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CHEBI:72563 - (3S,4S)-3-hydroxy-4-methyloctanoic acid

ChEBI IDCHEBI:72563
ChEBI Name(3S,4S)-3-hydroxy-4-methyloctanoic acid
Stars
ASCII Name(3S,4S)-3-hydroxy-4-methyloctanoic acid
DefinitionA hydroxy fatty acid that is caprylic (octanoic) acid substituted at positions 3 and 4 by hydroxy and methyl grous respectively.
Last Modified21 February 2013
SubmitterSteve
DownloadsMolfile
FormulaC9H18O3
Net Charge0
Average Mass174.240
Monoisotopic Mass174.12559
SMILESCCCC[C@H](C)[C@@H](O)CC(=O)O
InChIInChI=1S/C9H18O3/c1-3-4-5-7(2)8(10)6-9(11)12/h7-8,10H,3-6H2,1-2H3,(H,11,12)/t7-,8-/m0/s1
InChIKeyGUXUIBFKSWOPEY-YUMQZZPRSA-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)
(3S,4S)-3-hydroxy-4-methyloctanoic acid (CHEBI:72563) has functional parent octanoic acid (CHEBI:28837)
(3S,4S)-3-hydroxy-4-methyloctanoic acid (CHEBI:72563) is a branched-chain fatty acid (CHEBI:35819)
(3S,4S)-3-hydroxy-4-methyloctanoic acid (CHEBI:72563) is a hydroxy fatty acid (CHEBI:24654)
(3S,4S)-3-hydroxy-4-methyloctanoic acid (CHEBI:72563) is a medium-chain fatty acid (CHEBI:59554)
Incoming Relation(s)
arenamide B (CHEBI:65434) has functional parent (3S,4S)-3-hydroxy-4-methyloctanoic acid (CHEBI:72563)
IUPAC Name 
(3S,4S)-3-hydroxy-4-methyloctanoic acid
Synonym  Source
3-hydroxy-4-methyloctanoic acidChEBI
Registry NumbersSources
Reaxys:10429019Reaxys