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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2022-03-07 02:49:02 UTC

HMDB ID

HMDB0000418

Secondary Accession Numbers

HMDB00418

Metabolite Identification

Common Name

18-Hydroxycortisol

Description

18-Hydroxycortisol is a derivative of cortIsolated It may be synthesized by zona fasciculata 11-beta hydroxylase in normal human adrenal cortex. (PMID 15356073 ; 1751390) Overproduction of 18-hydroxycortisol is an aid in the detection of Glucocorticoid-remediable aldosteronism which is an inherited form of mineralocorticoid excess associated with moderate overproduction of aldosterone, in which biochemical and clinical remission is dramatically induced by small amounts of glucocorticoids.(PMID: 1879399 ).

Structure

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

18-Hydroxycortisol.mol
  Mrv0541 02231218312D          

 30 33  0  0  0  0            999 V2000
   -2.5958   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -0.8908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9766   -0.4783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7612   -0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    0.6017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7704    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    0.3467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8054    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    0.3467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1668    0.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -0.4783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1668   -0.8908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1668   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    1.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -1.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -0.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -1.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  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  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  1  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 20 27  1  0  0  0  0
 24 28  1  6  0  0  0
  9 29  1  1  0  0  0
 10 30  1  6  0  0  0
M  END

HMDB0000418
     RDKit          3D
18-Hydroxycortisol
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.6424   -1.2863   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -0.1781    0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1926   -0.5348    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -0.8375    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721   -0.1139   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154   -0.4705   -0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337    1.0560   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    1.0247   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    2.2388   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    2.3734   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    1.0193   -0.5191 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0705    1.0326   -0.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9738    2.0575   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.4828   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -0.0254   -0.0979 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0793   -0.6455   -0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -0.3251    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -0.0181    2.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.0565    1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745   -1.3508    0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -0.2473   -0.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7611   -0.3125   -2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -1.4894   -2.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -1.4001   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332   -1.1356    0.7903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0545   -2.2832    0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.0622    0.4788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1230   -2.1859   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -0.9885   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -1.5366   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -1.3697    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    0.3744    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436   -0.4715    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -1.9260    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637    1.9412   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    3.1586   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    2.1272   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    3.1014   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    2.6470    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    0.7342   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    1.1146    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    2.3185   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    3.0084   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    1.9589    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869    1.6893   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572   -1.6277   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.9707    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -0.4233    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714   -0.6814    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    0.5182   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -0.2734   -2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -2.2244   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -2.1206   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -1.9891    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -1.1773    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -3.0554    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    0.6929    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  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  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  6
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  8  2  1  0
 27 11  1  0
 27  2  1  0
 21 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  6
 12 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  1
 26 56  1  0
 27 57  1  1
M  END

18-Hydroxycortisol.mol
  Mrv0541 02231218312D          

 30 33  0  0  0  0            999 V2000
   -2.5958   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -1.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -0.8908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9766   -0.4783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7612   -0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7612    0.6017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7704    1.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4727    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    0.9503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    0.3467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8054    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621    0.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523    0.3467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1668    0.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -0.4783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1668   -0.8908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1668   -0.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0662    1.6705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4523   -1.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2621   -0.0658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -1.3033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  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  0  0  0  0
 13 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  1  0  0  0
 13 19  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  4 25  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  1  0  0  0
 20 27  1  0  0  0  0
 24 28  1  6  0  0  0
  9 29  1  1  0  0  0
 10 30  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000418

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@@](O)(C(=O)CO)[C@@]1(CO)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,14-16,18,22-23,25,27H,2-7,9-11H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m0/s1

> <INCHI_KEY>
HESFZGWRDUVOMS-FJNAKSJRSA-N

> <FORMULA>
C21H30O6

> <MOLECULAR_WEIGHT>
378.4593

> <EXACT_MASS>
378.204238692

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12249478863866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-0.005604722000000263

