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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2007-04-12 19:06:39 UTC

Update Date

2022-03-07 02:49:29 UTC

HMDB ID

HMDB0005972

Secondary Accession Numbers

HMDB05972

Metabolite Identification

Common Name

Tetrahydrodeoxycortisol

Description

Tetrahydrodeoxycortisol (THS) is a mineralocorticoid, the main urinary metabolite of 11-deoxycortisol. THS excretion is significantly associated with tetrahydroaldosterone excretion, total androgen excretion, and cortisol metabolites. Aldosterone synthesis is highly heritable and is affected by genotype at CYP11B1. Variation in the region of chromosome 8 including the genes steroid 11-beta-hydroxylase (CYP11B1) and aldosterone synthase (CYP11B2) influences mineralocorticoid and glucocorticoid metabolism; differences in 11-hydroxylation efficiency can have downstream effects on mineralocorticoid synthesis. Such effects may be of relevance to the development of low-renin essential hypertension. Genotype differences in CYP11B1 explains approximately 5% of the variance in urinary THS excretion in the population. Excretion of THS is heritable (19.4%) and the T-allele of the -344 C/T polymorphism of CYP11B2 is more strongly associated with higher THS levels than the C-allele. (PMID: 16984984 , 15522937 , 15272911 ).

Structure

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

 
  Mrv0541 02231220312D          
 
 29 32  0  0  1  0            999 V2000
   11.6924  -11.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924  -12.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4068  -12.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1212  -12.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1212  -11.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4068  -11.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357  -12.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501  -12.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501  -11.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8357  -11.0082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2646  -11.0082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2646  -10.1832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5501   -9.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357  -10.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6935  -11.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6935  -10.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9790   -9.7708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8373  -11.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2810  -11.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810  -10.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2810   -9.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9822   -8.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7708   -9.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7001   -8.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2408   -8.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4227   -8.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527  -12.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1194  -13.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1194  -10.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  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
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  6  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  6  0  0  0
  4 28  1  1  0  0  0
  5 29  1  1  0  0  0
M  END

HMDB0005972
     RDKit          3D
Tetrahydrodeoxycortisol
 59 62  0  0  0  0  0  0  0  0999 V2000
    2.2676   -1.4709    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.2009   -0.2363 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8000   -0.3300   -1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -0.6221   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    0.0747   -0.4176 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1916    0.5928   -0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    1.2198    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    0.9286    0.5144 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0031    2.2152    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    2.1144    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    0.7359    0.8310 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7023    0.1057   -0.4237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0282   -1.1601   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.9337   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -0.4156    0.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9536   -1.3946    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.9011    0.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1606    1.4067    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    0.9741    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    0.1219    0.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5109    0.9602   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940   -0.9554    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -1.7221    1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -1.1494   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688   -2.2463   -0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -1.4903    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -1.5674    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -2.3244   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -1.1300   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    0.6226   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.7323   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -0.3537   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -0.6535    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -0.0079   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.6282    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    2.0490   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    0.7069    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    2.3776   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    3.0470    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    2.9029    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    2.3845    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    0.1667    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    0.8195   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -1.9737   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.5116   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.2103   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -1.9314   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -1.4517    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -2.3977    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -1.0527    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    1.5455   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    0.9488    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283    2.5054    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2083    1.8546    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    0.4132    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922    0.5265   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716   -1.2447   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1295   -0.2449   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052   -2.9704   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
  8  2  1  0
 17 11  1  0
 12  2  1  0
 20 15  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  0
  4 32  1  0
  5 33  1  1
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  6
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
M  END

 
  Mrv0541 02231220312D          
 
 29 32  0  0  1  0            999 V2000
   11.6924  -11.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924  -12.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4068  -12.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1212  -12.2457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1212  -11.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4068  -11.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357  -12.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501  -12.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501  -11.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8357  -11.0082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2646  -11.0082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2646  -10.1832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5501   -9.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8357  -10.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6935  -11.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6935  -10.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9790   -9.7708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8373  -11.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2810  -11.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810  -10.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2810   -9.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9822   -8.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7708   -9.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7001   -8.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2408   -8.5137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4227   -8.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527  -12.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1194  -13.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1194  -10.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  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
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  6  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 17 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  6  0  0  0
  4 28  1  1  0  0  0
  5 29  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0005972

