LIPID MAPS

Structure Database (LMSD)

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Common Name

Allolithocholic acid

Systematic Name

3α-Hydroxy-5α-cholan-24-oic Acid

Synonyms

AlloLCA

LM ID

LMST04010005

Formula

C₂₄H₄₀O₃

Exact Mass

Calculate m/z

376.297745

Sum Composition

ST 24:1;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

SMEROWZSTRWXGI-NWFSOSCSSA-N

InChi (Click to copy)

InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19-,20+,21+,23+,24-/m1/s1

SMILES (Click to copy)

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

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Analysis of metabolic profiles of bile acids in urine using a lipophilic anion exchanger and computerized gas-liquid chromatorgaphy-mass spectrometry.,
J Lipid Res, 1977

Pubmed ID: 864325