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CHEBI:82678 - 3β-hydroxy-7-oxo-5β-cholan-24-oic acid

ChEBI IDCHEBI:82678
ChEBI Name3β-hydroxy-7-oxo-5β-cholan-24-oic acid
Stars
ASCII Name3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid
DefinitionA monohydroxy-5β-cholanic acid that is (5β)-cholan-24-oic acid substituted by β-hydroxy and oxo groups at positions 3 and 7 respectively.
Last Modified12 August 2014
SubmitterSteve
DownloadsMolfile
FormulaC24H38O4
Net Charge0
Average Mass390.564
Monoisotopic Mass390.27701
SMILES[H][C@]12CC(=O)[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCC(=O)O)[C@@]1(C)CC[C@H](O)C2
InChIInChI=1S/C24H38O4/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/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,22+,23+,24-/m1/s1
InChIKeyDXOCDBGWDZAYRQ-QCXZXCEPSA-N
ChEBI Ontology
Outgoing Relation(s)
3β-hydroxy-7-oxo-5β-cholan-24-oic acid (CHEBI:82678) is a monohydroxy-5β-cholanic acid (CHEBI:36260)
3β-hydroxy-7-oxo-5β-cholan-24-oic acid (CHEBI:82678) is a oxo-5β-cholanic acid (CHEBI:25753)
3β-hydroxy-7-oxo-5β-cholan-24-oic acid (CHEBI:82678) is conjugate acid of 3β-hydroxy-7-oxo-5β-cholan-24-oate (CHEBI:78603)
Incoming Relation(s)
3β-hydroxy-7-oxo-5β-cholan-24-oate (CHEBI:78603) is conjugate base of 3β-hydroxy-7-oxo-5β-cholan-24-oic acid (CHEBI:82678)
IUPAC Name 
(3β,5β)-3-hydroxy-7-oxocholan-24-oic acid
Manual XrefsDatabases
LMST04010151LIPID MAPS
Registry NumbersSources
Reaxys:3222784Reaxys