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enzymes (2) Show 2 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-09-14 15:40:12 UTC

HMDB ID

HMDB0000319

Secondary Accession Numbers

HMDB00319

Metabolite Identification

Common Name

18-Hydroxycorticosterone

Description

18-Hydroxycorticosterone is a corticosteroid and a derivative of corticosterone. If it is present in sufficiently high concentrations, it can lead to serious electrolyte imbalances (an electrolyte toxin). 18-Hydroxycorticosterone serves as an intermediate in the synthesis of aldosterone by the enzyme aldosterone synthase in the zona glomerulosa. Chronically high levels of 18-hydroxycorticosterone are associated with at least three inborn errors of metabolism including adrenal hyperplasia type V, corticosterone methyl oxidase I deficiency, and corticosterone methyl oxidase II deficiency. Each of these conditions is characterized by excessive amounts of sodium being released in the urine (salt wasting), along with insufficient release of potassium in the urine, usually beginning in the first few weeks of life. This imbalance leads to low levels of sodium and high levels of potassium in the blood (hyponatremia and hyperkalemia, respectively). Individuals with corticosterone methyloxidase deficiency can also have high levels of acid in the blood (metabolic acidosis). Acidosis typically occurs when arterial pH falls below 7.35. In infants with acidosis the initial symptoms include poor feeding, vomiting, loss of appetite, weak muscle tone (hypotonia), and lack of energy (lethargy). The hyponatremia, hyperkalemia, and metabolic acidosis associated with corticosterone methyloxidase deficiency can cause nausea, vomiting, dehydration, low blood pressure, extreme tiredness (fatigue), and muscle weakness.

Structure

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

18-Hydroxycorticosterone .mol
  Mrv1652302121822582D          

 29 32  0  0  0  0            999 V2000
   -2.6388   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.8263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9335   -0.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7181   -0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.6661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9731    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    1.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    0.4112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0197    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    0.4112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2099    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2099   -0.8263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2099   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    1.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -1.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -1.2388    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  1  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  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 19 26  1  0  0  0  0
 23 27  1  6  0  0  0
  9 28  1  1  0  0  0
 10 29  1  6  0  0  0
M  END

HMDB0000319
     RDKit          3D
18-Hydroxycorticosterone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.3581   -1.4979    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    0.0174    0.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1926    0.2883    1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    1.6430    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    1.5930    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0619    1.8608    1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503    1.1942   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    0.4841   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    0.1775   -1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    0.7333   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    0.0847   -0.9283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1135    0.6769    0.3774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1192    0.6727    1.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5634    0.6997    2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -0.4072    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   -0.6300    0.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5244   -2.0198   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -2.9069    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -0.0656   -0.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0320   -0.6143    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -1.4545    1.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -0.2183    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652    0.7371   -0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -0.1008   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.0829   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    0.3474   -0.9181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4062   -1.9257    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.8749   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -1.9836    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -0.4254    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -0.0183    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    2.4769    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    1.7150    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835    1.4966   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    0.6870   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.8676   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    0.4948   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    1.8104   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -0.9797   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    1.7521    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    1.6351    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.5938    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -0.0607    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -1.3618    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -2.4231   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -2.1643   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -3.6133   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    1.0492    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810    0.2365    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -1.0733    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    1.1747   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.7697   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.9906   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    0.9485   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -0.8137   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    1.3579   -0.5469 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
 13 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  1
 12 40  1  6
 13 41  1  6
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  1
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  1
M  END

18-Hydroxycorticosterone .mol
  Mrv1652302121822582D          

 29 32  0  0  0  0            999 V2000
   -2.6388   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9244   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.8263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9335   -0.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7181   -0.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.6661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9731    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3533    1.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    0.4112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0197    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    0.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954    0.4112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2099    0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -0.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2099   -0.8263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2099   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    1.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4954   -1.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190   -0.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335   -1.2388    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  1  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  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
  9 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  1  0  0  0
 19 26  1  0  0  0  0
 23 27  1  6  0  0  0
  9 28  1  1  0  0  0
 10 29  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0000319

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](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/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

> <INCHI_KEY>
HFSXHZZDNDGLQN-ZVIOFETBSA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.4599

> <EXACT_MASS>
362.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76700665940721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.7418204010000004

