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InChI=1S/CH4O/c1-2/h2H,1H3
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> Main
CHEBI:48526 - hydratropic acid
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ChEBI Name
hydratropic acid
ChEBI ID
CHEBI:48526
Definition
A 2-arylpropionic acid carrying a phenyl group at position 2. It is a metabolite of α-methylstyrene (AMS), a volatile hydrocarbon.
Stars
This entity has been manually annotated by the ChEBI Team.
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Formula
C9H10O2
Net Charge
0
Average Mass
150.17450
Monoisotopic Mass
150.06808
InChI
InChI=1S/C9H10O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-7H,1H3,(H,10,11)
InChIKey
YPGCWEMNNLXISK-UHFFFAOYSA-N
SMILES
CC(C(O)=O)c1ccccc1
Roles Classification
Chemical Role
(s):
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Br
o
nsted base).
(via
oxoacid
)
Biological Role
(s):
human xenobiotic metabolite
Any human metabolite produced by metabolism of a xenobiotic compound in humans.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
hydratropic acid (
CHEBI:48526
)
has functional parent
phenylacetic acid (
CHEBI:30745
)
hydratropic acid (
CHEBI:48526
)
has role
human xenobiotic metabolite (
CHEBI:76967
)
hydratropic acid (
CHEBI:48526
)
is a
2-arylpropionic acid (
CHEBI:16333
)
Incoming
2-(3-hydroxyphenyl)propionic acid (
CHEBI:131432
)
has functional parent
hydratropic acid (
CHEBI:48526
)
tropic acid (
CHEBI:30765
)
has functional parent
hydratropic acid (
CHEBI:48526
)
ximoprofen (
CHEBI:48521
)
has functional parent
hydratropic acid (
CHEBI:48526
)
(
R
)-hydratropic acid (
CHEBI:43035
)
is a
hydratropic acid (
CHEBI:48526
)
(
S
)-hydratropic acid (
CHEBI:48527
)
is a
hydratropic acid (
CHEBI:48526
)
IUPAC Name
2-phenylpropanoic acid
Synonyms
Sources
(±)-Hydratropasäure
ChEBI
(±)-hydratropic acid
ChEBI
2-phenylpropionic acid
NIST Chemistry WebBook
α-methylbenzeneacetic acid
NIST Chemistry WebBook
α-methylphenylacetic acid
NIST Chemistry WebBook
α-phenylpropionic acid
NIST Chemistry WebBook
Hydratropasäure
ChEBI
Manual Xref
Database
HMDB0011743
HMDB
View more database links
Registry Numbers
Types
Sources
1863558
Beilstein Registry Number
Beilstein
1863558
Reaxys Registry Number
Reaxys
492-37-5
CAS Registry Number
ChemIDplus
492-37-5
CAS Registry Number
NIST Chemistry WebBook
506182
Gmelin Registry Number
Gmelin
Citations
Types
Sources
11159807
PubMed citation
Europe PMC
2865113
PubMed citation
Europe PMC
412331
PubMed citation
Europe PMC
939327
PubMed citation
Europe PMC
Last Modified
14 November 2016