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1

> <INCHI_KEY>
UPTAPIKFKZGAGM-FAIYVORSSA-N

> <FORMULA>
C21H34O4

> <MOLECULAR_WEIGHT>
350.4923

> <EXACT_MASS>
350.245709576

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.06315863188481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.4222647649999987

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.9056514891839

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.591038360626111

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3569562217704467

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
96.00889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydro-s

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0005972
     RDKit          3D
Tetrahydrodeoxycortisol
 59 62  0  0  0  0  0  0  0  0999 V2000
    2.2676   -1.4709    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.2009   -0.2363 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8000   -0.3300   -1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -0.6221   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    0.0747   -0.4176 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1916    0.5928   -0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    1.2198    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    0.9286    0.5144 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0031    2.2152    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    2.1144    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    0.7359    0.8310 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7023    0.1057   -0.4237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0282   -1.1601   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.9337   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -0.4156    0.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9536   -1.3946    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.9011    0.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1606    1.4067    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    0.9741    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    0.1219    0.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5109    0.9602   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940   -0.9554    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -1.7221    1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -1.1494   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688   -2.2463   -0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -1.4903    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -1.5674    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -2.3244   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -1.1300   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    0.6226   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.7323   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -0.3537   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -0.6535    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -0.0079   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.6282    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    2.0490   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    0.7069    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    2.3776   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    3.0470    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    2.9029    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    2.3845    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    0.1667    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    0.8195   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -1.9737   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.5116   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.2103   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -1.9314   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -1.4517    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -2.3977    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -1.0527    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    1.5455   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    0.9488    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283    2.5054    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2083    1.8546    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    0.4132    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922    0.5265   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716   -1.2447   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1295   -0.2449   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052   -2.9704   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
  8  2  1  0
 17 11  1  0
 12  2  1  0
 20 15  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  0
  4 32  1  0
  5 33  1  1
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  6
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      21.826 -21.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.826 -22.859   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.159 -23.629   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.493 -22.859   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.493 -21.319   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.159 -20.549   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.827 -23.629   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.160 -22.859   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.160 -21.319   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.827 -20.549   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.494 -20.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.494 -19.009   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.160 -18.239   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.827 -19.009   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.161 -20.549   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.161 -19.009   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.827 -18.239   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      25.830 -22.089   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0      28.525 -22.089   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0      27.218 -19.779   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      28.525 -17.469   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      29.833 -16.699   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      31.305 -17.832   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      31.174 -15.932   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      28.449 -15.892   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      32.522 -16.718   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      20.445 -23.656   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0      24.490 -24.410   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      24.490 -19.734   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   27                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7   28                                             
CONECT    5    4    6   10   29                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   20                                             
CONECT   10    9    5   14   18                                             
CONECT   11    9   12   15   19                                             
CONECT   12   11   13   17   21                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   22   23                                             
CONECT   18   10                                                            
CONECT   19   11                                                            
CONECT   20    9                                                            
CONECT   21   12                                                            
CONECT   22   17   24   25                                                  
CONECT   23   17                                                            
CONECT   24   22   26                                                       
CONECT   25   22                                                            
CONECT   26   24                                                            
CONECT   27    2                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0005972
HETATM    1  C1  UNL     1       2.268  -1.471   0.568  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.167  -0.201  -0.236  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.800  -0.330  -1.597  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.278  -0.622  -1.527  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.982   0.075  -0.418  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.192   0.593  -0.939  1.00  0.00           O  
HETATM    7  C6  UNL     1       4.210   1.220   0.126  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.807   0.929   0.514  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.003   2.215   0.283  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.699   2.114   0.997  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.092   0.736   0.831  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.702   0.106  -0.424  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.028  -1.160  -0.814  1.00  0.00           C  
HETATM   14  C13 UNL     1      -1.500  -0.934  -0.995  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.068  -0.416   0.278  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.954  -1.395   1.423  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.358   0.901   0.590  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.161   1.407   1.733  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.594   0.974   1.398  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.480   0.122   0.145  1.00  0.00           C  
HETATM   21  O2  UNL     1      -3.511   0.960  -0.940  1.00  0.00           O  
HETATM   22  C20 UNL     1      -4.494  -0.955   0.106  1.00  0.00           C  
HETATM   23  O3  UNL     1      -4.497  -1.722   1.057  1.00  0.00           O  
HETATM   24  C21 UNL     1      -5.466  -1.149  -0.974  1.00  0.00           C  
HETATM   25  O4  UNL     1      -6.269  -2.246  -0.702  1.00  0.00           O  
HETATM   26  H1  UNL     1       1.469  -1.490   1.355  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.223  -1.567   1.119  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.173  -2.324  -0.142  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.339  -1.130  -2.194  1.00  0.00           H  
HETATM   30  H5  UNL     1       2.614   0.623  -2.134  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.444  -1.732  -1.409  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.705  -0.354  -2.515  1.00  0.00           H  
HETATM   33  H8  UNL     1       5.312  -0.654   0.371  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.554  -0.008  -1.639  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.749   1.628   1.016  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.254   2.049  -0.637  1.00  0.00           H  
HETATM   37  H12 UNL     1       2.710   0.707   1.604  1.00  0.00           H  
HETATM   38  H13 UNL     1       1.853   2.378  -0.797  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.591   3.047   0.725  1.00  0.00           H  
HETATM   40  H15 UNL     1       0.022   2.903   0.556  1.00  0.00           H  
HETATM   41  H16 UNL     1       0.774   2.384   2.075  1.00  0.00           H  
HETATM   42  H17 UNL     1       0.344   0.167   1.741  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.596   0.819  -1.253  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.094  -1.974  -0.072  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.385  -1.512  -1.757  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.724  -0.210  -1.799  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.960  -1.931  -1.195  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.897  -1.452   1.747  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.222  -2.398   1.034  1.00  0.00           H  
HETATM   50  H25 UNL     1      -2.589  -1.053   2.249  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.511   1.545  -0.288  1.00  0.00           H  
HETATM   52  H27 UNL     1      -1.844   0.949   2.711  1.00  0.00           H  
HETATM   53  H28 UNL     1      -2.128   2.505   1.837  1.00  0.00           H  
HETATM   54  H29 UNL     1      -4.208   1.855   1.195  1.00  0.00           H  
HETATM   55  H30 UNL     1      -4.043   0.413   2.228  1.00  0.00           H  
HETATM   56  H31 UNL     1      -3.692   0.526  -1.799  1.00  0.00           H  
HETATM   57  H32 UNL     1      -4.972  -1.245  -1.984  1.00  0.00           H  
HETATM   58  H33 UNL     1      -6.129  -0.245  -1.076  1.00  0.00           H  
HETATM   59  H34 UNL     1      -6.105  -2.970  -1.359  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    8   12
CONECT    3    4   29   30
CONECT    4    5   31   32
CONECT    5    6    7   33
CONECT    6   34
CONECT    7    8   35   36
CONECT    8    9   37
CONECT    9   10   38   39
CONECT   10   11   40   41
CONECT   11   12   17   42
CONECT   12   13   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   17   20
CONECT   16   48   49   50
CONECT   17   18   51
CONECT   18   19   52   53
CONECT   19   20   54   55
CONECT   20   21   22
CONECT   21   56
CONECT   22   23   23   24
CONECT   24   25   57   58
CONECT   25   59
END

