LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3β-hydroxy-ergosta-5,22E-dien-7-one

Synonyms

LM ID

LMST01031397

Formula

C₂₈H₄₄O₂

Exact Mass

Calculate m/z

412.334131

Sum Composition

ST 28:3;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)

XVPOQMASFXVKPP-ORZGUDIVSA-N

InChi (Click to copy)

InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,16-19,21-24,26,29H,9-15H2,1-6H3/b8-7+/t18-,19+,21-,22+,23-,24-,26-,27-,28+/m0/s1

SMILES (Click to copy)

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

Other Databases

CHEBI ID

218887

PubChem CID

100942530

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 453.18

Topological Polar Surface Area 37.30

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 2

logP 6.88

Molar Refractivity 124.41

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Created at

28th Oct 2026

Updated at