Summary

IMPPAT Phytochemical identifier: IMPHY003243

Phytochemical name: 3-(3,4-Dihydroxyphenyl)propionic acid

Synonymous chemical names:
3-(3,4-dihydroxyphenyl)propanoic acid, dihydrocaffeic acid, hydrocaffeic acid

External chemical identifiers:
CID:348154, ChEMBL:CHEMBL136927, ChEBI:48400, ZINC:ZINC000000388044, FDASRS:MSW0228VUB, SureChEMBL:SCHEMBL245530, MolPort-001-790-947

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Chemical structure information

SMILES:
OC(=O)CCc1ccc(c(c1)O)O

InChI:
InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)

InChIKey:
DZAUWHJDUNRCTF-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCcccccc6)O))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: 0.942

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Chemical structure download