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.715825962499885

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.799060379167592

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7672247982276605

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
97.7747

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000319
     RDKit          3D
18-Hydroxycorticosterone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.3581   -1.4979    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    0.0174    0.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1926    0.2883    1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    1.6430    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    1.5930    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0619    1.8608    1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503    1.1942   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    0.4841   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    0.1775   -1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    0.7333   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    0.0847   -0.9283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1135    0.6769    0.3774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1192    0.6727    1.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5634    0.6997    2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -0.4072    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   -0.6300    0.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5244   -2.0198   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -2.9069    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -0.0656   -0.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0320   -0.6143    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -1.4545    1.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -0.2183    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652    0.7371   -0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -0.1008   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.0829   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    0.3474   -0.9181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4062   -1.9257    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.8749   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -1.9836    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -0.4254    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -0.0183    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    2.4769    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    1.7150    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835    1.4966   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    0.6870   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.8676   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    0.4948   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    1.8104   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -0.9797   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    1.7521    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    1.6351    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.5938    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -0.0607    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -1.3618    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -2.4231   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -2.1643   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -3.6133   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    1.0492    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810    0.2365    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -1.0733    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    1.1747   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.7697   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.9906   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    0.9485   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -0.8137   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    1.3579   -0.5469 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
 13 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  1
 12 40  1  6
 13 41  1  6
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  1
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  1
M  END

HEADER    PROTEIN                                 12-FEB-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 18-Hydroxycorticosterone .mol                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-FEB-18         0                                  
HETATM    1  C   UNK     0      -4.926  -3.082   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.259  -3.852   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.926  -1.542   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.592  -0.772   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.592  -3.852   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.258  -3.082   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.925  -3.852   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.409  -3.082   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.409  -1.542   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.743  -0.772   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.207  -1.248   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.112  -0.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.207   1.243   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.683   2.708   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.653   3.852   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.171   3.107   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.259   2.018   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.743   0.768   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.903   2.299   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.409   1.538   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.925   0.768   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.258   1.538   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.925  -0.772   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.258  -1.542   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.258  -0.002   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.658   3.204   0.000  0.00  0.00           O+0
HETATM   27  H   UNK     0      -0.925  -2.312   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.409  -0.002   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.743  -2.312   0.000  0.00  0.00           H+0
CONECT    1    2    3    5                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3   24                                                       
CONECT    5    1    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   23   28                                             
CONECT   10    9   11   18   29                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16                                                            
CONECT   18   13   10   19   20                                             
CONECT   19   18   26                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21    9   24   27                                             
CONECT   24   23    4    6   25                                             
CONECT   25   24                                                            
CONECT   26   19                                                            
CONECT   27   23                                                            
CONECT   28    9                                                            
CONECT   29   10                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0000319
HETATM    1  C1  UNL     1      -2.358  -1.498   0.431  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.442   0.017   0.562  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.193   0.288   1.802  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.838   1.643   1.873  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.893   1.593   0.786  1.00  0.00           C  
HETATM    6  O1  UNL     1      -6.062   1.861   1.014  1.00  0.00           O  
HETATM    7  C6  UNL     1      -4.350   1.194  -0.535  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.240   0.484  -0.606  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.722   0.177  -1.985  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.295   0.733  -2.076  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.543   0.085  -0.928  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.113   0.677   0.377  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.119   0.673   1.442  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.563   0.700   2.745  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.933  -0.407   1.379  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.575  -0.630   0.069  1.00  0.00           C  
HETATM   17  C15 UNL     1       1.524  -2.020  -0.434  1.00  0.00           C  
HETATM   18  O3  UNL     1       2.134  -2.907   0.440  1.00  0.00           O  
HETATM   19  C16 UNL     1       2.957  -0.066  -0.106  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.032  -0.614   0.680  1.00  0.00           C  
HETATM   21  O4  UNL     1       3.821  -1.455   1.529  1.00  0.00           O  
HETATM   22  C18 UNL     1       5.471  -0.218   0.540  1.00  0.00           C  
HETATM   23  O5  UNL     1       5.665   0.737  -0.435  1.00  0.00           O  
HETATM   24  C19 UNL     1       3.094  -0.101  -1.605  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.680   0.083  -2.148  1.00  0.00           C  
HETATM   26  C21 UNL     1       0.890   0.347  -0.918  1.00  0.00           C  
HETATM   27  H1  UNL     1      -1.406  -1.926   0.729  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.623  -1.875  -0.570  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.128  -1.984   1.110  1.00  0.00           H  
HETATM   30  H4  UNL     1      -4.089  -0.425   1.758  1.00  0.00           H  
HETATM   31  H5  UNL     1      -2.717  -0.018   2.752  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.170   2.477   1.662  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.373   1.715   2.834  1.00  0.00           H  
HETATM   34  H8  UNL     1      -4.883   1.497  -1.418  1.00  0.00           H  
HETATM   35  H9  UNL     1      -3.337   0.687  -2.755  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.694  -0.868  -2.243  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.875   0.495  -3.050  1.00  0.00           H  
HETATM   38  H12 UNL     1      -1.371   1.810  -1.853  1.00  0.00           H  
HETATM   39  H13 UNL     1      -0.846  -0.980  -0.972  1.00  0.00           H  
HETATM   40  H14 UNL     1      -1.354   1.752   0.109  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.488   1.635   1.351  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.858   1.594   3.046  1.00  0.00           H  
HETATM   43  H17 UNL     1       1.756  -0.061   2.080  1.00  0.00           H  
HETATM   44  H18 UNL     1       0.609  -1.362   1.856  1.00  0.00           H  
HETATM   45  H19 UNL     1       0.507  -2.423  -0.605  1.00  0.00           H  
HETATM   46  H20 UNL     1       2.045  -2.164  -1.413  1.00  0.00           H  
HETATM   47  H21 UNL     1       2.657  -3.613  -0.011  1.00  0.00           H  
HETATM   48  H22 UNL     1       2.842   1.049   0.145  1.00  0.00           H  
HETATM   49  H23 UNL     1       5.781   0.236   1.512  1.00  0.00           H  
HETATM   50  H24 UNL     1       6.131  -1.073   0.363  1.00  0.00           H  
HETATM   51  H25 UNL     1       6.544   1.175  -0.241  1.00  0.00           H  
HETATM   52  H26 UNL     1       3.708   0.770  -1.947  1.00  0.00           H  
HETATM   53  H27 UNL     1       3.522  -0.991  -2.035  1.00  0.00           H  
HETATM   54  H28 UNL     1       1.658   0.949  -2.861  1.00  0.00           H  
HETATM   55  H29 UNL     1       1.317  -0.814  -2.682  1.00  0.00           H  
HETATM   56  H30 UNL     1       1.113   1.358  -0.547  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3    8   12
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6    6    7
CONECT    7    8    8   34
CONECT    8    9
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   26   39
CONECT   12   13   40
CONECT   13   14   15   41
CONECT   14   42
CONECT   15   16   43   44
CONECT   16   17   19   26
CONECT   17   18   45   46
CONECT   18   47
CONECT   19   20   24   48
CONECT   20   21   21   22
CONECT   22   23   49   50
CONECT   23   51
CONECT   24   25   52   53
CONECT   25   26   54   55
CONECT   26   56
END

