Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002815

Phytochemical name: (3E,6Z)-3,7,11-trimethyldodeca-1,3,6,10-tetraene

Synonymous chemical names:
sesquicitronellene, (e,z)- α -farnesene, (e,z)-α-farnesene, (e,z)-alpha-farnesene, Sesquicitronellene

External chemical identifiers:
CID:CID_5353086, ChEBI:CHEBI:39240, ZINC:ZINC000062233804, FDASRS:3ZHF30A34I, SureChEMBL:SCHEMBL18493447

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Chemical structure information

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

InChI:
InChI=1S/C15H24/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9-10,12H,1,7-8,11H2,2-5H3/b14-10+,15-12-

InChIKey:
CXENHBSYCFFKJS-DZKMRSEMSA-N

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

Functional groups:
C=C/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: 2.774

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Chemical structure download