HMDB0005972
     RDKit          3D
Tetrahydrodeoxycortisol
 59 62  0  0  0  0  0  0  0  0999 V2000
    2.2676   -1.4709    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -0.2009   -0.2363 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8000   -0.3300   -1.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2778   -0.6221   -1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9817    0.0747   -0.4176 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1916    0.5928   -0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    1.2198    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    0.9286    0.5144 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0031    2.2152    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    2.1144    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    0.7359    0.8310 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7023    0.1057   -0.4237 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0282   -1.1601   -0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.9337   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0681   -0.4156    0.2777 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9536   -1.3946    1.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577    0.9011    0.5902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1606    1.4067    1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5939    0.9741    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801    0.1219    0.1453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5109    0.9602   -0.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940   -0.9554    0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -1.7221    1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4657   -1.1494   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688   -2.2463   -0.7016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -1.4903    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2235   -1.5674    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1728   -2.3244   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389   -1.1300   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6137    0.6226   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -1.7323   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -0.3537   -2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -0.6535    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -0.0079   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7491    1.6282    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538    2.0490   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7100    0.7069    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8529    2.3776   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5908    3.0470    0.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217    2.9029    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    2.3845    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    0.1667    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5956    0.8195   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -1.9737   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -1.5116   -1.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -0.2103   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9597   -1.9314   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8975   -1.4517    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2216   -2.3977    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5891   -1.0527    2.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    1.5455   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    0.9488    2.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1283    2.5054    1.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2083    1.8546    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    0.4132    2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6922    0.5265   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9716   -1.2447   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1295   -0.2449   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1052   -2.9704   -1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
  8  2  1  0
 17 11  1  0
 12  2  1  0
 20 15  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  0
  4 32  1  0
  5 33  1  1
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  1
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  6
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 16 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  6
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 21 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Tetrahydro-11-deoxycortisol	Kegg
11-Deoxytetrahydrocortisol	HMDB
3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one	HMDB
5beta-Pregnane-3alpha,17alpha,21-triol-20-one	HMDB
tetrahydro-S	HMDB
Tetrahydrocortexolone	HMDB
5 beta-Pregnane-3alpha,17alpha,21-triol-20-one	MeSH, HMDB
tetrahydro Compound S	MeSH, HMDB
3 alpha, 17,21-Trihydroxy-5 beta-pregnan-20-one	MeSH, HMDB
tetrahydro-Reichstein's substance S	MeSH, HMDB
Trihydroxypregnanone	MeSH, HMDB
3alpha,5beta-THS	MeSH, HMDB

