CHEBI:58734 - (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oate
ChEBI ID CHEBI:58734
ChEBI ASCII Name (25R)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate
Definition Conjugate base of (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
Download Molfile XML SDF
Formula C27H45O5
Net Charge -1
Average Mass 449.64320
Monoisotopic Mass 449.32725
InChI InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/p-1/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey CNWPIIOQKZNXBB-WBYPBBSPSA-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@H](O)C2)[C@H](C)CCC[C@@H](C)C([O-])=O
ChEBI Ontology
Outgoing (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oate (CHEBI:58734) is a bile acid anion (CHEBI:36235)
(25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oate (CHEBI:58734) is conjugate base of (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:48043)
Incoming (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:48043) is conjugate acid of (25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oate (CHEBI:58734)
IUPAC Name
(25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oate
Synonyms Sources
(25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oate UniProt
(3α,5β,7α,12α,25R)-3,7,12-trihydroxycholestan-26-oate ChEBI
Last Modified
20 April 2015