Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000123

Phytochemical name: Farnesyl acetate

Synonymous chemical names:
a farnesyl acetate, (2E,6E)-Farnesyl acetate, (E,E)-farnesyl acetate, (e,e)-2,6-farnesyl acetate, Farnesyl acetate,trans-trans-, trans-trans-farnesyl acetate

External chemical identifiers:
CID:CID_638500, ChEMBL:CHEMBL3184169, ZINC:ZINC000001719908, FDASRS:D5ZJ1FOC2I, SureChEMBL:SCHEMBL133908, MolPort-002-135-206

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Chemical structure information

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

InChI:
InChI=1S/C17H28O2/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+

InChIKey:
ZGIGZINMAOQWLX-NCZFFCEISA-N

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

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS089101, MSBNK-RIKEN_ReSpect-PS089103

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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: 1.932

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Chemical structure download