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CHEBI:83036 - 7α-hydroxy-3-oxo-4-cholestenoic acid

ChEBI IDCHEBI:83036
ChEBI Name7α-hydroxy-3-oxo-4-cholestenoic acid
Stars
ASCII Name7alpha-hydroxy-3-oxo-4-cholestenoic acid
DefinitionA cholestanoid that is cholest-4-en-26-oic acid substituted by an α-hydroxy group at position 7 and an oxo group at position 3. It is an intermediate metabolite in the bile acid synthesis.
Secondary ChEBI IDCHEBI:81016
Last Modified19 October 2016
Submitternamrata
DownloadsMolfile
FormulaC27H42O4
Net Charge0
Average Mass430.629
Monoisotopic Mass430.30831
SMILES[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3([H])[C@H](C)CCCC(C)C(=O)O)[C@]1([H])[C@H](O)CC1=CC(=O)CC[C@@]12C
InChIInChI=1S/C27H42O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h14,16-17,20-24,29H,5-13,15H2,1-4H3,(H,30,31)/t16-,17?,20-,21+,22+,23-,24+,26+,27-/m1/s1
InChIKeySATGKQGFUDXGAX-MYWFJNCASA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) - PubMed (19996111)
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)
7α-hydroxy-3-oxo-4-cholestenoic acid (CHEBI:83036) has role human metabolite (CHEBI:77746)
7α-hydroxy-3-oxo-4-cholestenoic acid (CHEBI:83036) is a 3-oxo-Δ4 steroid (CHEBI:47909)
7α-hydroxy-3-oxo-4-cholestenoic acid (CHEBI:83036) is a 7α-hydroxy steroid (CHEBI:36843)
7α-hydroxy-3-oxo-4-cholestenoic acid (CHEBI:83036) is a cholestanoid (CHEBI:50401)
7α-hydroxy-3-oxo-4-cholestenoic acid (CHEBI:83036) is a monocarboxylic acid (CHEBI:25384)
7α-hydroxy-3-oxo-4-cholestenoic acid (CHEBI:83036) is a steroid acid (CHEBI:47891)
7α-hydroxy-3-oxo-4-cholestenoic acid (CHEBI:83036) is conjugate acid of 7α-hydroxy-3-oxo-4-cholestenoate (CHEBI:133803)
Incoming Relation(s)
7α-hydroxy-3-oxo-4-cholestenoate (CHEBI:133803) is conjugate base of 7α-hydroxy-3-oxo-4-cholestenoic acid (CHEBI:83036)
IUPAC Name 
7α-hydroxy-3-oxocholest-4-en-26-oic acid
Synonym  Source
7-HocaChemIDplus
Manual XrefsDatabases
HMDB0012458HMDB
Registry NumbersSources
Reaxys:6349859Reaxys
CAS:115538-85-7ChemIDplus
Citations