LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

3-Oxocholic acid

Systematic Name

3-oxo-7α,12α-dihydroxy-5β-cholan-24-oic Acid

Synonyms

3-Dehydrocholic acid
3-ketoCA
3-Ketocholic acid

LM ID

LMST04010443

Formula

C₂₄H₃₈O₅

Exact Mass

Calculate m/z

406.271925

Sum Composition

ST 24:2;O5

Status

Active

Show lipids differing only in stereochemistry/bond geometry

View MassBank spectra

Main

Classification

String Representations

InChiKey (Click to copy)

OEKUSRBIIZNLHZ-DJDNIQJZSA-N

InChi (Click to copy)

InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-20,22,26-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1

SMILES (Click to copy)

[C@@]12([H])[C@H](O)C[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=O)O)CC[C@@]21[H]

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Clostridium perfringens (#1502)

Clostridia (#186801)

Identification of 7alpha-, 12alpha-dihydroxy-3-oxo cholanoic acid as the major degradation product from cholic by C. perfringens,
J Steroid Biochem, 1978

Pubmed ID: 207931