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CHEBI:145760 - 7β-hydroxy-3-oxo-5α-cholan-24-oic acid

ChEBI IDCHEBI:145760
ChEBI Name7β-hydroxy-3-oxo-5α-cholan-24-oic acid
Stars
ASCII Name7beta-hydroxy-3-oxo-5alpha-cholan-24-oic acid
DefinitionA bile acid that is 5α-cholan-24-oic acid carrying an oxo group at position 3 and a hydroxy group at position 7β.
Last Modified20 February 2020
Submittermwilliams
DownloadsMolfile
FormulaC24H38O4
Net Charge0
Average Mass390.564
Monoisotopic Mass390.27701
SMILES[H][C@]12CC(=O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCC(=O)O)[C@]1([H])[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/h14-15,17-20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17-,18+,19+,20+,22+,23+,24-/m1/s1
InChIKeyKNVADAPHVNKTEP-VKBRWASDSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
7β-hydroxy-3-oxo-5α-cholan-24-oic acid (CHEBI:145760) is a 3-oxo-5α-steroid (CHEBI:13601)
7β-hydroxy-3-oxo-5α-cholan-24-oic acid (CHEBI:145760) is a 5α-cholanic acids (CHEBI:36246)
7β-hydroxy-3-oxo-5α-cholan-24-oic acid (CHEBI:145760) is a 7β-hydroxy steroid (CHEBI:35349)
7β-hydroxy-3-oxo-5α-cholan-24-oic acid (CHEBI:145760) is a bile acid (CHEBI:3098)
IUPAC Name 
7β-hydroxy-3-oxo-5α-cholan-24-oic acid
Synonyms  Source
(5α,7β)-7-hydroxy-3-oxo-cholan-24-oic acidChEBI
7-hydroxy-3-oxocholanoic acidHMDB
(5α,7β)-7-hydroxy-3-oxo-cholanoic acidHMDB
7-hydroxy-3-oxo-(5α,7β)-cholan-24-Oic acidHMDB
Manual XrefsDatabases
HMDB0000460HMDB
FDB022058FooDB
Registry NumbersSources
CAS:77059-13-3HMDB
Citations