Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003967

Phytochemical name: 3-Phenylpropionic acid

Synonymous chemical names:
hydrocinnamic acid, 3-phenylpropionic acid, 3-phenylpropanoic acid

External chemical identifiers:
CID:CID_107, ChEMBL:CHEMBL851, ChEBI:CHEBI:28631, ZINC:ZINC000000154564, FDASRS:5Q445IN5CU, SureChEMBL:SCHEMBL3419, MolPort-000-860-904

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Chemical structure information

SMILES:
OC(=O)CCc1ccccc1

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

DeepSMILES:
OC=O)CCcccccc6

Functional groups:
CC(=O)O

Link to spectral information:
MSBNK-Keio_Univ-KO001708, MSBNK-Keio_Univ-KO001707, MSBNK-Keio_Univ-KO001706, MSBNK-Keio_Univ-KO001709, MSBNK-EPA-ENTACT_AGILENT002327, MSBNK-EPA-ENTACT_AGILENT002326, MSBNK-BS-BS003136, MSBNK-GL_Sciences_Inc-GLS00016

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Phenylpropanoic acids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.139

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Chemical structure download