Chemical Formula

C₂₁H₃₄O₄

Average Molecular Weight

350.4923

Monoisotopic Molecular Weight

350.245709576

IUPAC Name

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

Traditional Name

tetrahydro-s

CAS Registry Number

68-60-0

SMILES

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

InChI Identifier

InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1

InChI Key

UPTAPIKFKZGAGM-FAIYVORSSA-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
3-alpha-hydroxysteroid
17-hydroxysteroid
Cyclic alcohol
Tertiary alcohol
Alpha-hydroxy ketone
Ketone
Secondary alcohol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

21-hydroxy steroid (CHEBI:34352 )
Glycine conjugates (LMST05030014 )

Ontology

Physiological effect

Health effect

Endocrine system disorder

Thyroidal or parathyroidal disorder

Thyroid cancer (HMDB: HMDB0005972)

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0005972)

Cellular substructure

Excreta

Biofluid or Excreta

Urine (PMID: 932595)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0005972)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0005972)

Source

Endogenous

Endogenous (HMDB: HMDB0005972)

Animal

Animal (HMDB: HMDB0005972)

Exogenous

Food

Food (HMDB: HMDB0005972)

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: HMDB0005972)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0005972)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0005972)

Lipid metabolism pathway (HMDB: HMDB0005972)

Cellular process

Cell signaling (HMDB: HMDB0005972)

Biochemical process

Lipid transport (HMDB: HMDB0005972)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0005972)

Molecular messenger

Hormone (HMDB: HMDB0005972)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0005972)

Pharmaceutical industry

Biomarker

11-beta-hydroxylase deficiency (MarkerDB: MDB00000477)