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.820640048346302

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.506342030933428

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8021393024986025

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
99.1747

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
18-hydroxycortisol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000418
     RDKit          3D
18-Hydroxycortisol
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.6424   -1.2863   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -0.1781    0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1926   -0.5348    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -0.8375    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721   -0.1139   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154   -0.4705   -0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337    1.0560   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    1.0247   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    2.2388   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    2.3734   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    1.0193   -0.5191 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0705    1.0326   -0.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9738    2.0575   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.4828   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -0.0254   -0.0979 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0793   -0.6455   -0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -0.3251    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -0.0181    2.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.0565    1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745   -1.3508    0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -0.2473   -0.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7611   -0.3125   -2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -1.4894   -2.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -1.4001   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332   -1.1356    0.7903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0545   -2.2832    0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.0622    0.4788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1230   -2.1859   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -0.9885   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -1.5366   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -1.3697    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    0.3744    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436   -0.4715    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -1.9260    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637    1.9412   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    3.1586   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    2.1272   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    3.1014   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    2.6470    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    0.7342   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    1.1146    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    2.3185   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    3.0084   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    1.9589    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869    1.6893   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572   -1.6277   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.9707    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -0.4233    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714   -0.6814    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    0.5182   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -0.2734   -2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -2.2244   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -2.1206   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -1.9891    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -1.1773    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -3.0554    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    0.6929    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  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  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  6
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  8  2  1  0
 27 11  1  0
 27  2  1  0
 21 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  6
 12 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  1
 26 56  1  0
 27 57  1  1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 18-Hydroxycortisol.mol                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.845  -3.203   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.179  -3.973   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.845  -1.663   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.512  -0.893   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.512  -3.973   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.178  -3.203   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.844  -3.973   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.489  -3.203   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.489  -1.663   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.823  -0.893   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.288  -1.369   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.193  -0.123   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.288   1.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.305   2.942   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.921   3.973   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.616   3.893   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.179   2.818   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       4.683   1.774   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.823   0.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.503   2.373   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.489   1.417   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.844   0.647   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.178   1.417   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.844  -0.893   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.178  -1.663   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.178  -0.123   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.124   3.118   0.000  0.00  0.00           O+0
HETATM   28  H   UNK     0      -0.844  -2.433   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.489  -0.123   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.823  -2.433   0.000  0.00  0.00           H+0
CONECT    1    2    3    5                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3   25                                                       
CONECT    5    1    6                                                       
CONECT    6    5    7   25                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   24   29                                             
CONECT   10    9   11   19   30                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18   19                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13                                                            
CONECT   19   13   10   20   21                                             
CONECT   20   19   27                                                       
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22    9   25   28                                             
CONECT   25   24    4    6   26                                             
CONECT   26   25                                                            
CONECT   27   20                                                            
CONECT   28   24                                                            
CONECT   29    9                                                            
CONECT   30   10                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0000418
HETATM    1  C1  UNL     1      -2.642  -1.286  -0.896  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.463  -0.178   0.110  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.193  -0.535   1.403  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.649  -0.837   1.150  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.172  -0.114  -0.029  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.215  -0.471  -0.640  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.434   1.056  -0.484  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.114   1.025  -0.416  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.400   2.239  -0.888  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.029   2.373  -0.297  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.345   1.019  -0.519  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.070   1.033  -0.104  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.974   2.058  -0.685  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.337   1.483  -0.336  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.119  -0.025  -0.098  1.00  0.00           C  
HETATM   16  O2  UNL     1       4.079  -0.645  -0.885  1.00  0.00           O  
HETATM   17  C15 UNL     1       3.378  -0.325   1.306  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.645  -0.018   2.256  1.00  0.00           O  
HETATM   19  C16 UNL     1       4.607  -1.057   1.708  1.00  0.00           C  
HETATM   20  O4  UNL     1       5.474  -1.351   0.693  1.00  0.00           O  
HETATM   21  C17 UNL     1       1.704  -0.247  -0.568  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.761  -0.313  -2.081  1.00  0.00           C  
HETATM   23  O5  UNL     1       2.338  -1.489  -2.554  1.00  0.00           O  
HETATM   24  C19 UNL     1       0.996  -1.400  -0.001  1.00  0.00           C  
HETATM   25  C20 UNL     1      -0.233  -1.136   0.790  1.00  0.00           C  
HETATM   26  O6  UNL     1      -1.055  -2.283   0.656  1.00  0.00           O  
HETATM   27  C21 UNL     1      -1.023   0.062   0.479  1.00  0.00           C  
HETATM   28  H1  UNL     1      -3.123  -2.186  -0.419  1.00  0.00           H  
HETATM   29  H2  UNL     1      -3.389  -0.989  -1.691  1.00  0.00           H  
HETATM   30  H3  UNL     1      -1.724  -1.537  -1.451  1.00  0.00           H  
HETATM   31  H4  UNL     1      -2.762  -1.370   1.945  1.00  0.00           H  
HETATM   32  H5  UNL     1      -3.129   0.374   2.041  1.00  0.00           H  
HETATM   33  H6  UNL     1      -5.244  -0.472   2.037  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.857  -1.926   1.091  1.00  0.00           H  
HETATM   35  H8  UNL     1      -4.964   1.941  -0.877  1.00  0.00           H  
HETATM   36  H9  UNL     1      -2.975   3.159  -0.706  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.263   2.127  -1.996  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.450   3.101  -0.907  1.00  0.00           H  
HETATM   39  H12 UNL     1      -1.047   2.647   0.766  1.00  0.00           H  
HETATM   40  H13 UNL     1      -0.589   0.734  -1.534  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.131   1.115   1.002  1.00  0.00           H  
HETATM   42  H15 UNL     1       1.840   2.319  -1.726  1.00  0.00           H  
HETATM   43  H16 UNL     1       1.825   3.008  -0.094  1.00  0.00           H  
HETATM   44  H17 UNL     1       3.692   1.959   0.611  1.00  0.00           H  
HETATM   45  H18 UNL     1       4.087   1.689  -1.095  1.00  0.00           H  
HETATM   46  H19 UNL     1       3.957  -1.628  -0.970  1.00  0.00           H  
HETATM   47  H20 UNL     1       4.343  -1.971   2.319  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.185  -0.423   2.446  1.00  0.00           H  
HETATM   49  H22 UNL     1       6.171  -0.681   0.526  1.00  0.00           H  
HETATM   50  H23 UNL     1       2.344   0.518  -2.520  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.760  -0.273  -2.552  1.00  0.00           H  
HETATM   52  H25 UNL     1       1.702  -2.224  -2.654  1.00  0.00           H  
HETATM   53  H26 UNL     1       0.758  -2.121  -0.841  1.00  0.00           H  
HETATM   54  H27 UNL     1       1.740  -1.989   0.618  1.00  0.00           H  
HETATM   55  H28 UNL     1       0.070  -1.177   1.882  1.00  0.00           H  
HETATM   56  H29 UNL     1      -0.535  -3.055   1.011  1.00  0.00           H  
HETATM   57  H30 UNL     1      -1.074   0.693   1.421  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3    8   27
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6    6    7
CONECT    7    8    8   35
CONECT    8    9
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   27   40
CONECT   12   13   21   41
CONECT   13   14   42   43
CONECT   14   15   44   45
CONECT   15   16   17   21
CONECT   16   46
CONECT   17   18   18   19
CONECT   19   20   47   48
CONECT   20   49
CONECT   21   22   24
CONECT   22   23   50   51
CONECT   23   52
CONECT   24   25   53   54
CONECT   25   26   27   55
CONECT   26   56
CONECT   27   57
END

