LIPID MAPS

Structure Database (LMSD)

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Common Name

3beta,17alpha,21-Trihydroxy-pregnenone

Systematic Name

3β,17α,21-Trihydroxy-pregn-5-en-20-one

Synonyms

3b,17a,21-Trihydroxy-Pregnenone

LM ID

LMST02030141

Formula

C₂₁H₃₂O₄

Exact Mass

Calculate m/z

348.23006

Sum Composition

ST 21:2;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JNHJGXQUDOYJAK-IYRCEVNGSA-N

InChi (Click to copy)

InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1

SMILES (Click to copy)

[C@@H]1(O)CC2[C@@](C)([C@@]3([H])CC[C@]4(C)[C@@](O)(C(=O)CO)CC[C@@]4([H])[C@]3([H])CC=2)CC1

Other Databases

KEGG ID

C05487

HMDB ID

HMDB0006762

CHEBI ID

27832

PubChem CID

192735

Calculated Physicochemical Properties

Heavy Atoms 25

Rings 4

Aromatic Rings 0

Rotatable Bonds 2

Van der Waals Molecular Volume 352.30

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 3.46

Molar Refractivity 96.27

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