Summary

IMPPAT Phytochemical identifier: IMPHY001087

Phytochemical name: 3-(4-Hydroxyphenyl)propionic acid

Synonymous chemical names:
phloretic acid, phloretic-acid

External chemical identifiers:
CID:10394, ChEMBL:CHEMBL1172560, ChEBI:32980, ZINC:ZINC000008383206, FDASRS:6QNC6P18SR, SureChEMBL:SCHEMBL35486, MolPort-001-769-769

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Chemical structure information

SMILES:
OC(=O)CCc1ccc(cc1)O

InChI:
InChI=1S/C9H10O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5,10H,3,6H2,(H,11,12)

InChIKey:
NMHMNPHRMNGLLB-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCcccccc6))O

Functional groups:
CC(=O)O, cO

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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: 0.602

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Chemical structure download