Summary

IMPPAT Phytochemical identifier: IMPHY010325

Phytochemical name: 3-Hydroxycinnamic acid

Synonymous chemical names:
m-coumaric acid

External chemical identifiers:
CID:637541, ChEMBL:CHEMBL98521, ChEBI:32357, ZINC:ZINC000000155996, FDASRS:KWJ2DDJ34H, SureChEMBL:SCHEMBL442408, MolPort-000-886-288

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Chemical structure information

SMILES:
OC(=O)/C=C/c1cccc(c1)O

InChI:
InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+

InChIKey:
KKSDGJDHHZEWEP-SNAWJCMRSA-N

DeepSMILES:
OC=O)/C=C/cccccc6)O

Functional groups:
c/C=C/C(=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: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.786

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Chemical structure download