LIPID MAPS

Structure Database (LMSD)

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Common Name

16alpha-hydroxypregnenolone

Systematic Name

3β,16α-dihydroxypregn-5-en-20-one

Synonyms

(3beta,16alpha)-3,16-dihydroxypregn-5-en-20-one
16-alpha-Hydroxypregnenolone

LM ID

LMST02030172

Formula

C₂₁H₃₂O₃

Exact Mass

Calculate m/z

332.235145

Sum Composition

ST 21:2;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ZAKJZPQDUPCXSD-YRWKUUEZSA-N

InChi (Click to copy)

InChI=1S/C21H32O3/c1-12(22)19-18(24)11-17-15-5-4-13-10-14(23)6-8-20(13,2)16(15)7-9-21(17,19)3/h4,14-19,23-24H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,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(C[C@@H](O)[C@@H]1C(=O)C)[H])C

References

Other Databases

KEGG ID

C06390

HMDB ID

HMDB0000315

CHEBI ID

771

PubChem CID

6452574

Calculated Physicochemical Properties

Heavy Atoms 24

Rings 4

Aromatic Rings 0

Rotatable Bonds 1

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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