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	0.044 g/L	ALOGPS
logP	2.49	ALOGPS
logP	2.42	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.59	ChemAxon
pKa (Strongest Basic)	-1.4	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	96.01 m³·mol⁻¹	ChemAxon
Polarizability	40.06 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]+	183.197	31661259
DarkChem	[M-H]-	179.198	31661259
DeepCCS	[M-2H]-	219.775	30932474
DeepCCS	[M+Na]+	194.21	30932474
AllCCS	[M+H]+	188.8	32859911
AllCCS	[M+H-H2O]+	186.2	32859911
AllCCS	[M+NH4]+	191.2	32859911
AllCCS	[M+Na]+	191.9	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.	5.87 minutes	32390414
Predicted by Siyang on May 30, 2022	13.1549 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.15 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	80.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2475.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	222.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	186.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	471.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	583.5 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	581.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	135.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1024.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	441.1 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	1468.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	325.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	411.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	295.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	258.5 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	66.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Tetrahydrodeoxycortisol	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C	2393.2	Standard polar	33892256
Tetrahydrodeoxycortisol	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C	2920.4	Standard non polar	33892256
Tetrahydrodeoxycortisol	[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C	3057.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Tetrahydrodeoxycortisol,1TMS,isomer #1	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3121.7	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,1TMS,isomer #2	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3069.5	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,1TMS,isomer #3	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO	3087.0	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,1TMS,isomer #4	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	2993.6	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,2TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO	3123.4	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,2TMS,isomer #2	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3155.3	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,2TMS,isomer #3	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3066.3	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,2TMS,isomer #4	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO[Si](C)(C)C	3100.4	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,2TMS,isomer #5	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3032.8	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,2TMS,isomer #6	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO)O[Si](C)(C)C	3000.6	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,3TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3157.3	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,3TMS,isomer #2	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3068.3	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,3TMS,isomer #3	C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3137.0	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,3TMS,isomer #4	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3051.0	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,4TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3123.7	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,4TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3029.6	Standard non polar	33892256
Tetrahydrodeoxycortisol,4TMS,isomer #1	C[C@]12CC[C@@H](O[Si](C)(C)C)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3344.5	Standard polar	33892256
Tetrahydrodeoxycortisol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3383.3	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3369.9	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O)C(=O)CO)[C@@H]3CC[C@@H]2C1	3353.4	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,1TBDMS,isomer #4	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]3CC[C@@]21C	3270.4	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3697.4	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@]4(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]3CC[C@@H]2C1	3626.9	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3582.2	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,2TBDMS,isomer #4	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]3CC[C@@]21C	3629.0	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3538.7	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,2TBDMS,isomer #6	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]3CC[C@@]21C	3503.2	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3919.1	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	3899.0	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3806.2	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,3TBDMS,isomer #4	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]3CC[C@@]21C	3780.7	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	4101.7	Semi standard non polar	33892256
Tetrahydrodeoxycortisol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3826.1	Standard non polar	33892256
Tetrahydrodeoxycortisol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	3623.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Tetrahydrodeoxycortisol EI-B (Non-derivatized)	splash10-00vi-1691000000-505dadab0d513b5e6ab3	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Tetrahydrodeoxycortisol EI-B (Non-derivatized)	splash10-00vi-1691000000-505dadab0d513b5e6ab3	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydrodeoxycortisol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05v3-4398000000-6a2c90339fca7bd2d7f4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydrodeoxycortisol GC-MS (3 TMS) - 70eV, Positive	splash10-0udi-1014290000-45f9340b322c9f38f64a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tetrahydrodeoxycortisol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrodeoxycortisol 10V, Positive-QTOF	splash10-0f89-0029000000-2dafef0c1c57c19d1617	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrodeoxycortisol 20V, Positive-QTOF	splash10-00lu-0098000000-04fb94b06295b11c2c4b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrodeoxycortisol 40V, Positive-QTOF	splash10-00fs-0491000000-808f4214bb9c8457d0ca	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrodeoxycortisol 10V, Negative-QTOF	splash10-0002-0019000000-f2cfd2cd5c4f89708bc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrodeoxycortisol 20V, Negative-QTOF	splash10-05v4-3089000000-b615dbc2d0bb4012fa7a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrodeoxycortisol 40V, Negative-QTOF	splash10-0a4i-6093000000-32c633b5606b6e86a566	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrodeoxycortisol 10V, Negative-QTOF	splash10-00kb-0009000000-38d3f733587d36806d7a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrodeoxycortisol 20V, Negative-QTOF	splash10-0ldi-3029000000-63d6bbd371d07c340a6c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrodeoxycortisol 40V, Negative-QTOF	splash10-007c-0091000000-66ecef0bf396b725ea44	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrodeoxycortisol 10V, Positive-QTOF	splash10-0ue9-0009000000-de8ae4e2139ee50b1b49	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrodeoxycortisol 20V, Positive-QTOF	splash10-0002-0902000000-f8e993eaaffa04db0419	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetrahydrodeoxycortisol 40V, Positive-QTOF	splash10-0002-2920000000-a342bcadbf94f1bae402	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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 +/- 0.055 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	14643447	details
Urine	Detected and Quantified	0.000031 +/- 0.000093 umol/mmol creatinine	Adult (>18 years old)	Female	Normal	12707870	details
Urine	Detected and Quantified	<0.0333 umol/mmol creatinine	Not Specified	Both	Normal	8933406	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected and Quantified	0.011 +/- 0.0092 umol/mmol creatinine	Adult (>18 years old)	Female	Pregnant with an anencephalic foetus	932595	details
Urine	Detected and Quantified	0.036 +/- 0.024 umol/mmol creatinine	Adult (>18 years old)	Both	Pregnant with a normal foetus	932595	details
Urine	Detected and Quantified	0.022 +/- 0.014 umol/mmol creatinine	Adult (>18 years old)	Female	Thyroid cancer	14643447	details
Urine	Detected and Quantified	0.000072 +/- 0.0001 umol/mmol creatinine	Adult (>18 years old)	Female	Stress urinary incontinence	12707870	details
Urine	Detected and Quantified	0.713-1.580 umol/mmol creatinine	Newborn (0-30 days old)	Female	11-beta-hydroxylase deficiency	8933406	details
Urine	Detected and Quantified	0.360-0.960 umol/mmol creatinine	Children (1-13 years old)	Both	11-beta-hydroxylase deficiency	8933406	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 ]
11-beta-Hydroxylase deficiency
Burren CP, Montalto J, Yong AB, Batch JA: CYP11 beta 1 (11-beta-hydroxylase) deficiency in congenital adrenal hyperplasia. J Paediatr Child Health. 1996 Oct;32(5):433-8. [PubMed:8933406 ]

