LIPID MAPS

Structure Database (LMSD)

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Systematic Name

methyl 3α,6β,15α-trihydroxy-5β-cholan-24-oate

Synonyms

LM ID

LMST04010482

Formula

C₂₅H₄₂O₅

Exact Mass

Calculate m/z

422.303226

Sum Composition

ST 25:1;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)

FVIUOKLAIJAHHC-PIVAPCMGSA-N

InChi (Click to copy)

InChI=1S/C25H42O5/c1-14(5-6-22(29)30-4)18-13-21(28)23-16-12-20(27)19-11-15(26)7-9-24(19,2)17(16)8-10-25(18,23)3/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19+,20-,21+,23-,24-,25-/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(OC)=O)C

Calculated Physicochemical Properties

Heavy Atoms 30

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 432.93

Topological Polar Surface Area 86.99

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 5

logP 4.40

Molar Refractivity 115.95

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Created at

6th Aug 2026

Updated at