CHEBI:16390 - 3α,12α-dihydroxy-7-oxo-5β-cholanic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3α,12α-dihydroxy-7-oxo-5β-cholanic acid
ChEBI ID CHEBI:16390
ChEBI ASCII Name 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanic acid
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:20210, CHEBI:1688, CHEBI:20209
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C24H38O5
Net Charge 0
Average Mass 406.55552
Monoisotopic Mass 406.27192
InChI InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
InChIKey RHCPKKNRWFXMAT-RRWYKFPJSA-N
SMILES [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])C(=O)C2)[C@H](C)CCC(O)=O
ChEBI Ontology
Outgoing 3α,12α-dihydroxy-7-oxo-5β-cholanic acid (CHEBI:16390) is a 7-oxo steroid (CHEBI:47789)
3α,12α-dihydroxy-7-oxo-5β-cholanic acid (CHEBI:16390) is a oxo-5β-cholanic acid (CHEBI:25753)
3α,12α-dihydroxy-7-oxo-5β-cholanic acid (CHEBI:16390) is conjugate acid of 3α,12α-dihydroxy-7-oxo-5β-cholanate (CHEBI:11893)
Incoming 3α,12α-dihydroxy-7-oxo-5β-cholanate (CHEBI:11893) is conjugate base of 3α,12α-dihydroxy-7-oxo-5β-cholanic acid (CHEBI:16390)
IUPAC Name
3α,12α-dihydroxy-7-oxo-5β-cholan-24-oic acid
Synonyms Sources
(3α,5β,12α)-3,12-dihydroxy-7-oxocholan-24-oic acid ChemIDplus
3α,12α-dihydroxy-7-keto-5β-cholanoic acid ChemIDplus
3alpha,12alpha-Dihydroxy-7-oxo-5beta-cholanate KEGG COMPOUND
3α,12α-diol-7-one-5β-cholanoic acid ChemIDplus
7-ketodeoxycholic acid ChemIDplus
7-oxodeoxycholic acid ChemIDplus
Manual Xrefs Databases
C04643 KEGG COMPOUND
LMST04010184 LIPID MAPS
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Registry Numbers Types Sources
3224679 Beilstein Registry Number Beilstein
911-40-0 CAS Registry Number ChemIDplus
Last Modified
04 August 2014