Summary

IMPPAT Phytochemical identifier: IMPHY006335

Phytochemical name: 7-Methoxy-2H-1,3-benzodioxole-5-carboxylic acid

Synonymous chemical names:
me ether-3-hydroxy-4,5-methylenedioxybenzoic acid, myristicic acid

External chemical identifiers:
CID:607309, ChEBI:173960, ZINC:ZINC000014489944, SureChEMBL:SCHEMBL4938172, MolPort-005-306-836

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Chemical structure information

SMILES:
COc1cc(cc2c1OCO2)C(=O)O

InChI:
InChI=1S/C9H8O5/c1-12-6-2-5(9(10)11)3-7-8(6)14-4-13-7/h2-3H,4H2,1H3,(H,10,11)

InChIKey:
AOHAPDDBNAPPIN-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OCO5))))))C=O)O

Functional groups:
c1cOCO1, cC(=O)O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenolic acids (C6-C1)

NP Classifier Class: Simple phenolic acids

NP-Likeness score: 0.643

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Chemical structure download