CHEBI:73676 - 3-deoxychenodeoxycholic acid

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ChEBI Name 3-deoxychenodeoxycholic acid
ChEBI ID CHEBI:73676
Definition A monohydroxy-5β-cholanic acid in which the hydroxy group is located at the 7α-position. A structural derivative of the bile acid, chenodeoxycholic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Rebecca Foulger
Supplier Information
Download Molfile XML SDF
Formula C24H40O3
Net Charge 0
Average Mass 376.57260
Monoisotopic Mass 376.29775
InChI InChI=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
InChIKey JVMCMMXFADJQKU-MMSVWBHPSA-N
SMILES [H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): human metabolite
Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Sources
3-deoxy-CDCA SUBMITTER
3-deoxyCDCA SUBMITTER
7α-hydroxy-5β-cholan-24-oic acid HMDB
7α-hydroxy-5β-cholanic acid ChEBI
Manual Xref Database
HMDB0002492 HMDB
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Registry Number Type Source
3217764 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
12718893 PubMed citation SUBMITTER
Last Modified
29 April 2014