HMDB0000418
     RDKit          3D
18-Hydroxycortisol
 57 60  0  0  0  0  0  0  0  0999 V2000
   -2.6424   -1.2863   -0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630   -0.1781    0.1101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1926   -0.5348    1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6489   -0.8375    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1721   -0.1139   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154   -0.4705   -0.6397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4337    1.0560   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135    1.0247   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    2.2388   -0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    2.3734   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    1.0193   -0.5191 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0705    1.0326   -0.1036 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9738    2.0575   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373    1.4828   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -0.0254   -0.0979 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0793   -0.6455   -0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -0.3251    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -0.0181    2.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074   -1.0565    1.7078 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745   -1.3508    0.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -0.2473   -0.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7611   -0.3125   -2.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -1.4894   -2.5544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963   -1.4001   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2332   -1.1356    0.7903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0545   -2.2832    0.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0226    0.0622    0.4788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1230   -2.1859   -0.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885   -0.9885   -1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -1.5366   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -1.3697    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1292    0.3744    2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2436   -0.4715    2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -1.9260    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637    1.9412   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9747    3.1586   -0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    2.1272   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4504    3.1014   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0465    2.6470    0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    0.7342   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    1.1146    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    2.3185   -1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    3.0084   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    1.9589    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0869    1.6893   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9572   -1.6277   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.9707    2.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1850   -0.4233    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714   -0.6814    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3443    0.5182   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -0.2734   -2.5519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7021   -2.2244   -2.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7582   -2.1206   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -1.9891    0.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703   -1.1773    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354   -3.0554    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    0.6929    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  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  6
 15 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 15 21  1  0
 21 22  1  6
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
  8  2  1  0
 27 11  1  0
 27  2  1  0
 21 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  6
 12 41  1  1
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 16 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 22 50  1  0
 22 51  1  0
 23 52  1  0
 24 53  1  0
 24 54  1  0
 25 55  1  1
 26 56  1  0
 27 57  1  1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
11,17,18,21-Tetrahydroxy-pregn-4-ene-3,20-dione	HMDB