Associated OMIM IDs

202010 (11-beta-Hydroxylase deficiency)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023794

KNApSAcK ID

Not Available

Chemspider ID

58998

KEGG Compound ID

C14594

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65555

PDB ID

Not Available

ChEBI ID

34352

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000477

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Keavney B, Mayosi B, Gaukrodger N, Imrie H, Baker M, Fraser R, Ingram M, Watkins H, Farrall M, Davies E, Connell J: Genetic variation at the locus encompassing 11-beta hydroxylase and aldosterone synthase accounts for heritability in cortisol precursor (11-deoxycortisol) urinary metabolite excretion. J Clin Endocrinol Metab. 2005 Feb;90(2):1072-7. Epub 2004 Nov 2. [PubMed:15522937 ]
Imrie H, Freel M, Mayosi BM, Davies E, Fraser R, Ingram M, Cordell HJ, Farrall M, Avery PJ, Watkins H, Keavney B, Connell JM: Association between aldosterone production and variation in the 11beta-hydroxylase (CYP11B1) gene. J Clin Endocrinol Metab. 2006 Dec;91(12):5051-6. Epub 2006 Sep 19. [PubMed:16984984 ]
Kennon B, Ingram MC, Friel EC, Anderson NH, MacKenzie SM, Davies E, Shakerdi L, Wallace AM, Fraser R, Connell JM: Aldosterone synthase gene variation and adrenocortical response to sodium status, angiotensin II and ACTH in normal male subjects. Clin Endocrinol (Oxf). 2004 Aug;61(2):174-81. [PubMed:15272911 ]

Showing metabocard for Tetrahydrodeoxycortisol (HMDB0005972)

MOL for HMDB0005972 (Tetrahydrodeoxycortisol)

3D MOL for HMDB0005972 (Tetrahydrodeoxycortisol)

3D SDF for HMDB0005972 (Tetrahydrodeoxycortisol)

3D-SDF for HMDB0005972 (Tetrahydrodeoxycortisol)

PDB for HMDB0005972 (Tetrahydrodeoxycortisol)

3D PDB for HMDB0005972 (Tetrahydrodeoxycortisol)

SMILES for HMDB0005972 (Tetrahydrodeoxycortisol)

INCHI for HMDB0005972 (Tetrahydrodeoxycortisol)

Structure for HMDB0005972 (Tetrahydrodeoxycortisol)

3D Structure for HMDB0005972 (Tetrahydrodeoxycortisol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra