LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3β-hydroxy-cholesta-5,22E-dien-7- one

Synonyms

LM ID

LMST01010641

Formula

C₂₇H₄₂O₂

Exact Mass

Calculate m/z

398.318481

Sum Composition

ST 27:3;O2

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Cliona copiosa (#395614)

Demospongiae (#6042)

New Steroidal Hydroxyketones and Closely Related Diols from the Marine Sponge Cliona copiosa,
J Nat Prod, 2004

DOI: 10.1021/np50089a005

String Representations

InChiKey (Click to copy)

OEUNIWGBYMEXOA-GXZPRZHNSA-N

InChi (Click to copy)

InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h6,8,16-18,20-23,25,28H,7,9-15H2,1-5H3/b8-6+/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)/C=C/CC(C)C)CC[C@@]4([H])[C@]3([H])C(=O)C=C2C[C@@H](O)C1

Other Databases

PubChem CID

45047079

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 4

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 435.88

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 6.63

Molar Refractivity 119.86

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Created at

28th Oct 2026

Updated at