Chemical Formula

C₂₁H₃₀O₆

Average Molecular Weight

378.4593

Monoisotopic Molecular Weight

378.204238692

IUPAC Name

(1S,2R,10S,11S,14S,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Traditional Name

18-hydroxycortisol

CAS Registry Number

86002-90-6

SMILES

[H][C@@]12CC[C@@](O)(C(=O)CO)[C@@]1(CO)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

InChI Identifier

InChI=1S/C21H30O6/c1-19-6-4-13(24)8-12(19)2-3-14-15-5-7-21(27,17(26)10-22)20(15,11-23)9-16(25)18(14)19/h8,14-16,18,22-23,25,27H,2-7,9-11H2,1H3/t14-,15-,16-,18+,19-,20+,21+/m0/s1

InChI Key

HESFZGWRDUVOMS-FJNAKSJRSA-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
18-hydroxysteroid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
17-hydroxysteroid
Delta-4-steroid
Cyclohexenone
Cyclic alcohol
Tertiary alcohol
Alpha-hydroxy ketone
Secondary alcohol
Ketone
Cyclic ketone
Primary alcohol
Alcohol
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030193 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 8038908)

Cellular substructure

Organ

Spleen (HMDB: HMDB0000418)

Excreta

Biofluid or Excreta

Urine (PMID: 3995762)
Feces (PMID: 28701177)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0000418)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0000418)

Source

Endogenous

Endogenous (HMDB: HMDB0000418)

Animal

Animal (HMDB: HMDB0000418)

Exogenous

Food

Food (HMDB: HMDB0000418)

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: HMDB0000418)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0000418)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0000418)

Lipid metabolism pathway (HMDB: HMDB0000418)

Cellular process

Cell signaling (HMDB: HMDB0000418)

Biochemical process

Lipid transport (HMDB: HMDB0000418)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0000418)

Molecular messenger

Hormone (HMDB: HMDB0000418)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0000418)

