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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3β-hydroxy-7-oxo-5β-cholan-24-oic acid
ChEBI ID CHEBI:82678
ChEBI ASCII Name 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid
Definition A monohydroxy-5β-cholanic acid that is (5β)-cholan-24-oic acid substituted by β-hydroxy and oxo groups at positions 3 and 7 respectively.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C24H38O4
Net Charge 0
Average Mass 390.55610
Monoisotopic Mass 390.27701
InChI InChI=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
InChIKey DXOCDBGWDZAYRQ-QCXZXCEPSA-N
SMILES C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O
ChEBI Ontology
Outgoing 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 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 Xref Database
LMST04010151 LIPID MAPS
View more database links
Registry Number Type Source
3222784 Reaxys Registry Number Reaxys
Last Modified
12 August 2014