

Excreta

Cellular substructure

Macromolecular complex

Blood

Extracellular

Ingestion

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Steroidogenesis

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	190 °C	Not Available
Boiling Point	239.40 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	203.2 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.176 (est)	The Good Scents Company Information System

Experimental Spectral Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	10^(2.04) g/L	ALOGPS
logP	10^(1.5) g/L	ChemAxon
logS	10^(-3.3) g/L	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	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	96.68 m³·mol⁻¹	ChemAxon
Polarizability	40.47 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 Spectral Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	186.429	31661259
DarkChem	[M-H]-	183.235	31661259
AllCCS	[M+H]+	189.282	32859911
AllCCS	[M-H]-	192.984	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetrahydrocortisone,1TMS,#1	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3299.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,1TMS,#2	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3253.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,1TMS,#3	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3255.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,1TMS,#4	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3092.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,1TMS,#5	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3207.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,1TMS,#6	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3129.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TMS,#1	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3248.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TMS,#2	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3304.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TMS,#3	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3073.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TMS,#4	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3104.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TMS,#5	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3235.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TMS,#6	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3229.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TMS,#7	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3069.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TMS,#8	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3071.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TMS,#9	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3208.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TMS,#10	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3061.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TMS,#11	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3054.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TMS,#12	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3173.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TMS,#13	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	2988.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TMS,#14	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3022.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#1	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3266.8	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#2	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3077.8	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#3	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3068.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#4	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3195.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#5	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1C2=C(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	3082.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#6	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(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	3102.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#7	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=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	3243.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#8	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1C2=C(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	3005.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#9	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(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	3033.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#10	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3039.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#11	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3034.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#12	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3174.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#13	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1C2=C(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	2972.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#14	C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(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	3004.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#15	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1C2=C(O[Si](C)(C)C)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	2973.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TMS,#16	C[C@]12CC[C@H](O[Si](C)(C)C)C[C@@H]1CC[C@@H]1[C@@H]2C(O[Si](C)(C)C)=C[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	2971.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,1TBDMS,#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]3C(=O)C[C@@]21C	3536.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,1TBDMS,#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]3C(=O)C[C@@]21C	3537.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,1TBDMS,#3	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@]2(O)C(=O)CO)C1	3497.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,1TBDMS,#4	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@H]3C[C@@H](O)CC[C@]23C)[C@@H]2CC[C@](O)(C(=O)CO)[C@@]2(C)C1	3341.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,1TBDMS,#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]3C(=O)C[C@@]21C	3450.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,1TBDMS,#6	CC(C)(C)[Si](C)(C)OC1=C[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	3369.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TBDMS,#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]3C(=O)C[C@@]21C	3799.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TBDMS,#2	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)[C@H]3CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)C1	3717.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TBDMS,#3	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@H]3C[C@@H](O)CC[C@]23C)[C@@H]2CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)[C@@]2(C)C1	3530.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TBDMS,#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]3C(=O)C[C@@]21C	3712.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TBDMS,#5	CC(C)(C)[Si](C)(C)OC1=C[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	3565.8	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TBDMS,#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[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3722.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TBDMS,#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)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3529.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TBDMS,#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)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	3676.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TBDMS,#9	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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3551.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TBDMS,#10	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)[C@@H]2CC[C@](O)(C(=O)CO)[C@@]2(C)C1	3514.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TBDMS,#11	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)C(=O)CO)[C@@H]2CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	3505.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TBDMS,#12	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]3C(=O)C[C@@]21C	3647.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TBDMS,#13	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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3444.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,2TBDMS,#14	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@@H]12	3466.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#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]3C(=O)C[C@@]21C	3991.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3748.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#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]3C(=O)C[C@@]21C	3943.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#4	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3785.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#5	CC(C)(C)[Si](C)(C)OC1=C2[C@@H](CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]23C)[C@@H]2CC[C@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)[C@@]2(C)C1	3725.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#6	CC(C)(C)[Si](C)(C)OC1=C[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[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	3715.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#7	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]3C(=O)C[C@@]21C	3900.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#8	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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3678.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#9	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@@H]12	3706.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#10	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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3726.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#11	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]3C(=O)C[C@@]21C	3856.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#12	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]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3695.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#13	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3634.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@]21C	3670.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#15	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)C3=C(O[Si](C)(C)C(C)(C)C)C[C@@]21C	3652.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
Tetrahydrocortisone,3TBDMS,#16	CC(C)(C)[Si](C)(C)OC1=C[C@@]2(C)[C@@H](CC[C@]2(O)C(=CO)O[Si](C)(C)C(C)(C)C)[C@@H]2CC[C@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@@H]12	3632.3	Semi standard non polar	https://arxiv.org/abs/1905.12712

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydrocortisone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0bua-3329000000-2fc8cde1a6f7cbf833e0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydrocortisone GC-MS (3 TMS) - 70eV, Positive	splash10-014i-1402490000-42e5bdb758e6ab7df7db	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydrocortisone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydrocortisone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetrahydrocortisone Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-002b-0019000000-d250ba5babf82eddad0e	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetrahydrocortisone Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-002b-1960000000-f9b927b045d86760eeb6	2012-07-24	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Tetrahydrocortisone Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0a4l-4900000000-2464c3721a88f6a054fc	2012-07-24	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrocortisone 10V, Positive-QTOF	splash10-00kb-0009000000-9c872091c11d421f014c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrocortisone 20V, Positive-QTOF	splash10-00p1-0049000000-af1ad9a1ea8db1d650d4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrocortisone 40V, Positive-QTOF	splash10-052s-1192000000-21755048697813c79a2b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrocortisone 10V, Negative-QTOF	splash10-03di-0009000000-784e6ec242f4642ea5b8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrocortisone 20V, Negative-QTOF	splash10-0bta-2029000000-9f2c95a66681e65408bb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrocortisone 40V, Negative-QTOF	splash10-0a4i-9076000000-8477ed7e9c8d0c2c4587	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrocortisone 10V, Negative-QTOF	splash10-03di-0009000000-ff01cf842eca94c822cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrocortisone 20V, Negative-QTOF	splash10-0159-1019000000-c7d6aa4cd8a49fe9f1f5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrocortisone 40V, Negative-QTOF	splash10-0udi-2059000000-d99165eb37d6b524d3cb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrocortisone 10V, Positive-QTOF	splash10-00mk-0009000000-a2a3efef8833bc2ae58c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrocortisone 20V, Positive-QTOF	splash10-00kb-0901000000-ed28984735cfd01a3dae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrocortisone 40V, Positive-QTOF	splash10-0295-8790000000-3224d1d7d418505226c6	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CD₃OD, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

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

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Urine	Detected and Quantified	0.40 +/- 0.44 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	18545203	details
Urine	Detected and Quantified	0.41 (0.38-0.49) umol/mmol creatinine	Adult (>18 years old)	Male	Normal	11085621	details
Urine	Detected and Quantified	0.32 +/- 0.37 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	18545203	details
Urine	Detected and Quantified	0.51 +/- 0.067 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	15560936	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.023 +/- 0.009 uM	Adult (>18 years old)	Both	Anorexia nervosa	2165347	details
Urine	Detected and Quantified	0.40 +/- 0.052 umol/mmol creatinine	Adult (>18 years old)	Female	Eating disorder	15560936	details
Urine	Detected and Quantified	1.5 +/- 0.53 umol/mmol creatinine	Adult (>18 years old)	Female	Eating disorder	15560936	details

Associated Disorders and Diseases

Disease References

Anorexia nervosa
Vierhapper H, Kiss A, Nowotny P, Wiesnagrotzki S, Monder C, Waldhausl W: Metabolism of cortisol in anorexia nervosa. Acta Endocrinol (Copenh). 1990 Jun;122(6):753-8. [PubMed:2165347 ]

Associated OMIM IDs

606788 (Anorexia nervosa)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022310

KNApSAcK ID

Not Available

Chemspider ID

16735652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tetrahydrocortisone

METLIN ID

1915

PubChem Compound

12444617

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1102021

References

Synthesis Reference

Baggett, Billy; Kinsella, Ralph A., Jr.; Doisy, Edward A. Hydrolysis of conjugates of urinary corticoids with b-glucuronidase. II. The isolation and determination of tetrahydrocortisone. Journal of Biological Chemistry (1953), 203 1013-22.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Mune T, White PC: Apparent mineralocorticoid excess: genotype is correlated with biochemical phenotype. Hypertension. 1996 Jun;27(6):1193-9. [PubMed:8641723 ]
Weykamp CW, Penders TJ, Schmidt NA, Borburgh AJ, van de Calseyde JF, Wolthers BJ: Steroid profile for urine: reference values. Clin Chem. 1989 Dec;35(12):2281-4. [PubMed:2591044 ]
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Enzymes

Enzyme Details

1. Aldo-keto reductase family 1 member C4

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

Reactions

Tetrahydrocortisone + NAD → 17a,21-Dihydroxy-5b-pregnane-3,11,20-trione + NADH + Hydrogen Ion	details
17a,21-Dihydroxy-5b-pregnane-3,11,20-trione + Hydrogen Ion + NADPH → Tetrahydrocortisone + NADP	details

Showing metabocard for Tetrahydrocortisone (HMDB0000903)

MOL for HMDB0000903 (Tetrahydrocortisone)

3D MOL for HMDB0000903 (Tetrahydrocortisone)

3D SDF for HMDB0000903 (Tetrahydrocortisone)

3D-SDF for HMDB0000903 (Tetrahydrocortisone)

PDB for HMDB0000903 (Tetrahydrocortisone)

3D PDB for HMDB0000903 (Tetrahydrocortisone)

SMILES for HMDB0000903 (Tetrahydrocortisone)

INCHI for HMDB0000903 (Tetrahydrocortisone)

Structure for HMDB0000903 (Tetrahydrocortisone)

3D Structure for HMDB0000903 (Tetrahydrocortisone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Reactions