Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012303

Phytochemical name: Octyl gallate

Synonymous chemical names:
n-octyl gallate, octyl gallate

External chemical identifiers:
CID:CID_61253, ChEMBL:CHEMBL277346, ChEBI:CHEBI:83631, ZINC:ZINC000001632635, FDASRS:079IIA2811, SureChEMBL:SCHEMBL36234, MolPort-001-789-644

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Chemical structure information

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

InChI:
InChI=1S/C15H22O5/c1-2-3-4-5-6-7-8-20-15(19)11-9-12(16)14(18)13(17)10-11/h9-10,16-18H,2-8H2,1H3

InChIKey:
NRPKURNSADTHLJ-UHFFFAOYSA-N

DeepSMILES:
CCCCCCCCOC=O)cccO)ccc6)O))O

Functional groups:
cC(=O)OC, cO

Link to spectral information:
MSBNK-Eawag-EQ1091056, MSBNK-Eawag-EQ1091057, MSBNK-Eawag-EQ1091058, MSBNK-Eawag-EQ1091059, MSBNK-LCSB-LU059354, MSBNK-LCSB-LU059352, MSBNK-LCSB-LU059353, MSBNK-LCSB-LU059356, MSBNK-Eawag-EQ1091055, MSBNK-LCSB-LU059351, MSBNK-LCSB-LU059355, MSBNK-Eawag-EQ1091054, MSBNK-Eawag-EQ1091052, MSBNK-Eawag-EQ1091051, MSBNK-Eawag-EQ1091009, MSBNK-Eawag-EQ1091008, MSBNK-Eawag-EQ1091007, MSBNK-Eawag-EQ1091006, MSBNK-Eawag-EQ1091005, MSBNK-Eawag-EQ1091004, MSBNK-Eawag-EQ1091003, MSBNK-Eawag-EQ1091002, MSBNK-Eawag-EQ1091001, MSBNK-Eawag-EQ1091053

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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: 0.554

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Chemical structure download