Summary

IMPPAT Phytochemical identifier: IMPHY016733

Phytochemical name: Methyl sorbate

Synonymous chemical names:
methyl (e,e)-2,4-hexadienoate

External chemical identifiers:
CID:5323650, ChEMBL:CHEMBL250421, ZINC:ZINC000001665895, FDASRS:J3048615R1, SureChEMBL:SCHEMBL166359, MolPort-003-960-161

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Chemical structure information

SMILES:
C/C=C/C=C/C(=O)OC

InChI:
InChI=1S/C7H10O2/c1-3-4-5-6-7(8)9-2/h3-6H,1-2H3/b4-3+,6-5+

InChIKey:
KWKVAGQCDSHWFK-VNKDHWASSA-N

DeepSMILES:
C/C=C/C=C/C=O)OC

Functional groups:
C/C=C/C=C/C(=O)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acid esters

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 1.397

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Chemical structure download