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CHEBI:71616 - (25S)-cholestenoic acid

ChEBI IDCHEBI:71616
ChEBI Name(25S)-cholestenoic acid
Stars
ASCII Name(25S)-cholestenoic acid
DefinitionA cholestanoid that is (25S)-cholest-5-en-26-oic acid bearing a 3β-hydroxy substituent.
Last Modified12 August 2021
SubmitterSteve
DownloadsMolfile
FormulaC27H44O3
Net Charge0
Average Mass416.646
Monoisotopic Mass416.32905
SMILES[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1([H])[C@H](C)CCC[C@H](C)C(=O)O
InChIInChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18+,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKeyWVXOMPRLWLXFAP-DDMWTQRYSA-N
Roles Classification
Chemical Roles:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
(25S)-cholestenoic acid (CHEBI:71616) is a 3β-hydroxycholest-5-en-26-oic acid (CHEBI:81014)
(25S)-cholestenoic acid (CHEBI:71616) is conjugate acid of (25S)-cholestenoate (CHEBI:71567)
Incoming Relation(s)
(25S)-3β-hydroxy-5-cholesten-26-oyl-CoA (CHEBI:84576) has functional parent (25S)-cholestenoic acid (CHEBI:71616)
(25S)-cholestenoate (CHEBI:71567) is conjugate base of (25S)-cholestenoic acid (CHEBI:71616)
IUPAC Name 
(25S)-3β-hydroxycholest-5-en-26-oic acid
Synonym  Source
(3β,25S)-3-hydroxycholest-5-en-26-oic acidChEBI
Manual XrefsDatabases
LMST04030219LIPID MAPS
8177572ChemSpider
Registry NumbersSources
Reaxys:10043380Reaxys
Citations