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	1.34 g/L	ALOGPS
logP	0.65	ALOGPS
logP	-0.0056	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12.51	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	99.17 m³·mol⁻¹	ChemAxon
Polarizability	40.12 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]+	188.736	31661259
DarkChem	[M-H]-	186.69	31661259
AllCCS	[M+H]+	190.831	32859911
AllCCS	[M-H]-	194.573	32859911
DeepCCS	[M-2H]-	225.688	30932474
DeepCCS	[M+Na]+	200.724	30932474
AllCCS	[M+H]+	190.8	32859911
AllCCS	[M+H-H2O]+	188.4	32859911
AllCCS	[M+NH4]+	193.1	32859911
AllCCS	[M+Na]+	193.7	32859911
AllCCS	[M-H]-	194.6	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	195.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
18-Hydroxycortisol	[H][C@@]12CC[C@@](O)(C(=O)CO)[C@@]1(CO)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3366.5	Standard polar	33892256
18-Hydroxycortisol	[H][C@@]12CC[C@@](O)(C(=O)CO)[C@@]1(CO)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3269.7	Standard non polar	33892256
18-Hydroxycortisol	[H][C@@]12CC[C@@](O)(C(=O)CO)[C@@]1(CO)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C	3634.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
18-Hydroxycortisol,1TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO)[C@@]3(CO)C[C@H](O)[C@@H]12	3492.0	Semi standard non polar	33892256
18-Hydroxycortisol,1TMS,isomer #2	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO[Si](C)(C)C)[C@@]3(CO)C[C@H](O)[C@@H]12	3497.0	Semi standard non polar	33892256
18-Hydroxycortisol,1TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3447.2	Semi standard non polar	33892256
18-Hydroxycortisol,1TMS,isomer #4	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3450.8	Semi standard non polar	33892256
18-Hydroxycortisol,1TMS,isomer #5	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O)[C@@H]12	3452.7	Semi standard non polar	33892256
18-Hydroxycortisol,1TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(CO)C[C@H](O)[C@@H]12	3425.7	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)[C@@]3(CO)C[C@H](O)[C@@H]12	3519.6	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #10	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3355.9	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #11	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3357.7	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #12	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3369.7	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #13	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3346.5	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #14	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3354.7	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #15	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O)[C@@H]12	3355.6	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #2	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3470.6	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3400.2	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO)[C@@]3(CO)C[C@H](O)[C@@H]12	3402.7	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #5	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O)[C@@H]12	3427.7	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #6	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3432.3	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #7	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO[Si](C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3434.9	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #8	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO[Si](C)(C)C)[C@@]3(CO)C[C@H](O)[C@@H]12	3424.9	Semi standard non polar	33892256
18-Hydroxycortisol,2TMS,isomer #9	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O)[C@@H]12	3469.0	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3489.8	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #10	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O)[C@@H]12	3323.8	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #11	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3321.0	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #12	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3318.3	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #13	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3370.4	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #14	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO[Si](C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3312.7	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #15	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3347.4	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #16	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O)[C@@H]12	3344.3	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #17	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3238.5	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #18	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3242.9	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #19	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3271.3	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #2	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3411.3	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #20	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3226.2	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)[C@@]3(CO)C[C@H](O)[C@@H]12	3395.7	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #4	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O)[C@@H]12	3432.5	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #5	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3362.8	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3370.0	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #7	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3384.1	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #8	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3295.4	Semi standard non polar	33892256
