LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Methyl-3α,11α-dihydroxy-5β-cholan-24-oate

Synonyms

LM ID

LMST04010490

Formula

C₂₅H₄₂O₄

Exact Mass

Calculate m/z

406.308311

Sum Composition

ST 25:1;O4

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)

GTEYYQBOGODZQG-DOKMBFQASA-N

InChi (Click to copy)

InChI=1S/C25H42O4/c1-15(5-10-22(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)23(18)21(27)14-25(19,20)3/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16-,17-,18+,19-,20+,21-,23-,24+,25-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])[C@H](O)C[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 29

Rings 4

Aromatic Rings

Rotatable Bonds 5

Van der Waals Molecular Volume 424.14

Topological Polar Surface Area 66.76

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 5.14

Molar Refractivity 114.05

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Created at

27th Oct 2026

Updated at