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InChI=1S/CH4O/c1-2/h2H,1H3
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ChEBI
> Main
CHEBI:72563 - (3
S
,4
S
)-3-hydroxy-4-methyloctanoic acid
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ChEBI Ontology
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ChEBI Name
(3
S
,4
S
)-3-hydroxy-4-methyloctanoic acid
ChEBI ID
CHEBI:72563
ChEBI ASCII Name
(3S,4S)-3-hydroxy-4-methyloctanoic acid
Definition
A hydroxy fatty acid that is caprylic (octanoic) acid substituted at positions 3 and 4 by hydroxy and methyl grous respectively.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C9H18O3
Net Charge
0
Average Mass
174.23740
Monoisotopic Mass
174.12559
InChI
InChI=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
InChIKey
GUXUIBFKSWOPEY-YUMQZZPRSA-N
SMILES
CCCC[C@H](C)[C@@H](O)CC(O)=O
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
(3
S
,4
S
)-3-hydroxy-4-methyloctanoic acid (
CHEBI:72563
)
has functional parent
octanoic acid (
CHEBI:28837
)
(3
S
,4
S
)-3-hydroxy-4-methyloctanoic acid (
CHEBI:72563
)
is a
branched-chain fatty acid (
CHEBI:35819
)
(3
S
,4
S
)-3-hydroxy-4-methyloctanoic acid (
CHEBI:72563
)
is a
hydroxy fatty acid (
CHEBI:24654
)
(3
S
,4
S
)-3-hydroxy-4-methyloctanoic acid (
CHEBI:72563
)
is a
medium-chain fatty acid (
CHEBI:59554
)
Incoming
arenamide B (
CHEBI:65434
)
has functional parent
(3
S
,4
S
)-3-hydroxy-4-methyloctanoic acid (
CHEBI:72563
)
IUPAC Name
(3
S
,4
S
)-3-hydroxy-4-methyloctanoic acid
Synonym
Source
3-hydroxy-4-methyloctanoic acid
ChEBI
Registry Number
Type
Source
10429019
Reaxys Registry Number
Reaxys
Last Modified
21 February 2013