18-Hydroxycortisol,3TMS,isomer #9	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3306.1	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #1	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3399.5	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #10	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3235.4	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #11	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3216.8	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #12	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3245.8	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #13	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3239.7	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #14	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3241.1	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #15	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3164.9	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #2	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3366.1	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #3	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3392.6	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3314.1	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #5	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3328.8	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O)[C@@H]12	3305.8	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #7	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3280.3	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #8	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3270.0	Semi standard non polar	33892256
18-Hydroxycortisol,4TMS,isomer #9	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3291.6	Semi standard non polar	33892256
18-Hydroxycortisol,5TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3287.9	Semi standard non polar	33892256
18-Hydroxycortisol,5TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3428.3	Standard non polar	33892256
18-Hydroxycortisol,5TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=O)CO[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3585.4	Standard polar	33892256
18-Hydroxycortisol,5TMS,isomer #2	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3296.5	Semi standard non polar	33892256
18-Hydroxycortisol,5TMS,isomer #2	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3327.6	Standard non polar	33892256
18-Hydroxycortisol,5TMS,isomer #2	C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3609.4	Standard polar	33892256
18-Hydroxycortisol,5TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3276.6	Semi standard non polar	33892256
18-Hydroxycortisol,5TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3483.5	Standard non polar	33892256
18-Hydroxycortisol,5TMS,isomer #3	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O)[C@@H]12	3702.5	Standard polar	33892256
18-Hydroxycortisol,5TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3238.0	Semi standard non polar	33892256
18-Hydroxycortisol,5TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3429.7	Standard non polar	33892256
18-Hydroxycortisol,5TMS,isomer #4	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C)[C@@H]12	3718.5	Standard polar	33892256
18-Hydroxycortisol,5TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3224.4	Semi standard non polar	33892256
18-Hydroxycortisol,5TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3378.0	Standard non polar	33892256
18-Hydroxycortisol,5TMS,isomer #5	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3680.9	Standard polar	33892256
18-Hydroxycortisol,5TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3171.1	Semi standard non polar	33892256
18-Hydroxycortisol,5TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3400.7	Standard non polar	33892256
18-Hydroxycortisol,5TMS,isomer #6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3749.2	Standard polar	33892256
18-Hydroxycortisol,6TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3226.6	Semi standard non polar	33892256
18-Hydroxycortisol,6TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3407.3	Standard non polar	33892256
18-Hydroxycortisol,6TMS,isomer #1	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C)(C(=CO[Si](C)(C)C)O[Si](C)(C)C)[C@@]3(CO[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]12	3577.1	Standard polar	33892256
18-Hydroxycortisol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO	3756.5	Semi standard non polar	33892256
18-Hydroxycortisol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO	3793.1	Semi standard non polar	33892256
18-Hydroxycortisol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	3717.4	Semi standard non polar	33892256
18-Hydroxycortisol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(CO)[C@@H](CC[C@@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	3695.6	Semi standard non polar	33892256
18-Hydroxycortisol,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO	3697.4	Semi standard non polar	33892256
18-Hydroxycortisol,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(CO)C[C@H](O)[C@@H]12	3702.1	Semi standard non polar	33892256
18-Hydroxycortisol,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]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO	4029.1	Semi standard non polar	33892256
18-Hydroxycortisol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	3833.0	Semi standard non polar	33892256
18-Hydroxycortisol,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	3851.3	Semi standard non polar	33892256
18-Hydroxycortisol,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=CO)O[Si](C)(C)C(C)(C)C	3842.4	Semi standard non polar	33892256
18-Hydroxycortisol,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21CO	3812.2	Semi standard non polar	33892256
18-Hydroxycortisol,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(CO)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3811.4	Semi standard non polar	33892256
18-Hydroxycortisol,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(CO)C[C@H](O)[C@@H]12	3842.5	Semi standard non polar	33892256
18-Hydroxycortisol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(CO)[C@@H](CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	3859.1	Semi standard non polar	33892256
18-Hydroxycortisol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO	3972.0	Semi standard non polar	33892256
