CHEBI:11893 - 3α,12α-dihydroxy-7-oxo-5β-cholanate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3α,12α-dihydroxy-7-oxo-5β-cholanate
ChEBI ID CHEBI:11893
ChEBI ASCII Name 3alpha,12alpha-dihydroxy-7-oxo-5beta-cholanate
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C24H37O5
Net Charge -1
Average Mass 405.54758
Monoisotopic Mass 405.26465
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)/p-1/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
InChIKey RHCPKKNRWFXMAT-RRWYKFPJSA-M
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-cholanate (CHEBI:11893) is a 7-oxo steroid (CHEBI:47789)
3α,12α-dihydroxy-7-oxo-5β-cholanate (CHEBI:11893) is a bile acid anion (CHEBI:36235)
3α,12α-dihydroxy-7-oxo-5β-cholanate (CHEBI:11893) is conjugate base of 3α,12α-dihydroxy-7-oxo-5β-cholanic acid (CHEBI:16390)
Incoming 3α,12α-dihydroxy-7-oxo-5β-cholanic acid (CHEBI:16390) is conjugate acid of 3α,12α-dihydroxy-7-oxo-5β-cholanate (CHEBI:11893)
IUPAC Name
3α,12α-dihydroxy-7-oxo-5β-cholan-24-oate
Synonym Source
3α,12α-dihydroxy-7-oxo-5β-cholanate UniProt
Last Modified
17 December 2014