EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:185992 - 3alpha,7alpha,12alpha-trihydroxy-27-carboxymethyl-5beta-cholestan-26-oic acid

ChEBI IDCHEBI:185992
ChEBI Name3alpha,7alpha,12alpha-trihydroxy-27-carboxymethyl-5beta-cholestan-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H48O7
Net Charge0
Average Mass508.696
Monoisotopic Mass508.34000
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCC(CCC(=O)O)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C29H48O7/c1-16(5-4-6-17(27(35)36)7-10-25(33)34)20-8-9-21-26-22(15-24(32)29(20,21)3)28(2)12-11-19(30)13-18(28)14-23(26)31/h16-24,26,30-32H,4-15H2,1-3H3,(H,33,34)(H,35,36)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,28+,29-/m1/s1
InChIKeyCQHKNYMWDYUNDN-WDNAKNDTSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
3alpha,7alpha,12alpha-trihydroxy-27-carboxymethyl-5beta-cholestan-26-oic acid (CHEBI:185992) is a bile acid (CHEBI:3098)
IUPAC Name 
2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]pentanedioic acid
Manual XrefsDatabases
7826647ChemSpider
LMST04080001LIPID MAPS
Registry NumbersSources
CAS:82583-52-6ChemIDplus