EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:85550 - 9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate

ChEBI IDCHEBI:85550
ChEBI Name9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate
Stars
ASCII Name9alpha-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate
DefinitionA steroid acid anion that is the conjugate base of 9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified25 July 2017
Submitternhn
DownloadsMolfile
FormulaC22H31O4
Net Charge-1
Average Mass359.486
Monoisotopic Mass359.22278
SMILES[H][C@@]12CC[C@]([H])([C@H](C)C(=O)[O-])[C@@]1(C)CC[C@@]1(O)[C@@]2([H])CCC2=CC(=O)CC[C@@]21C
InChIInChI=1S/C22H32O4/c1-13(19(24)25)16-6-7-17-18-5-4-14-12-15(23)8-9-21(14,3)22(18,26)11-10-20(16,17)2/h12-13,16-18,26H,4-11H2,1-3H3,(H,24,25)/p-1/t13-,16+,17-,18-,20+,21-,22+/m0/s1
InChIKeyJHVIIDLZSOMCBJ-MPITXTFFSA-M
ChEBI Ontology
Outgoing Relation(s)
9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate (CHEBI:85550) is a steroid acid anion (CHEBI:50160)
9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate (CHEBI:85550) is conjugate base of 9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid (CHEBI:85910)
Incoming Relation(s)
9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oic acid (CHEBI:85910) is conjugate acid of 9α-hydroxy-3-oxo-23,24-bisnorchol-4-en-22-oate (CHEBI:85550)
UniProt Name  Source
9α-hydroxy-3-oxochol-4-en-22-oateUniProt
Manual XrefsDatabases
CPD-13744MetaCyc
Citations