EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:186608 - 3beta-Hydroxychola-5,7-dien-24-oic Acid

ChEBI IDCHEBI:186608
ChEBI Name3beta-Hydroxychola-5,7-dien-24-oic Acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H36O3
Net Charge0
Average Mass372.549
Monoisotopic Mass372.26645
SMILES[H][C@@]12CC[C@]([H])([C@H](C)CCC(=O)O)[C@@]1(C)CC[C@@]1([H])C2=CC=C2C[C@@H](O)CC[C@@]21C
InChIInChI=1S/C24H36O3/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/h5-6,15,17,19-21,25H,4,7-14H2,1-3H3,(H,26,27)/t15-,17+,19-,20+,21+,23+,24-/m1/s1
InChIKeyUBBPXHZUVZMTRS-CJIKWYIWSA-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)
3beta-Hydroxychola-5,7-dien-24-oic Acid (CHEBI:186608) is a bile acid (CHEBI:3098)
IUPAC Name 
(4R)-4-[(3S,9S,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Manual XrefsDatabases
LMST04010433LIPID MAPS
4447262ChemSpider