Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID012305

Phytochemical name: Propyl gallate

Synonymous chemical names:
Propyl gallate, propyl gallate, n-propyl gallate

External chemical identifiers:
CID:CID_4947, ChEMBL:CHEMBL7983, ChEBI:CHEBI:10607, ZINC:ZINC000001532172, FDASRS:8D4SNN7V92, SureChEMBL:SCHEMBL22630, MolPort-001-789-639

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Chemical structure information

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

InChI:
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

InChIKey:
ZTHYODDOHIVTJV-UHFFFAOYSA-N

DeepSMILES:
CCCOC=O)cccO)ccc6)O))O

Functional groups:
cC(=O)OC, cO

Link to spectral information:
MSBNK-Eawag-EQ1092156, MSBNK-Eawag-EQ1092157, MSBNK-Eawag-EQ1092158, MSBNK-Eawag-EQ1092159, MSBNK-Eawag-EQ1092155, MSBNK-LCSB-LU032352, MSBNK-LCSB-LU032353, MSBNK-LCSB-LU032356, MSBNK-LCSB-LU032355, MSBNK-LCSB-LU032351, MSBNK-Eawag-EQ1092154, MSBNK-LCSB-LU032354, MSBNK-Eawag-EQ1092152, MSBNK-Eawag-EQ1092151, MSBNK-Eawag-EQ1092109, MSBNK-Eawag-EQ1092108, MSBNK-Eawag-EQ1092107, MSBNK-Eawag-EQ1092106, MSBNK-Eawag-EQ1092105, MSBNK-Eawag-EQ1092104, MSBNK-Eawag-EQ1092103, MSBNK-Eawag-EQ1092102, MSBNK-Eawag-EQ1092101, MSBNK-Eawag-EQ1092153

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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: 0.462

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Chemical structure download