Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000546

Phytochemical name: Methyl geranate

Synonymous chemical names:
methyl geraniate, Methyl geranate, methyl geranate, methylgeranate, (e)-methyl geranate, methyl geraneate, methyl geranoate

External chemical identifiers:
CID:CID_5365910, ChEBI:CHEBI:166666, ZINC:ZINC000002003763, FDASRS:26YR95MGP2, SureChEMBL:SCHEMBL115233

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Chemical structure information

SMILES:
COC(=O)/C=C(/CCC=C(C)C)\C

InChI:
InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+

InChIKey:
ACOBBFVLNKYODD-CSKARUKUSA-N

DeepSMILES:
COC=O)/C=C/CCC=CC)C)))))\C

Functional groups:
COC(=O)/C=C(/C)C, CC=C(C)C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Acyclic monoterpenoids

NP-Likeness score: 2.232

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Chemical structure download