LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Methyl-3α,11α,12β-trihydroxy-5β-cholan-24-olate

Synonyms

LM ID

LMST04010487

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 ochraceus (#40380)

Eurotiomycetes (#147545)

11α-hydroxylated derivatives of lithocholic acid produced by microbial biotransformation and their anti-aging effects.,
Steroids, 2026

Pubmed ID: 42906741

DOI: 10.1016/j.steroids.2026.109857

String Representations

InChiKey (Click to copy)

VWLSOZPXDGMIQI-QTTHHYIGSA-N

InChi (Click to copy)

InChI=1S/C25H42O5/c1-14(5-10-20(27)30-4)18-8-9-19-17-7-6-15-13-16(26)11-12-24(15,2)21(17)22(28)23(29)25(18,19)3/h14-19,21-23,26,28-29H,5-13H2,1-4H3/t14-,15-,16-,17+,18-,19+,21-,22+,23-,24+,25-/m1/s1

SMILES (Click to copy)

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

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

27th Oct 2026

Updated at