EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:87747 - 7α-hydroxy-3-oxochol-4-en-24-oate

ChEBI IDCHEBI:87747
ChEBI Name7α-hydroxy-3-oxochol-4-en-24-oate
Stars
ASCII Name7alpha-hydroxy-3-oxochol-4-en-24-oate
DefinitionA bile acid anion that is the conjugate base of 7α-hydroxy-3-oxochol-4-en-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified5 October 2015
Submitternhn
DownloadsMolfile
FormulaC24H35O4
Net Charge-1
Average Mass387.540
Monoisotopic Mass387.25408
SMILES[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)[O-])[C@]1([H])[C@H](O)CC1=CC(=O)CC[C@@]12C
InChIInChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h12,14,17-20,22,26H,4-11,13H2,1-3H3,(H,27,28)/p-1/t14-,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKeyCFLVYJJIZHNITM-NLXMLWGDSA-M
ChEBI Ontology
Outgoing Relation(s)
7α-hydroxy-3-oxochol-4-en-24-oate (CHEBI:87747) is a bile acid anion (CHEBI:36235)
7α-hydroxy-3-oxochol-4-en-24-oate (CHEBI:87747) is conjugate base of 7α-hydroxy-3-oxochol-4-en-24-oic acid (CHEBI:88109)
Incoming Relation(s)
7α-hydroxy-3-oxochol-4-en-24-oic acid (CHEBI:88109) is conjugate acid of 7α-hydroxy-3-oxochol-4-en-24-oate (CHEBI:87747)
IUPAC Name 
7α-hydroxy-3-oxochol-4-en-24-oate
UniProt Name  Source
7α-hydroxy-3-oxochol-4-en-24-oateUniProt
Citations