LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Systematic Name

1β,3α,7α-Trihydroxy-5β-cholan-24-oic Acid

Synonyms

LM ID

LMST04010058

Formula

C₂₄H₄₀O₅

Exact Mass

Calculate m/z

408.287575

Sum Composition

ST 24:1;O5

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

GYUVAHWOVINGNE-RWXZXXAWSA-N

InChi (Click to copy)

InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,22+,23-,24+/m1/s1

SMILES (Click to copy)

[C@H]1(O)[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])[C@H](O)C[C@]2([H])C[C@H](O)C1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

1 beta-hydroxylated bile acids in the urine of healthy neonates.,
J Pediatr Gastroenterol Nutr, 1992

Pubmed ID: 1403443

Ptilinopus merrilli (#1390993)

Aves (#8782)

Biliary bile acids of fruit pigeons and doves (Columbiformes): presence of 1-beta-hydroxychenodeoxycholic acid and conjugation with glycine as well as taurine.,
J Lipid Res, 1994

Pubmed ID: 7868982