LIPID MAPS

Structure Database (LMSD)

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Systematic Name

3α,6β,15α-trihydroxy-5β-cholan-24-oic acid

Synonyms

LM ID

LMST04010481

Formula

C₂₄H₄₀O₅

Exact Mass

Calculate m/z

408.287576

Sum Composition

ST 24:1;O5

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Aspergillus minisclerotigenes (#656917)

Eurotiomycetes (#147545)

Ten undescribed derivatives of lithocholic acid produced by biotransformation and their anti-neuroinflammatory activity.,
Steroids, 2026

Pubmed ID: 42476486

DOI: 10.1016/j.steroids.2026.109834

String Representations

InChiKey (Click to copy)

ZBAVPRVECKYKJQ-IQMYTQCJSA-N

InChi (Click to copy)

InChI=1S/C24H40O5/c1-13(4-5-21(28)29)17-12-20(27)22-15-11-19(26)18-10-14(25)6-8-23(18,2)16(15)7-9-24(17,22)3/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16+,17-,18+,19-,20+,22-,23-,24-/m1/s1

SMILES (Click to copy)

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

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 4

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 415.63

Topological Polar Surface Area 97.99

Hydrogen Bond Donors 4

Hydrogen Bond Acceptors 5

logP 4.31

Molar Refractivity 111.57

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Created at

6th Aug 2026

Updated at