Summary

IMPPAT Phytochemical identifier: IMPHY013784

Phytochemical name: Butyl gallate

Synonymous chemical names:
n-butyl gallate

External chemical identifiers:
CID:14128, ChEMBL:CHEMBL494005, ZINC:ZINC000001665979, FDASRS:67HZ41U710, SureChEMBL:SCHEMBL35913, MolPort-001-789-640

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Chemical structure information

SMILES:
CCCCOC(=O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C11H14O5/c1-2-3-4-16-11(15)7-5-8(12)10(14)9(13)6-7/h5-6,12-14H,2-4H2,1H3

InChIKey:
XOPOEBVTQYAOSV-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)cccO)ccc6)O))O

Functional groups:
cC(=O)OC, 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: 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: Shikimic acids and derivatives, Simple phenolic acids

NP-Likeness score: 0.533

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Chemical structure download