18-Hydroxycortisol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO	3907.2	Semi standard non polar	33892256
18-Hydroxycortisol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)[C@@]3(CO)C[C@H](O)[C@@H]12	3910.1	Semi standard non polar	33892256
18-Hydroxycortisol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21CO	3932.4	Semi standard non polar	33892256
18-Hydroxycortisol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO[Si](C)(C)C(C)(C)C	3956.4	Semi standard non polar	33892256
18-Hydroxycortisol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO	3956.8	Semi standard non polar	33892256
18-Hydroxycortisol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO	3933.9	Semi standard non polar	33892256
18-Hydroxycortisol,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]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21CO	4111.1	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(CO)C[C@H](O)[C@@H]12	4041.2	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21CO[Si](C)(C)C(C)(C)C	4045.9	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #12	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]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21CO	4032.1	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21CO	3995.9	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO[Si](C)(C)C(C)(C)C	4088.6	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO[Si](C)(C)C(C)(C)C	4063.0	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #16	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]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO	4048.6	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	3914.0	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=CO)O[Si](C)(C)C(C)(C)C	3951.3	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=CO)O[Si](C)(C)C(C)(C)C	3983.0	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO[Si](C)(C)C(C)(C)C	4243.3	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@@](O)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3921.1	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO	4140.0	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO	4133.7	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO	4056.5	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=CO)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21CO	4008.1	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C(C)(C)C)(C(=O)CO)[C@@]3(CO)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	3974.3	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO	4085.1	Semi standard non polar	33892256
18-Hydroxycortisol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	4114.7	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21CO[Si](C)(C)C(C)(C)C	4303.4	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	4210.3	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #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]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21CO[Si](C)(C)C(C)(C)C	4154.2	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21CO[Si](C)(C)C(C)(C)C	4110.7	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21CO	4096.2	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO[Si](C)(C)C(C)(C)C	4168.3	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=CO)O[Si](C)(C)C(C)(C)C	4040.6	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21CO	4214.9	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21CO	4175.5	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO[Si](C)(C)C(C)(C)C	4335.7	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO[Si](C)(C)C(C)(C)C	4304.6	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #6	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]3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO	4241.2	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@@H](CCC4=CC(O[Si](C)(C)C(C)(C)C)=CC[C@@]43C)[C@@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO	4120.8	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC[C@]12C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O[Si](C)(C)C(C)(C)C)C(=CO)O[Si](C)(C)C(C)(C)C	4203.2	Semi standard non polar	33892256
18-Hydroxycortisol,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@H]1[C@@H]3CC[C@@](O[Si](C)(C)C(C)(C)C)(C(=CO)O[Si](C)(C)C(C)(C)C)[C@@]3(CO)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]12	4106.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-4779000000-2bb9f7e541c62a5cb291	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-1310049000-78dabd8f1117068dc358	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycortisol GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxycortisol 10V, Negative-QTOF	splash10-004i-0009000000-4748801976957fb61cb2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxycortisol 20V, Negative-QTOF	splash10-0ar0-1019000000-8fad906ec6f24e303909	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxycortisol 40V, Negative-QTOF	splash10-0ap0-7069000000-b2f0c77161e8d7c51252	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxycortisol 10V, Negative-QTOF	splash10-004i-0009000000-4f5f87ae9228aab1b817	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxycortisol 20V, Negative-QTOF	splash10-052r-8094000000-3d27be7f890388ba6778	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxycortisol 40V, Negative-QTOF	splash10-0k9i-3096000000-fdf48515ce9baff2b3b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxycortisol 10V, Positive-QTOF	splash10-03dl-0009000000-7e8008133197ceb480da	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxycortisol 20V, Positive-QTOF	splash10-01ox-0129000000-48dce5fa9bdaef3b4029	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxycortisol 40V, Positive-QTOF	splash10-0umi-1495000000-0e106a49ac4f28131a20	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxycortisol 10V, Positive-QTOF	splash10-004i-0009000000-6cbe9a12945ddf64dc7d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxycortisol 20V, Positive-QTOF	splash10-0h00-0309000000-92656ba47075b6823218	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 18-Hydroxycortisol 40V, Positive-QTOF	splash10-0a4j-3390000000-1f0880a380905aecc7e3	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Spleen

