EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:186850 - 3alpha,7alpha,12alpha-Trihydroxy-5beta-24E-cholesten-26-oic acid

ChEBI IDCHEBI:186850
ChEBI Name3alpha,7alpha,12alpha-Trihydroxy-5beta-24E-cholesten-26-oic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H44O5
Net Charge0
Average Mass448.644
Monoisotopic Mass448.31887
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)CC/C=C(\C)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C27H44O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h7,15,17-24,28-30H,5-6,8-14H2,1-4H3,(H,31,32)/b16-7+/t15-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyVXQOOUCCLSSSSV-JUXNRBFSSA-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-5beta-24E-cholesten-26-oic acid (CHEBI:186850) is a bile acid (CHEBI:3098)
IUPAC Name 
(E,6R)-2-methyl-6-[(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]hept-2-enoic acid
Manual XrefsDatabases
4447325ChemSpider
LMST04030064LIPID MAPS
Registry NumbersSources
CAS:5226-26-6ChemIDplus