LIPID MAPS

Structure Database (LMSD)

Download as... MDLMOL SDF CSV TSV PNG SVG

Systematic Name

methyl 3α-hydroxy-6β-acetyloxy-5β-cholan-24-oate

Synonyms

LM ID

LMST04010478

Formula

C₂₇H₄₄O₅

Exact Mass

Calculate m/z

448.318876

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

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)

ISRYGIVWDXXXFF-RKZWNQAOSA-N

InChi (Click to copy)

InChI=1S/C27H44O5/c1-16(6-9-25(30)31-5)20-7-8-21-19-15-24(32-17(2)28)23-14-18(29)10-12-27(23,4)22(19)11-13-26(20,21)3/h16,18-24,29H,6-15H2,1-5H3/t16-,18-,19+,20-,21+,22+,23+,24-,26-,27-/m1/s1

SMILES (Click to copy)

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

Calculated Physicochemical Properties

Heavy Atoms 32

Rings 4

Aromatic Rings

Rotatable Bonds 7

Van der Waals Molecular Volume 464.89

Topological Polar Surface Area 72.83

Hydrogen Bond Donors 1

Hydrogen Bond Acceptors 5

logP 5.71

Molar Refractivity 123.60

Admin

Created at

6th Aug 2026

Updated at