LIPID MAPS

Structure Database (LMSD)

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Systematic Name

methyl 3α,6β-dihydroxy-5β-cholan-14-en-24-oate

Synonyms

LM ID

LMST04010485

Formula

C₂₅H₄₀O₄

Exact Mass

Calculate m/z

404.292661

Sum Composition

ST 25:2;O4

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)

IKLFIEQVVSWOGI-VQGMTMMFSA-N

InChi (Click to copy)

InChI=1S/C25H40O4/c1-15(5-8-23(28)29-4)18-6-7-19-17-14-22(27)21-13-16(26)9-11-25(21,3)20(17)10-12-24(18,19)2/h7,15-18,20-22,26-27H,5-6,8-14H2,1-4H3/t15-,16-,17+,18-,20+,21+,22-,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)=CC[C@]4([H])[C@]([H])(C)CCC(OC)=O)C

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 421.50

Topological Polar Surface Area 66.76

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 5.06

Molar Refractivity 114.03

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Created at

6th Aug 2026

Updated at