Structure Database (LMSD)

Common Name
21-hydroxypregnenolone
Systematic Name
3β,21-dihydroxypregn-5-en-20-one
Synonyms
  • (3beta)-3,21-dihydroxypregn-5-en-20-one
  • 21-Hydroxypregnenolone
LM ID
LMST02030167
Formula
C21H32O3
Exact Mass
Calculate m/z
332.235145
Sum Composition
ST 21:2;O3
Status
Active
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Classification

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

String Representations

InChiKey (Click to copy)
MOIQRAOBRXUWGN-WPWXJNKXSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1([C@]3(CC[C@@H]1C(=O)CO)[H])C

Other Databases

KEGG ID
C05485
HMDB ID
HMDB0004026
CHEBI ID
28043
PubChem CID
247020

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 343.51
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.06
Molar Refractivity 94.29

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Updated at
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