Summary

IMPPAT Phytochemical identifier: IMPHY009311

Phytochemical name: Pentyl 3,4,5-trihydroxybenzoate

Synonymous chemical names:
pentyl gallate

External chemical identifiers:
CID:487559, ChEMBL:CHEMBL494006, ZINC:ZINC000005973246, SureChEMBL:SCHEMBL505480

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Chemical structure information

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

InChI:
InChI=1S/C12H16O5/c1-2-3-4-5-17-12(16)8-6-9(13)11(15)10(14)7-8/h6-7,13-15H,2-5H2,1H3

InChIKey:
IIOADSXXVWNOSC-UHFFFAOYSA-N

DeepSMILES:
CCCCCOC=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: 0.589

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Chemical structure download