Summary

IMPPAT Phytochemical identifier: IMPHY006602

Phytochemical name: Methyl 4-hydroxy-3,5-dimethoxybenzoate

Synonymous chemical names:
methyl syringate, syringic acid methyl ester

External chemical identifiers:
CID:70164, ChEMBL:CHEMBL1236122, ChEBI:45820, ZINC:ZINC000000394334, FDASRS:W5A196MP8A, SureChEMBL:SCHEMBL159392, MolPort-000-555-513

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Chemical structure information

SMILES:
COC(=O)c1cc(OC)c(c(c1)OC)O

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

InChIKey:
ZMXJAEGJWHJMGX-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccOC))ccc6)OC)))O

Functional groups:
cC(=O)OC, cO, cOC

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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: 0.321

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Chemical structure download