LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Methyl-6β-acetoxy-3α,11α-dihydroxy-5β-cholan-24-olate

Synonyms

LM ID

LMST04010489

Formula

C₂₇H₄₄O₆

Exact Mass

Calculate m/z

464.313791

Sum Composition

ST 27:2;O6

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)

NWAFXLMCQXDDSI-WRRZORERSA-N

InChi (Click to copy)

InChI=1S/C27H44O6/c1-15(6-9-24(31)32-5)19-7-8-20-18-13-23(33-16(2)28)21-12-17(29)10-11-26(21,3)25(18)22(30)14-27(19,20)4/h15,17-23,25,29-30H,6-14H2,1-5H3/t15-,17-,18+,19-,20+,21+,22-,23-,25-,26+,27-/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])C[C@@H](OC(=O)C)[C@]2([H])C[C@H](O)C1

Calculated Physicochemical Properties

Heavy Atoms 33

Rings 4

Aromatic Rings

Rotatable Bonds 7

Van der Waals Molecular Volume 473.68

Topological Polar Surface Area 93.06

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 6

logP 4.97

Molar Refractivity 125.50

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Created at

27th Oct 2026

Updated at