EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:50451 - 6-hydroxy-3,7-dimethyloctanoic acid

ChEBI IDCHEBI:50451
ChEBI Name6-hydroxy-3,7-dimethyloctanoic acid
Stars
DefinitionA hydroxy fatty acid that consists of caprylic acid bearing two additional methyl substituents at positions 3 and 7 as well as a hydroxy substituent at position 6.
Last Modified28 July 2014
SubmitterKirill Degtyarenko
DownloadsMolfile
FormulaC10H20O3
Net Charge0
Average Mass188.267
Monoisotopic Mass188.14124
SMILESCC(CCC(O)C(C)C)CC(=O)O
InChIInChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)
InChIKeyIQBGVZDRJBTLDN-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
6-hydroxy-3,7-dimethyloctanoic acid (CHEBI:50451) has functional parent octanoic acid (CHEBI:28837)
6-hydroxy-3,7-dimethyloctanoic acid (CHEBI:50451) is a hydroxy fatty acid (CHEBI:24654)
6-hydroxy-3,7-dimethyloctanoic acid (CHEBI:50451) is conjugate acid of 6-hydroxy-3,7-dimethyloctanoate (CHEBI:64223)
Incoming Relation(s)
(3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid (CHEBI:64265) is a 6-hydroxy-3,7-dimethyloctanoic acid (CHEBI:50451)
(3S,6R)-6-hydroxy-3,7-dimethyloctanoic acid (CHEBI:64269) is a 6-hydroxy-3,7-dimethyloctanoic acid (CHEBI:50451)
6-hydroxy-3,7-dimethyloctanoate (CHEBI:64223) is conjugate base of 6-hydroxy-3,7-dimethyloctanoic acid (CHEBI:50451)
IUPAC Name 
6-hydroxy-3,7-dimethyloctanoic acid
Manual XrefsDatabases
6-Hydroxy-37-dimethyloctanoateMetaCyc
LMFA01050370LIPID MAPS
C18067KEGG COMPOUND
Registry NumbersSources
Reaxys:1722781Reaxys