Summary

IMPPAT Phytochemical identifier: IMPHY006935

Phytochemical name: 3-(2-Hydroxyphenyl)propanoic acid

Synonymous chemical names:
melilotic acid

External chemical identifiers:
CID:873, ChEBI:16104, ZINC:ZINC000000153019, FDASRS:CN1RK42MAD, SureChEMBL:SCHEMBL35529, MolPort-000-141-753

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Chemical structure information

SMILES:
OC(=O)CCc1ccccc1O

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

InChIKey:
CJBDUOMQLFKVQC-UHFFFAOYSA-N

DeepSMILES:
OC=O)CCcccccc6O

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: 0.469

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Chemical structure download