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

ChEBI IDCHEBI:18402
ChEBI Name3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid
Stars
ASCII Name3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
DefinitionA steroid acid that is 5β-cholestan-26-oic acid which is substituted by hydroxy groups as the 3α, 7α, and 12α positions.
Secondary ChEBI IDsCHEBI:1698, CHEBI:11897, CHEBI:11898, CHEBI:20219, CHEBI:20220, CHEBI:29092
Last Modified30 June 2016
DownloadsMolfile
FormulaC27H46O5
Net Charge0
Average Mass450.660
Monoisotopic Mass450.33452
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@H](C)CCCC(C)C(=O)O)[C@]1([H])[C@H](O)C2
InChIInChI=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
InChIKeyCNWPIIOQKZNXBB-VCVMUKOKSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - DOI (10.1038/nbt.2488)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
human metabolite  Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
S-(3α,7α,12α-trihydroxy-5β-cholestan-26-oyl)-4'-phosphopantetheine (CHEBI:132322) has functional parent 3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid (CHEBI:18402)
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)
(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  Source
(3α,5β,7α,12α)-3,7,12-trihydroxycholestan-26-oic acidChemIDplus
3,7,12-trihydroxycholestan-26-oic acidChemIDplus
coprocholic acidHMDB
Manual XrefsDatabases
C04722KEGG COMPOUND
LMST04030001LIPID MAPS
HMDB0003873HMDB
HMDB0000601HMDB
Registry NumbersSources
Reaxys:5384623Reaxys
CAS:547-98-8ChemIDplus
CAS:547-98-8KEGG COMPOUND