Structure Database (LMSD)

Common Name
17-Hydroxypregnenolone sulfate
Systematic Name
Synonyms
LM ID
LMST05020021
Formula
C21H32O6S
Exact Mass
Calculate m/z
412.191962
Sum Composition
ST 21:2;O3;S
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Sources of 17 alpha-hydroxypregnenolone and its sulfate in human pregnancy.,
J Clin Endocrinol Metab, 1978
Pubmed ID: 262765

String Representations

InChiKey (Click to copy)
OMOKWYAQVYBHMG-TVWVXWENSA-N
InChi (Click to copy)
InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15-,16+,17-,18-,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@](O)(C(=O)C)CC[C@@]21[H])[H]

Other Databases

HMDB ID
HMDB0000416
CHEBI ID
89454
PubChem CID
152971

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 388.39
Topological Polar Surface Area 100.90
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 6
logP 5.28
Molar Refractivity 104.69

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Created at
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Updated at
17th Sep 2024