3-phenylpropionic acid (CHEBI:28631)

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CHEBI:28631 - 3-phenylpropionic acid

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ChEBI Name	3-phenylpropionic acid

ChEBI ID	CHEBI:28631

Definition	A monocarboxylic acid that is propionic acid substituted at position 3 by a phenyl group.

Stars	This entity has been manually annotated by the ChEBI Team.

Secondary ChEBI IDs	CHEBI:26002, CHEBI:43112, CHEBI:8103, CHEBI:26005

Supplier Information	ChemicalBook:CB91236032, eMolecules:13745944, ZINC000011888589

Download	Molfile XML SDF

more structures >>

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21 21 0 0 0 0 999 V2000

-0.0782 -1.8355 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0

-0.2203 -0.5950 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.2073 -2.5296 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.4920 -1.9875 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0

-2.6463 -0.7499 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0

-1.5162 -0.0574 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0

2.6690 1.8279 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0

2.6690 3.0479 0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0

3.6813 1.2215 0.4332 O 0 0 0 0 0 0 0 0 0 0 0 0

1.5024 1.0953 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0

0.9702 0.1490 0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0

0.8493 -2.2411 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.0926 -3.4259 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.3130 -2.4916 -0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0

-3.5781 -0.3512 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0

-1.6469 0.8462 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0

4.3851 1.6455 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0

0.7057 1.7866 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0

1.7680 0.5202 -1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0

0.7299 0.7252 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0

1.7493 -0.5569 1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0

1 2 4 0 0 0 0

2 11 1 0 0 0 0

3 1 4 0 0 0 0

4 3 4 0 0 0 0

4 5 4 0 0 0 0

5 6 4 0 0 0 0

6 2 4 0 0 0 0

10 7 1 0 0 0 0

8 7 2 0 0 0 0

9 7 1 0 0 0 0

11 10 1 0 0 0 0

1 12 1 0 0 0 0

3 13 1 0 0 0 0

4 14 1 0 0 0 0

5 15 1 0 0 0 0

6 16 1 0 0 0 0

9 17 1 0 0 0 0

10 18 1 0 0 0 0

10 19 1 0 0 0 0

11 20 1 0 0 0 0

11 21 1 0 0 0 0

M END): 20 ms

reading 21 atoms

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21 atoms created

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Wikipedia	License
[object Object]
Read full article at Wikipedia

Formula

C9H10O2

Net Charge

Average Mass

150.17450

Monoisotopic Mass

150.06808

InChI

InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)

InChIKey

XMIIGOLPHOKFCH-UHFFFAOYSA-N

SMILES

OC(=O)CCc1ccccc1

Metabolite of Species	Details
Escherichia coli (NCBI:txid562)	See: PubMed

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

Biological Role(s):	plant metabolite Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms. antifungal agent An antimicrobial agent that destroys fungi by suppressing their ability to grow or reproduce. human metabolite Any mammalian metabolite produced during a metabolic reaction in humans (Homo sapiens).

View more via ChEBI Ontology

ChEBI Ontology
Outgoing	3-phenylpropionic acid (CHEBI:28631) has functional parent propionic acid (CHEBI:30768) 3-phenylpropionic acid (CHEBI:28631) has role antifungal agent (CHEBI:35718) 3-phenylpropionic acid (CHEBI:28631) has role human metabolite (CHEBI:77746) 3-phenylpropionic acid (CHEBI:28631) has role plant metabolite (CHEBI:76924) 3-phenylpropionic acid (CHEBI:28631) is a benzenes (CHEBI:22712) 3-phenylpropionic acid (CHEBI:28631) is a monocarboxylic acid (CHEBI:25384) 3-phenylpropionic acid (CHEBI:28631) is conjugate acid of 3-phenylpropionate (CHEBI:51057)

Incoming	2-aminobenzoylacetic acid (CHEBI:131950) has functional parent 3-phenylpropionic acid (CHEBI:28631) 3-(2,5-dimethoxyphenyl)propanoic acid (CHEBI:166656) has functional parent 3-phenylpropionic acid (CHEBI:28631) 3-(3,4-dihydroxyphenyl)propanoic acid (CHEBI:48400) has functional parent 3-phenylpropionic acid (CHEBI:28631) 3-(p-nitrophenyl)propanoic acid (CHEBI:90321) has functional parent 3-phenylpropionic acid (CHEBI:28631) 3-hydroxy-3-phenylpropionic acid (CHEBI:19929) has functional parent 3-phenylpropionic acid (CHEBI:28631) 3-phenylbutyric acid (CHEBI:166657) has functional parent 3-phenylpropionic acid (CHEBI:28631) 3-phenylpropanoyl-CoA (CHEBI:85675) has functional parent 3-phenylpropionic acid (CHEBI:28631) 3-phenylpropionate ester (CHEBI:50791) has functional parent 3-phenylpropionic acid (CHEBI:28631) methyl 3-phenylpropanoate (CHEBI:89875) has functional parent 3-phenylpropionic acid (CHEBI:28631) propyl dihydroferulate (CHEBI:78758) has functional parent 3-phenylpropionic acid (CHEBI:28631) 3-phenylpropionate (CHEBI:51057) is conjugate base of 3-phenylpropionic acid (CHEBI:28631)

IUPAC Name

3-phenylpropanoic acid

Synonyms	Sources
3-Phenyl-propionic acid	KEGG COMPOUND
3-Phenylpropanoic acid	KEGG COMPOUND
3-phenylpropionic acid	ChemIDplus
3-phenylpropionic acid	KEGG COMPOUND
3-Phenylpropionsäure	ChEBI
3PP	DrugBank
benzenepropanoic acid	ChemIDplus
benzenepropionic acid	NIST Chemistry WebBook
benzylacetic acid	ChemIDplus
β-phenylpropionic acid	NIST Chemistry WebBook
dihydrocinnamic acid	NIST Chemistry WebBook
HYDROCINNAMIC ACID	PDBeChem
Hydrozimtsäure	ChEBI
Phenylpropanoate	KEGG COMPOUND

Manual Xrefs	Databases
3-PHENYLPROPIONATE	MetaCyc
C05629	KEGG COMPOUND
DB02024	DrugBank
ECMDB00764	ECMDB
HCI	PDBeChem
HMDB0000764	HMDB
Phenylpropanoic_acid	Wikipedia
View more database links

Registry Numbers	Types	Sources
102198	Gmelin Registry Number	Gmelin
501-52-0	CAS Registry Number	KEGG COMPOUND
501-52-0	CAS Registry Number	ChemIDplus
501-52-0	CAS Registry Number	NIST Chemistry WebBook
907515	Reaxys Registry Number	Reaxys

Citations	Types	Sources
18062653	PubMed citation	Europe PMC
20972783	PubMed citation	Europe PMC
23470767	PubMed citation	Europe PMC
24216280	PubMed citation	Europe PMC

Last Modified

28 November 2022

CHEBI:28631 - 3-phenylpropionic acid

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