HMDB0000319
     RDKit          3D
18-Hydroxycorticosterone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.3581   -1.4979    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    0.0174    0.5625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1926    0.2883    1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8380    1.6430    1.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    1.5930    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0619    1.8608    1.0138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503    1.1942   -0.5355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    0.4841   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219    0.1775   -1.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    0.7333   -2.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5432    0.0847   -0.9283 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1135    0.6769    0.3774 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1192    0.6727    1.4418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5634    0.6997    2.7450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -0.4072    1.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747   -0.6300    0.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5244   -2.0198   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336   -2.9069    0.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575   -0.0656   -0.1061 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0320   -0.6143    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213   -1.4545    1.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709   -0.2183    0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652    0.7371   -0.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -0.1008   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802    0.0829   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8897    0.3474   -0.9181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4062   -1.9257    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.8749   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1281   -1.9836    1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -0.4254    1.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -0.0183    2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1699    2.4769    1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3726    1.7150    2.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8835    1.4966   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    0.6870   -2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -0.8676   -2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754    0.4948   -3.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    1.8104   -1.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -0.9797   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543    1.7521    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880    1.6351    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8578    1.5938    3.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -0.0607    2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086   -1.3618    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5068   -2.4231   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451   -2.1643   -1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568   -3.6133   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8422    1.0492    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810    0.2365    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306   -1.0733    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5443    1.1747   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    0.7697   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.9906   -2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6580    0.9485   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171   -0.8137   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    1.3579   -0.5469 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
 13 15  1  0
 15 16  1  0
 16 17  1  6
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 19 24  1  0
 24 25  1  0
 25 26  1  0
  8  2  1  0
 26 11  1  0
 12  2  1  0
 26 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  1
 12 40  1  6
 13 41  1  6
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  1
 22 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11b,18,21-Trihydroxy-pregn-4-ene-3,20-dione	HMDB
18 Hydrocorticosterone	MeSH, HMDB
18 Hydroxycorticosterone	MeSH, HMDB
18-Hydrocorticosterone	MeSH, HMDB
Hydroxycorticosterone, 18	MeSH, HMDB
(11β)-11,18,21-Trihydroxypregn-4-ene-3,20-dione	HMDB
(11beta)-11,18,21-Trihydroxypregn-4-ene-3,20-dione	HMDB

Chemical Formula

C₂₁H₃₀O₅

Average Molecular Weight

362.4599

Monoisotopic Molecular Weight

362.20932407

IUPAC Name

(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

Traditional Name

(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

CAS Registry Number

561-65-9

SMILES

[H][C@@]12CC[C@H](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/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,14-17,19,22-23,25H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1

InChI Key

HFSXHZZDNDGLQN-ZVIOFETBSA-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
Pregnane-skeleton
20-oxosteroid
18-hydroxysteroid
3-oxo-delta-4-steroid
3-oxosteroid
11-hydroxysteroid
11-beta-hydroxysteroid
Oxosteroid
Delta-4-steroid
Cyclohexenone
Alpha-hydroxy ketone
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3-oxo steroid (CHEBI:16485 )
11beta-hydroxy steroid (CHEBI:16485 )
20-oxo steroid (CHEBI:16485 )
21-hydroxy steroid (CHEBI:16485 )
18-hydroxy steroid (CHEBI:16485 )
C21 steroids (gluco/mineralocorticoids, progestogens) and derivatives (C01124 )
Mineralocorticoids (C01124 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030091 )

Ontology

Adrenal gland

Cellular substructure

Macromolecular complex

Blood

Extracellular

Ingestion

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Steroidogenesis

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Spectral Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	10^(1.28) g/L	ALOGPS
logP	10^(0.74) g/L	ChemAxon
logS	10^(-3.4) g/L	ALOGPS
pKa (Strongest Acidic)	13.8	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.77 m³·mol⁻¹	ChemAxon
Polarizability	39.77 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Spectral Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	184.984	31661259
DarkChem	[M-H]-	181.802	31661259
AllCCS	[M+H]+	188.772	32859911
AllCCS	[M-H]-	191.897	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
18-Hydroxycorticosterone,1TMS,#1	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3405.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,1TMS,#2	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO[Si](C)(C)C)[C@@H](C(=O)CO)CC[C@@H]12	3348.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,1TMS,#3	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO)[C@@H](C(=O)CO)CC[C@@H]12	3371.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,1TMS,#4	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3361.8	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,1TMS,#5	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3355.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,1TMS,#6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO)CC[C@@H]12	3308.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TMS,#1	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3348.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TMS,#2	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO[Si](C)(C)C)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3335.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TMS,#3	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3369.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TMS,#4	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3302.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TMS,#5	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3391.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TMS,#6	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C)[C@@H](C(=O)CO)CC[C@@H]12	3279.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TMS,#7	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO[Si](C)(C)C)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3334.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TMS,#8	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO[Si](C)(C)C)[C@@H](C(=O)CO)CC[C@@H]12	3274.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TMS,#9	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO[Si](C)(C)C)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3289.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TMS,#10	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3273.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TMS,#11	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO)[C@@H](C(=O)CO)CC[C@@H]12	3240.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TMS,#12	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3255.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TMS,#13	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3289.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TMS,#14	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3250.8	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#1	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3278.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#2	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3268.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#3	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3216.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#4	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3295.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#5	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO[Si](C)(C)C)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3316.8	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#6	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO[Si](C)(C)C)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12	3248.8	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#7	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO[Si](C)(C)C)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3352.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#8	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)C(=C(CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3267.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#9	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=CO[Si](C)(C)C)O[Si](C)(C)C)CC[C@@H]12	3271.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#10	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3230.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#11	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C)[C@@H](C(=O)CO)CC[C@@H]12	3183.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#12	C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO[Si](C)(C)C)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3173.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#13	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO[Si](C)(C)C)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3264.8	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#14	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO[Si](C)(C)C)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3197.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#15	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO)C(=C(CO)O[Si](C)(C)C)CC[C@@H]12	3194.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TMS,#16	C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C)C[C@]2(CO)[C@@H](C(=CO)O[Si](C)(C)C)CC[C@@H]12	3134.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,1TBDMS,#1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO	3716.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,1TBDMS,#2	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@@H]2C(=O)CO	3633.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,1TBDMS,#3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(CO)[C@@H](C(=O)CO)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@@H]12	3624.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,1TBDMS,#4	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO	3658.3	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,1TBDMS,#5	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO	3595.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,1TBDMS,#6	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO)CC[C@@H]12	3584.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TBDMS,#1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[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@]12CO	3857.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TBDMS,#2	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO[Si](C)(C)C(C)(C)C	3892.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TBDMS,#3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO	3918.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TBDMS,#4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO	3860.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TBDMS,#5	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[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@]12CO	3814.1	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TBDMS,#6	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@@H]2C(=O)CO	3753.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TBDMS,#7	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]1CCC2=C(CO)O[Si](C)(C)C(C)(C)C	3863.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TBDMS,#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@@H]2C(=O)CO	3744.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TBDMS,#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@@H]2C(=CO)O[Si](C)(C)C(C)(C)C	3771.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TBDMS,#10	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[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@]12CO	3789.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TBDMS,#11	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[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@]12CO	3712.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TBDMS,#12	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(CO)[C@@H](C(=O)CO)CC[C@@H]12	3683.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TBDMS,#13	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3806.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,2TBDMS,#14	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3743.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[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@]12CO[Si](C)(C)C(C)(C)C	4012.0	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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@]12CO	3990.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]12CO	3961.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#4	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[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@]12CO	3876.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO[Si](C)(C)C(C)(C)C	4077.5	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO[Si](C)(C)C(C)(C)C	4062.6	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#7	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[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@]12CO[Si](C)(C)C(C)(C)C	3981.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#8	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[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@]12CO	4007.9	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[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@]12CO	3962.8	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#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]1CCC2=C(CO)O[Si](C)(C)C(C)(C)C	3953.8	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#11	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@@H]2C(=O)CO	3836.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#12	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@@H]2C(=CO)O[Si](C)(C)C(C)(C)C	3888.8	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#13	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]1CCC2=C(CO)O[Si](C)(C)C(C)(C)C	3976.2	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#14	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@@H]2C(=CO)O[Si](C)(C)C(C)(C)C	3904.4	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#15	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(CO)C(=C(CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3864.7	Semi standard non polar	https://arxiv.org/abs/1905.12712
18-Hydroxycorticosterone,3TBDMS,#16	CC(C)(C)[Si](C)(C)OC1=CC[C@@]2(C)C(=C1)CC[C@@H]1[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(CO)[C@@H](C(=CO)O[Si](C)(C)C(C)(C)C)CC[C@@H]12	3824.2	Semi standard non polar	https://arxiv.org/abs/1905.12712

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycorticosterone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-1639000000-7012f18a6579e07dc571	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycorticosterone GC-MS (3 TMS) - 70eV, Positive	splash10-03di-1410290000-5789e767e5a0058f10ed	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycorticosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 18-Hydroxycorticosterone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

Adrenal Gland

Pathways

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

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.000550-0.00138 uM	Children (1 - 13 years old)	Both	Normal	9703385	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.030 (0.012-0.057) uM	Children (1-13 years old)	Both	Terminal aldosterone biosynthesis defects	7745009	details

Associated Disorders and Diseases

Disease References

Terminal aldosterone biosynthesis defects
Peter M, Partsch CJ, Sippell WG: Multisteroid analysis in children with terminal aldosterone biosynthesis defects. J Clin Endocrinol Metab. 1995 May;80(5):1622-7. [PubMed:7745009 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021945

KNApSAcK ID

Not Available

Chemspider ID

10748

KEGG Compound ID

C01124

BioCyc ID

18-HYDROXYCORTICOSTERONE

BiGG ID

Not Available

Wikipedia Link

18-Hydroxycorticosterone

METLIN ID

5308

PubChem Compound

11222

PDB ID

Not Available

ChEBI ID

16485

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00000144

Good Scents ID

Not Available

References

Synthesis Reference

Boudi, Ahmed; Lemoine, Pascale; Viossat, Bernard; Tomas, Alain; Fiet, Jean; Galons, Herve. A convenient synthesis of 18-hydroxycorticosterone and 18-hydroxy-11-desoxycorticosterone via stereospecific hypoiodination of 20-hydroxysteroids. Tetrahedron (1999), 55(16), 5171-5176.

Material Safety Data Sheet (MSDS)

Not Available

General References

Sonino N, Chow D, Levine LS, New MI: Clinical response to metyrapone as indicated by measurement of mineralocorticoids and glucocorticoids in normal children. Clin Endocrinol (Oxf). 1981 Jan;14(1):31-9. [PubMed:7226574 ]
Vecsei P, Abdelhamid S, Mittelstadt GV, Lichtwald K, Haack D, Lewicka S: Aldosterone metabolites and possible aldosterone precursors in hypertension. J Steroid Biochem. 1983 Jul;19(1A):345-51. [PubMed:6887870 ]
Kooner JS, Few JD, Lee CY, Taylor GM, James VH: Investigation of the salivary 18-hydroxycorticosterone:aldosterone ratio in man using a direct assay. J Steroid Biochem Mol Biol. 1991 Mar;38(3):377-82. [PubMed:2009228 ]
Gomez-Sanchez CE, Clore JN, Estep HL, Watlington CO: Effect of chronic adrenocorticotropin stimulation on the excretion of 18-hydroxycortisol and 18-oxocortisol. J Clin Endocrinol Metab. 1988 Aug;67(2):322-6. [PubMed:2839536 ]
Honda M, Tsuchiya M, Tamura H, Watanabe H, Izumi Y, Hatano M, Shiratsuchi T, Den K, Kawaoi A, Okano T: In vivo and in vitro studies on steroid metabolism in a case of primary aldosteronism with multiple lesions of adenoma and nodular hyperplasia. Endocrinol Jpn. 1982 Oct;29(5):529-40. [PubMed:6303762 ]
Vecsei P, Benraad TJ, Hofman J, Abdelhamid S, Haack D, Lichtwald K: Direct radioimmunoassays for "aldosterone" and "18-hydroxycorticosterone" in unprocessed urine, and their use in screening to distinguish primary aldosteronism from hypertension. Clin Chem. 1982 Mar;28(3):453-6. [PubMed:7067086 ]

Enzymes

Enzyme Details

1. Cytochrome P450 11B1, mitochondrial

General function:: Involved in monooxygenase activity
Specific function:: Has steroid 11-beta-hydroxylase activity. In addition to this activity, the 18 or 19-hydroxylation of steroids and the aromatization of androstendione to estrone have also been ascribed to cytochrome P450 XIB.
Gene Name:: CYP11B1
Uniprot ID:: P15538
Molecular weight:: 57572.44

Enzyme Details

2. Cytochrome P450 11B2, mitochondrial

General function:: Involved in monooxygenase activity
Specific function:: Preferentially catalyzes the conversion of 11-deoxycorticosterone to aldosterone via corticosterone and 18-hydroxycorticosterone.
Gene Name:: CYP11B2
Uniprot ID:: P19099
Molecular weight:: 57559.62

Reactions

Corticosterone + reduced adrenal ferredoxin + Oxygen → 18-Hydroxycorticosterone + oxidized adrenal ferredoxin + Water	details
Corticosterone + Reduced adrenal ferredoxin + Oxygen → 18-Hydroxycorticosterone + Oxidized adrenal ferredoxin + Water	details
18-Hydroxycorticosterone + Reduced adrenal ferredoxin + Oxygen → Aldosterone + Oxidized adrenal ferredoxin + Water	details

Showing metabocard for 18-Hydroxycorticosterone (HMDB0000319)

MOL for HMDB0000319 (18-Hydroxycorticosterone)

3D MOL for HMDB0000319 (18-Hydroxycorticosterone)

3D SDF for HMDB0000319 (18-Hydroxycorticosterone)

3D-SDF for HMDB0000319 (18-Hydroxycorticosterone)

PDB for HMDB0000319 (18-Hydroxycorticosterone)

3D PDB for HMDB0000319 (18-Hydroxycorticosterone)

SMILES for HMDB0000319 (18-Hydroxycorticosterone)

INCHI for HMDB0000319 (18-Hydroxycorticosterone)

Structure for HMDB0000319 (18-Hydroxycorticosterone)

3D Structure for HMDB0000319 (18-Hydroxycorticosterone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

Enzymes

Reactions