LIPID MAPS

Structure Database (LMSD)

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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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No other lipid differing only in stereochemistry/bond geometry found

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Main

Classification

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

References

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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