CHEBI:18402 - 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid
ChEBI ID CHEBI:18402
ChEBI ASCII Name 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
Definition A steroid acid that is 5β-cholestan-26-oic acid which is substituted by hydroxy groups as the 3α, 7α, and 12α positions.
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:20219, CHEBI:11897, CHEBI:11898, CHEBI:1698, CHEBI:20220, CHEBI:29092
Supplier Information ZINC000001530031
Download Molfile XML SDF
Formula C27H46O5
Net Charge 0
Average Mass 450.65110
Monoisotopic Mass 450.33452
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)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey CNWPIIOQKZNXBB-VCVMUKOKSA-N
SMILES C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) See: DOI
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 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402) has parent hydride 5β-cholestane (CHEBI:35517)
3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402) has role human metabolite (CHEBI:77746)
3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402) is a 12α-hydroxy steroid (CHEBI:36846)
3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402) is a 3α-hydroxy steroid (CHEBI:36835)
3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402) is a 7α-hydroxy steroid (CHEBI:36843)
3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402) is a hydroxy monocarboxylic acid (CHEBI:35868)
3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402) is a steroid acid (CHEBI:47891)
3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402) is conjugate acid of 3α,7α,12α-trihydroxy-5β-cholestan-26-oate(1−) (CHEBI:85674)
Incoming 3α,7α,12α-trihydroxy-5β-cholestan-26-oyl-CoA (CHEBI:15493) has functional parent 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402)
S-(3α,7α,12α-trihydroxy-5β-cholestan-26-oyl)-4ʼ-phosphopantetheine (CHEBI:132322) has functional parent 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402)
(25R)-3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:48043) is a 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402)
(25S)-3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:48044) is a 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402)
3α,7α,12α-trihydroxy-5β-cholestan-26-oate(1−) (CHEBI:85674) is conjugate base of 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402)
IUPAC Name
3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid
Synonyms Sources
(3α,5β,7α,12α)-3,7,12-trihydroxycholestan-26-oic acid ChemIDplus
3,7,12-trihydroxycholestan-26-oic acid ChemIDplus
coprocholic acid HMDB
Manual Xrefs Databases
C04722 KEGG COMPOUND
HMDB0000601 HMDB
HMDB0003873 HMDB
LMST04030001 LIPID MAPS
View more database links
Registry Numbers Types Sources
5384623 Reaxys Registry Number Reaxys
547-98-8 CAS Registry Number KEGG COMPOUND
547-98-8 CAS Registry Number ChemIDplus
Last Modified
30 June 2016