Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID008195

Phytochemical name: Methyl farnesoate

Synonymous chemical names:
methyl trans,trans-farnesate, (e,e)-methyl farnesoate, (2e,6e)-methylfarnesoate

External chemical identifiers:
CID:CID_5275508, ChEMBL:CHEMBL171329, ChEBI:CHEBI:80535, ZINC:ZINC000005158524, SureChEMBL:SCHEMBL2023438

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Chemical structure information

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

InChI:
InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+

InChIKey:
NWKXNIPBVLQYAB-VDQVFBMKSA-N

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

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

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Farnesane sesquiterpenoids

NP-Likeness score: 1.927

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Chemical structure download