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.003290 +/- 0.000175 uM	Adult (>18 years old)	Both	Normal	8038908	details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Both	Normal	28701177	details
Urine	Detected and Quantified	0.20 +/-0.11 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	3995762	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Newborn (0-30 days old)	Both	Sepsis	28701177	details

Associated Disorders and Diseases

Disease References

Sepsis
Stewart CJ, Embleton ND, Marrs ECL, Smith DP, Fofanova T, Nelson A, Skeath T, Perry JD, Petrosino JF, Berrington JE, Cummings SP: Longitudinal development of the gut microbiome and metabolome in preterm neonates with late onset sepsis and healthy controls. Microbiome. 2017 Jul 12;5(1):75. doi: 10.1186/s40168-017-0295-1. [PubMed:28701177 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022033

KNApSAcK ID

Not Available

Chemspider ID

24840620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

18-Hydroxycortisol

METLIN ID

5407

PubChem Compound

44263343

PDB ID

Not Available

ChEBI ID

89455

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Gomez-Sanchez, Celso E.; Kirk, David N.; Farrant, R. Duncan; Milewich, Leon. 18-Substituted steroids: synthesis of 18-hydroxycortisol (11b,17a,18,21-tetrahydroxy-4-pregnene-3,20-dione) and 18-hydroxycortisone (17a,18,21-trihydroxy-4-pregnene-3,11,20-trione). Journal of Steroid Biochemistry (1985), 22(1), 141-6.

Material Safety Data Sheet (MSDS)

Not Available

General References

Corrie JE, Edwards CR, Jones DB, Padfield PL, Budd PS: Factors affecting the secretion of 18-hydroxycortisol, a novel steroid of relevance to Conn's syndrome. Clin Endocrinol (Oxf). 1985 Nov;23(5):579-86. [PubMed:3002670 ]
Rich GM, Ulick S, Cook S, Wang JZ, Lifton RP, Dluhy RG: Glucocorticoid-remediable aldosteronism in a large kindred: clinical spectrum and diagnosis using a characteristic biochemical phenotype. Ann Intern Med. 1992 May 15;116(10):813-20. [PubMed:1567095 ]
Corrie JE, Edwards CR, Budd PS: A radioimmunoassay for 18-hydroxycortisol in plasma and urine. Clin Chem. 1985 Jun;31(6):849-52. [PubMed:3995762 ]
Kohno H, Sato S, Chiba H, Kobayashi K, Ikegawa S, Kurosawa T, Tohma M: Monoclonal antibodies specific for 18-hydroxycortisol and their use in an enzyme immunoassay for human urinary 18-hydroxycortisol for diagnosis of primary aldosteronism. Clin Biochem. 1994 Aug;27(4):277-82. [PubMed:8001289 ]
Freel EM, Shakerdi LA, Friel EC, Wallace AM, Davies E, Fraser R, Connell JM: Studies on the origin of circulating 18-hydroxycortisol and 18-oxocortisol in normal human subjects. J Clin Endocrinol Metab. 2004 Sep;89(9):4628-33. [PubMed:15356073 ]
Ulick S: Two uncommon causes of mineralocorticoid excess. Syndrome of apparent mineralocorticoid excess and glucocorticoid-remediable aldosteronism. Endocrinol Metab Clin North Am. 1991 Jun;20(2):269-76. [PubMed:1879399 ]

Showing metabocard for 18-Hydroxycortisol (HMDB0000418)

MOL for HMDB0000418 (18-Hydroxycortisol)

3D MOL for HMDB0000418 (18-Hydroxycortisol)

3D SDF for HMDB0000418 (18-Hydroxycortisol)

3D-SDF for HMDB0000418 (18-Hydroxycortisol)

PDB for HMDB0000418 (18-Hydroxycortisol)

3D PDB for HMDB0000418 (18-Hydroxycortisol)

SMILES for HMDB0000418 (18-Hydroxycortisol)

INCHI for HMDB0000418 (18-Hydroxycortisol)

Structure for HMDB0000418 (18-Hydroxycortisol)

3D Structure for HMDB0000418 (18-Hydroxycortisol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra