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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (5) Show 5 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-08-13 09:18:02 UTC

Update Date

2022-03-07 02:49:20 UTC

HMDB ID

HMDB0004026

Secondary Accession Numbers

HMDB04026

Metabolite Identification

Common Name

21-Hydroxypregnenolone

Description

21-hydroxypregnenolone is an essential intermediate in corticosterone synthesis. The hydrolysis of 21-hydroxypregnenolone of fetal origin by steryl-sulfatase (SOS, EC 3.1.6.2), may be important in the biosynthesis of deoxycorticosterone, which is present in the plasma of pregnant women in high concentration. 21-hydroxypregnenolone has been identified in follicular fluid from follicles of women. Pregnenolone is transformed to 21-hydroxypregnenolone by human adrenal microsomal preparations, suggesting the involvement of alternative paths via 17a,21-dihydroxypregnenolone in human. (PMID 974176 , 3347051 , 3495701 , 7382480 , 6247575 ).

Structure

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

HMDB04026.mol
  Mrv0541 02231219512D          

 27 30  0  0  0  0            999 V2000
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   -2.4797   -1.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7652   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0507   -0.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7652   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3782   -0.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3363   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0927   -0.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0927    0.2396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3782    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8773   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773    0.4946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1322    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -2.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -1.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -1.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489    1.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1941    2.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

HMDB0004026
     RDKit          3D
21-Hydroxypregnenolone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.2315    1.4999    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    0.1776    0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4292   -0.8208    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.4773    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -0.4263    0.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1085    0.5978   -0.5820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8587    0.8220   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    1.0863   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    0.6359   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    0.9707   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -0.3373   -0.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8479   -0.4451    0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -1.5179   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2383   -0.2096    0.5230 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.2656    0.1576   -0.7898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1247    0.9122   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.2688   -1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -0.3362   -0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5678    0.0488    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090    0.6933    1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333   -0.3395    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8127   -1.0666   -0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0373    2.1482    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    1.3537    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -0.8479    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -1.8435    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.3448    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    0.4014    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -1.4282   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    1.5661   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.7278   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9775    1.3100    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2565   -0.9135   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3491   -1.4631   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4488   -0.9090    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774   -1.4284   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  1
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 25  1  0
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  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
  6 33  1  1
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
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 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  6
 23 54  1  0
 23 55  1  0
 24 56  1  0
M  END

HMDB04026.mol
  Mrv0541 02231219512D          

 27 30  0  0  0  0            999 V2000
   -2.4797   -0.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -1.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7652   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -0.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7652   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363   -2.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -1.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3363   -0.5854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0927   -0.5854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0927    0.2396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3782    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    0.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773   -0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8773    0.4946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1322    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1941   -2.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9392    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1941    2.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
  5 21  1  1  0  0  0
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 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004026

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1

> <INCHI_KEY>
MOIQRAOBRXUWGN-WPWXJNKXSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.477

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.84067222316535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-1-[(1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]ethan-1-one

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.764110406666668

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.20428950550382

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.864726507378414

> <JCHEM_PKA_STRONGEST_BASIC>
-1.397243649624536

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
95.45889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21-hydroxypregnenolone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0004026
     RDKit          3D
21-Hydroxypregnenolone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.2315    1.4999    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    0.1776    0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4292   -0.8208    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.4773    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -0.4263    0.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1085    0.5978   -0.5820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8587    0.8220   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    1.0863   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    0.6359   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    0.9707   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -0.3373   -0.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8479   -0.4451    0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -1.5179   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -1.5431    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -0.2096    0.5230 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4627    0.3534    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    0.1576   -0.7898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1247    0.9122   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.2688   -1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -0.3362   -0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5678    0.0488    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090    0.6933    1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333   -0.3395    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8127   -1.0666   -0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    2.1602    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    2.1482    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    1.3537    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -0.8479    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -1.8435    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.3448    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    0.4014    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -1.4282   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    1.5661   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.7278   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.0208   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974    1.7141   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    1.5470   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    1.6027    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429   -0.4090   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065   -1.1717    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -2.4271   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -1.6433   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844   -1.9207    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -2.3073    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    0.5471    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    1.3100    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -0.4478    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565   -0.9135   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    0.7478   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236    1.9773   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933   -0.5752   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.9933   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -1.4631   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4722    0.5998   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488   -0.9090    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774   -1.4284   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
  6 33  1  1
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  6
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  6
 23 54  1  0
 23 55  1  0
 24 56  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB04026.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.629  -1.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.629  -3.403   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.295  -4.173   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.961  -3.403   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.961  -1.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.295  -1.093   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.628  -4.173   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.706  -3.403   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.706  -1.863   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.628  -1.093   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.040  -1.093   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.040   0.447   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.706   1.217   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.628   0.447   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.504  -1.569   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.409  -0.323   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.504   0.923   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.980   2.388   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.201   1.979   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       0.706  -0.323   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      -1.961  -0.323   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -5.962  -4.173   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0      -0.628  -2.633   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       2.040  -2.633   0.000  0.00  0.00           H+0
HETATM   25  O   UNK     0       2.891   3.477   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.487   2.708   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.962   4.173   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   21                                             
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   20                                             
CONECT   10    9    5   14   23                                             
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   19                                             
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   25   26                                                  
CONECT   19   12                                                            
CONECT   20    9                                                            
CONECT   21    5                                                            
CONECT   22    2                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   18                                                            
CONECT   26   18   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0004026
HETATM    1  C1  UNL     1      -2.231   1.500   1.121  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.075   0.178   0.481  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.429  -0.821   1.407  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.008  -0.477   1.610  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.774  -0.426   0.306  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.109   0.598  -0.582  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.859   0.822  -1.881  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.274   1.086  -1.552  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.900   0.636  -0.494  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.326   0.971  -0.277  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.086  -0.337  -0.186  1.00  0.00           C  
HETATM   12  O1  UNL     1       5.848  -0.445   0.974  1.00  0.00           O  
HETATM   13  C12 UNL     1       4.191  -1.518  -0.351  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.969  -1.543   0.493  1.00  0.00           C  
HETATM   15  C14 UNL     1       2.238  -0.210   0.523  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.463   0.353   1.917  1.00  0.00           C  
HETATM   17  C16 UNL     1      -1.266   0.158  -0.790  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.125   0.912  -1.728  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.471   0.269  -1.474  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.384  -0.336  -0.086  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.568   0.049   0.674  1.00  0.00           C  
HETATM   22  O2  UNL     1      -4.509   0.693   1.693  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.933  -0.340   0.229  1.00  0.00           C  
HETATM   24  O3  UNL     1      -5.813  -1.067  -0.944  1.00  0.00           O  
HETATM   25  H1  UNL     1      -1.325   2.160   1.106  1.00  0.00           H  
HETATM   26  H2  UNL     1      -3.037   2.148   0.730  1.00  0.00           H  
HETATM   27  H3  UNL     1      -2.396   1.354   2.230  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.929  -0.848   2.392  1.00  0.00           H  
HETATM   29  H5  UNL     1      -1.470  -1.843   0.949  1.00  0.00           H  
HETATM   30  H6  UNL     1       0.469  -1.345   2.175  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.182   0.401   2.229  1.00  0.00           H  
HETATM   32  H8  UNL     1       0.634  -1.428  -0.173  1.00  0.00           H  
HETATM   33  H9  UNL     1       0.149   1.566  -0.052  1.00  0.00           H  
HETATM   34  H10 UNL     1       0.427   1.728  -2.344  1.00  0.00           H  
HETATM   35  H11 UNL     1       0.720  -0.021  -2.584  1.00  0.00           H  
HETATM   36  H12 UNL     1       2.897   1.714  -2.229  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.746   1.547  -1.127  1.00  0.00           H  
HETATM   38  H14 UNL     1       4.490   1.603   0.624  1.00  0.00           H  
HETATM   39  H15 UNL     1       5.843  -0.409  -1.024  1.00  0.00           H  
HETATM   40  H16 UNL     1       6.506  -1.172   0.815  1.00  0.00           H  
HETATM   41  H17 UNL     1       4.801  -2.427  -0.070  1.00  0.00           H  
HETATM   42  H18 UNL     1       3.990  -1.643  -1.434  1.00  0.00           H  
HETATM   43  H19 UNL     1       3.184  -1.921   1.513  1.00  0.00           H  
HETATM   44  H20 UNL     1       2.273  -2.307   0.044  1.00  0.00           H  
HETATM   45  H21 UNL     1       3.555   0.547   2.096  1.00  0.00           H  
HETATM   46  H22 UNL     1       1.978   1.310   2.098  1.00  0.00           H  
HETATM   47  H23 UNL     1       2.210  -0.448   2.636  1.00  0.00           H  
HETATM   48  H24 UNL     1      -1.256  -0.913  -1.128  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.812   0.748  -2.786  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.224   1.977  -1.499  1.00  0.00           H  
HETATM   51  H27 UNL     1      -3.593  -0.575  -2.204  1.00  0.00           H  
HETATM   52  H28 UNL     1      -4.303   0.993  -1.557  1.00  0.00           H  
HETATM   53  H29 UNL     1      -3.349  -1.463  -0.156  1.00  0.00           H  
HETATM   54  H30 UNL     1      -6.472   0.600  -0.029  1.00  0.00           H  
HETATM   55  H31 UNL     1      -6.449  -0.909   1.019  1.00  0.00           H  
HETATM   56  H32 UNL     1      -6.677  -1.428  -1.263  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   17   20
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   15   32
CONECT    6    7   17   33
CONECT    7    8   34   35
CONECT    8    9    9   36
CONECT    9   10   15
CONECT   10   11   37   38
CONECT   11   12   13   39
CONECT   12   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16
CONECT   16   45   46   47
CONECT   17   18   48
CONECT   18   19   49   50
CONECT   19   20   51   52
CONECT   20   21   53
CONECT   21   22   22   23
CONECT   23   24   54   55
CONECT   24   56
END

HMDB0004026
     RDKit          3D
21-Hydroxypregnenolone
 56 59  0  0  0  0  0  0  0  0999 V2000
   -2.2315    1.4999    1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    0.1776    0.4812 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4292   -0.8208    1.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.4773    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7735   -0.4263    0.3061 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1085    0.5978   -0.5820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8587    0.8220   -1.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    1.0863   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    0.6359   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    0.9707   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -0.3373   -0.1864 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8479   -0.4451    0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -1.5179   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687   -1.5431    0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383   -0.2096    0.5230 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4627    0.3534    1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    0.1576   -0.7898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1247    0.9122   -1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4709    0.2688   -1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3842   -0.3362   -0.0856 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5678    0.0488    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090    0.6933    1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9333   -0.3395    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8127   -1.0666   -0.9438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    2.1602    1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0373    2.1482    0.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960    1.3537    2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9289   -0.8479    2.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697   -1.8435    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.3448    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823    0.4014    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338   -1.4282   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1490    1.5661   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    1.7278   -2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.0208   -2.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8974    1.7141   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7458    1.5470   -1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    1.6027    0.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429   -0.4090   -1.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5065   -1.1717    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8011   -2.4271   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904   -1.6433   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1844   -1.9207    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -2.3073    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    0.5471    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9775    1.3100    2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2096   -0.4478    2.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565   -0.9135   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8121    0.7478   -2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236    1.9773   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5933   -0.5752   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.9933   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -1.4631   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4722    0.5998   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4488   -0.9090    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774   -1.4284   -1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  1
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 17  2  1  0
 20  2  1  0
 15  5  1  0
 15  9  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  6
  6 33  1  1
  7 34  1  0
  7 35  1  0
  8 36  1  0
 10 37  1  0
 10 38  1  0
 11 39  1  6
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 16 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  6
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  6
 23 54  1  0
 23 55  1  0
 24 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3beta)-3,21-Dihydroxypregn-5-en-20-one	ChEBI
(3b)-3,21-Dihydroxypregn-5-en-20-one	Generator
(3Β)-3,21-dihydroxypregn-5-en-20-one	Generator
(3b)-3,21-Dihydroxy-pregn-5-en-20-one	HMDB
3b,21-Dihydroxy-5-pregnen-20-one	HMDB
3b,21-Dihydroxy-pregn-5-en-20-one	HMDB
5-Pregnen-3.beta.,21-diol-20-one	HMDB
5-Pregnen-3b,21-diol-20-one	HMDB
5-Pregnen-3beta,21-diol-20-one	HMDB
Oprea1_642453	HMDB
Pregn-5-ene-3b,21-diol-20-one	HMDB

Chemical Formula

C₂₁H₃₂O₃

Average Molecular Weight

332.477

Monoisotopic Molecular Weight

332.23514489

IUPAC Name

2-hydroxy-1-[(1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]ethan-1-one

Traditional Name

21-hydroxypregnenolone

CAS Registry Number

1164-98-3

SMILES

[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C

InChI Identifier

InChI=1S/C21H32O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1

InChI Key

MOIQRAOBRXUWGN-WPWXJNKXSA-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

21-hydroxysteroid
Progestogin-skeleton
Pregnane-skeleton
20-oxosteroid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Oxosteroid
Delta-5-steroid
Alpha-hydroxy ketone
Cyclic alcohol
Secondary alcohol
Ketone
Organic oxygen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

3beta-hydroxy steroid (CHEBI:28043 )
21-hydroxy steroid (CHEBI:28043 )
hydroxypregnenolone (CHEBI:28043 )
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives (LMST02030167 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0004026)

Cellular substructure

Excreta

Biofluid or Excreta

Urine (PMID: 14709852)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0004026)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0004026)

Source

Endogenous

Endogenous (HMDB: HMDB0004026)

Animal

Animal (HMDB: HMDB0004026)

Exogenous

Food

Food (HMDB: HMDB0004026)

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: HMDB0004026)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0004026)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0004026)
Steroidogenesis (PathBank: SMP0063672)

Disease pathway

Apparent Mineralocorticoid Excess Syndrome (PathBank: SMP0120649)
3-beta-Hydroxysteroid Dehydrogenase Deficiency (PathBank: SMP0120650)
Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia Due to 17 alpha-Hydroxylase Deficiency (PathBank: SMP0120672)
11-beta-Hydroxylase Deficiency (CYP11B1) (PathBank: SMP0120858)
Corticosterone Methyl Oxidase I Deficiency (CMO I) (PathBank: SMP0120860)
Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH (HMDB: HMDB0004026)
Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH (PathBank: SMP0120470)
21-Hydroxylase Deficiency (CYP21) (PathBank: SMP0120640)
17-alpha-Hydroxylase Deficiency (CYP17) (PathBank: SMP0120849)
Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia Due to 21-Hydroxylase Deficiency (PathBank: SMP0120450)
Corticosterone Methyl Oxidase II Deficiency (CMO II) (PathBank: SMP0120642)

Lipid metabolism pathway (HMDB: HMDB0004026)

Cellular process

Cell signaling (HMDB: HMDB0004026)

Biochemical process

Lipid transport (HMDB: HMDB0004026)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0004026)

Molecular messenger

Hormone (HMDB: HMDB0004026)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0004026)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	MetCCS_train_neg	185.892	30932474
[M-H]-	Not Available	185.892	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000272
[M+H]+	Not Available	190.519	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000272

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.045 g/L	ALOGPS
logP	3.22	ALOGPS
logP	2.76	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	13.86	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	95.46 m³·mol⁻¹	ChemAxon
Polarizability	38.84 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]+	179.964	31661259
DarkChem	[M-H]-	176.814	31661259
DeepCCS	[M-2H]-	213.997	30932474
DeepCCS	[M+Na]+	188.555	30932474
AllCCS	[M+H]+	184.8	32859911
AllCCS	[M+H-H2O]+	182.1	32859911
AllCCS	[M+NH4]+	187.3	32859911
AllCCS	[M+Na]+	188.0	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	188.5	32859911
AllCCS	[M+HCOO]-	189.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	6.5 minutes	32390414
Predicted by Siyang on May 30, 2022	13.8502 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.15 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2537.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	257.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	194.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	434.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	562.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	599.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	133.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1116.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	441.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1450.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	346.7 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	420.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	329.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	346.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	38.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
21-Hydroxypregnenolone	[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	2387.5	Standard polar	33892256
21-Hydroxypregnenolone	[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	2857.8	Standard non polar	33892256
21-Hydroxypregnenolone	[H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@@H](O)CC[C@]12C	2989.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
21-Hydroxypregnenolone,1TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3021.1	Semi standard non polar	33892256
21-Hydroxypregnenolone,1TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	3023.6	Semi standard non polar	33892256
21-Hydroxypregnenolone,1TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	2967.5	Semi standard non polar	33892256
21-Hydroxypregnenolone,1TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	2982.5	Semi standard non polar	33892256
21-Hydroxypregnenolone,2TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO[Si](C)(C)C	3038.3	Semi standard non polar	33892256
21-Hydroxypregnenolone,2TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3036.7	Semi standard non polar	33892256
21-Hydroxypregnenolone,2TMS,isomer #3	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3047.0	Semi standard non polar	33892256
21-Hydroxypregnenolone,2TMS,isomer #4	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO)O[Si](C)(C)C	3003.7	Semi standard non polar	33892256
21-Hydroxypregnenolone,2TMS,isomer #5	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO)O[Si](C)(C)C	2982.9	Semi standard non polar	33892256
21-Hydroxypregnenolone,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3067.9	Semi standard non polar	33892256
21-Hydroxypregnenolone,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3080.7	Standard non polar	33892256
21-Hydroxypregnenolone,3TMS,isomer #1	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CCC2=C(CO[Si](C)(C)C)O[Si](C)(C)C	3364.3	Standard polar	33892256
21-Hydroxypregnenolone,3TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3058.9	Semi standard non polar	33892256
21-Hydroxypregnenolone,3TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3014.9	Standard non polar	33892256
21-Hydroxypregnenolone,3TMS,isomer #2	C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O[Si](C)(C)C)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=CO[Si](C)(C)C)O[Si](C)(C)C	3388.5	Standard polar	33892256
21-Hydroxypregnenolone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3307.5	Semi standard non polar	33892256
21-Hydroxypregnenolone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](C(=O)CO)[C@@]4(C)CC[C@@H]32)C1	3280.3	Semi standard non polar	33892256
21-Hydroxypregnenolone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3273.6	Semi standard non polar	33892256
21-Hydroxypregnenolone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3245.8	Semi standard non polar	33892256
21-Hydroxypregnenolone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3565.0	Semi standard non polar	33892256
21-Hydroxypregnenolone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3611.0	Semi standard non polar	33892256
21-Hydroxypregnenolone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	3555.8	Semi standard non polar	33892256
21-Hydroxypregnenolone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(CO)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3556.3	Semi standard non polar	33892256
21-Hydroxypregnenolone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3488.7	Semi standard non polar	33892256
21-Hydroxypregnenolone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3845.3	Semi standard non polar	33892256
21-Hydroxypregnenolone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3772.0	Standard non polar	33892256
21-Hydroxypregnenolone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)=C1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3645.2	Standard polar	33892256
21-Hydroxypregnenolone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3799.7	Semi standard non polar	33892256
21-Hydroxypregnenolone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3673.4	Standard non polar	33892256
21-Hydroxypregnenolone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	3656.7	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

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

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Detected and Quantified	2.9 +/- 0.8 umol/mmol creatinine	Newborn (0-30 days old)	Not Specified	Normal	14709852	details
Urine	Detected and Quantified	0.04 +/- 0.02 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	14709852	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023281

KNApSAcK ID

Not Available

Chemspider ID

216208

KEGG Compound ID

C05485

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

21-Hydroxypregnenolone

METLIN ID

7002

PubChem Compound

247020

PDB ID

Not Available

ChEBI ID

28043

Food Biomarker Ontology

Not Available

VMH ID

M00605

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Daniewski, Andrzej Robert; Wojciechowska, Wanda. Preparation of 5-pregnene-3b, 21-diol-20-one. Pol. (1987), 4 pp.

Material Safety Data Sheet (MSDS)

Not Available

General References

Kaufmann SH, Sinterhauf K, Lommer D: Alternative pathways in human corticosteroid biosynthesis. J Steroid Biochem. 1980 Jun;13(6):599-605. [PubMed:6247575 ]
Iudaev NA, Afinogenova SA: [Pathways of corticosteroid biosynthesis in human adrenals (Itsenko-Cushing disease)]. Biokhimiia. 1976 Sep;41(9):1619-27. [PubMed:974176 ]
Shackleton CH, Homoki J, Taylor NF: A paradox: elevated 21-hydroxypregnenolone production in newborns with 21-hydroxylase deficiency. Steroids. 1987 Apr-May;49(4-5):295-311. [PubMed:3502660 ]
Guerami A, Varner MW, Shackleton CH, MacDonald PC, Casey ML: Origin of deoxycorticosterone and deoxycorticosterone sulfate in human pregnancy: absence of steroid 21-sulfatase activity in sulfatase-deficient placenta. J Steroid Biochem. 1988 Jan;29(1):57-62. [PubMed:3347051 ]
Dehennin L, Nahoul K, Scholler R: Steroid 21-hydroxylation by human preovulatory follicles from stimulated cycles: a mass spectrometrical study of deoxycorticosterone, 21-hydroxypregnenolone and 11-deoxycortisol in follicular fluid. J Steroid Biochem. 1987 Mar;26(3):337-43. [PubMed:3495701 ]
Kaufmann SH, Sinterhauf K, Lommer D: 21-Hydroxylation of pregnenolone by microsomal preparations of rat and human adrenals. J Steroid Biochem. 1980 Jan;13(1):101-3. [PubMed:7382480 ]

Enzymes

Enzyme Details

1. 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 1

General function:: Involved in 3-beta-hydroxy-delta5-steroid dehydrogenase activity
Specific function:: 3-beta-HSD is a bifunctional enzyme, that catalyzes the oxidative conversion of Delta(5)-ene-3-beta-hydroxy steroid, and the oxidative conversion of ketosteroids. The 3-beta-HSD enzymatic system plays a crucial role in the biosynthesis of all classes of hormonal steroids. Efficiently catalyzes the transformation of pregnenolone to progesterone, 17-alpha-hydroxypregnenolone to 17-alpha-hydroxyprogesterone, DHEA to 4-androstenedione, dihydrotestosterone to 5-alpha-androstane-3 beta,17 beta-diol, dehydroepiandrosterone to androstenedione and 5-alpha-androstan-3 beta,17 beta-diol to 5-alpha-dihydrotestosterone.
Gene Name:: HSD3B1
Uniprot ID:: P14060
Molecular weight:: 42251.25

Reactions

21-Hydroxypregnenolone + NAD → Deoxycorticosterone + NADH + Hydrogen Ion	details

Enzyme Details

2. 3 beta-hydroxysteroid dehydrogenase/Delta 5-->4-isomerase type 2

General function:: Involved in 3-beta-hydroxy-delta5-steroid dehydrogenase activity
Specific function:: 3-beta-HSD is a bifunctional enzyme, that catalyzes the oxidative conversion of Delta(5)-ene-3-beta-hydroxy steroid, and the oxidative conversion of ketosteroids. The 3-beta-HSD enzymatic system plays a crucial role in the biosynthesis of all classes of hormonal steroids.
Gene Name:: HSD3B2
Uniprot ID:: P26439
Molecular weight:: 42051.845

Reactions

21-Hydroxypregnenolone + NAD → Deoxycorticosterone + NADH + Hydrogen Ion	details

Enzyme Details

3. Cytochrome P450 21-hydroxylase

General function:: Involved in monooxygenase activity
Specific function:: Not Available
Gene Name:: P450-CYP21B
Uniprot ID:: Q16874
Molecular weight:: 56000.9

Enzyme Details

4. Cytochrome P450, family 21, subfamily A, polypeptide 2

General function:: Involved in monooxygenase activity
Specific function:: Not Available
Gene Name:: CYP21A2
Uniprot ID:: Q08AG9
Molecular weight:: 55972.9

Enzyme Details

5. Steroid 21-hydroxylase

General function:: Not Available
Specific function:: Specifically catalyzes the 21-hydroxylation of steroids. Required for the adrenal synthesis of mineralocorticoids and glucocorticoids.
Gene Name:: CYP21A2
Uniprot ID:: P08686
Molecular weight:: 56000.94

Reactions

Pregnenolone + Reduced acceptor + Oxygen → 21-Hydroxypregnenolone + Acceptor + Water	details

Showing metabocard for 21-Hydroxypregnenolone (HMDB0004026)

MOL for HMDB0004026 (21-Hydroxypregnenolone)

3D MOL for HMDB0004026 (21-Hydroxypregnenolone)

3D SDF for HMDB0004026 (21-Hydroxypregnenolone)

3D-SDF for HMDB0004026 (21-Hydroxypregnenolone)

PDB for HMDB0004026 (21-Hydroxypregnenolone)

3D PDB for HMDB0004026 (21-Hydroxypregnenolone)

SMILES for HMDB0004026 (21-Hydroxypregnenolone)

INCHI for HMDB0004026 (21-Hydroxypregnenolone)

Structure for HMDB0004026 (21-Hydroxypregnenolone)

3D Structure for HMDB0004026 (21-Hydroxypregnenolone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

Enzymes

Reactions

Reactions

Reactions