Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004177

Phytochemical name: 3,4,5-Trimethoxybenzoic acid

Synonymous chemical names:
eudesmic-acid, 3,4,5-trimethoxybenzoic-acid, 3,4,5-trimethoxy benzoic acid

External chemical identifiers:
CID:CID_8357, ChEMBL:CHEMBL377172, ChEBI:CHEBI:454991, ZINC:ZINC000000347833, FDASRS:V5C9H0SC9F, SureChEMBL:SCHEMBL6592, MolPort-000-871-568

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)C(=O)O

InChI:
InChI=1S/C10H12O5/c1-13-7-4-6(10(11)12)5-8(14-2)9(7)15-3/h4-5H,1-3H3,(H,11,12)

InChIKey:
SJSOFNCYXJUNBT-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))OC))))C=O)O

Functional groups:
cOC, cC(=O)O

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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: 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: 0.328

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Chemical structure download