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CHEBI:73676 - 3-deoxychenodeoxycholic acid

ChEBI IDCHEBI:73676
ChEBI Name3-deoxychenodeoxycholic acid
Stars
DefinitionA monohydroxy-5β-cholanic acid in which the hydroxy group is located at the 7α-position. A structural derivative of the bile acid, chenodeoxycholic acid.
Last Modified29 April 2014
SubmitterRebecca Foulger
DownloadsMolfile
FormulaC24H40O3
Net Charge0
Average Mass376.581
Monoisotopic Mass376.29775
SMILES[H][C@@]12CCCC[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/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKeyJVMCMMXFADJQKU-MMSVWBHPSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
3-deoxychenodeoxycholic acid (CHEBI:73676) has role human metabolite (CHEBI:77746)
3-deoxychenodeoxycholic acid (CHEBI:73676) is a 7α-hydroxy steroid (CHEBI:36843)
3-deoxychenodeoxycholic acid (CHEBI:73676) is a bile acid (CHEBI:3098)
3-deoxychenodeoxycholic acid (CHEBI:73676) is a monohydroxy-5β-cholanic acid (CHEBI:36260)
IUPAC Name 
(5β,7α)-7-hydroxycholan-24-oic acid
Synonyms  Source
3-deoxy-CDCASUBMITTER
3-deoxyCDCASUBMITTER
7α-hydroxy-5β-cholanic acidChEBI
7α-hydroxy-5β-cholan-24-oic acidHMDB
Manual XrefsDatabases
HMDB0002492HMDB
Registry NumbersSources
Reaxys:3217764Reaxys
Citations