Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002035

Phytochemical name: (E)-alpha-bisabolene

Synonymous chemical names:
α-bisabolene, trans-α-bisabolene, α-bisabolene*, (e)-alpha-bisabolene, trans-alpha-bisabolene, (E)-alpha-bisabolene, α-bisabolen

External chemical identifiers:
CID:CID_5315468, ChEBI:CHEBI:49242, SureChEMBL:SCHEMBL108707

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Chemical structure information

SMILES:
CC(=CC/C=C(/C1CCC(=CC1)C)\C)C

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

InChIKey:
YHBUQBJHSRGZNF-VGOFMYFVSA-N

DeepSMILES:
CC=CC/C=C/CCCC=CC6))C)))))\C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Bisabolane sesquiterpenoids

NP-Likeness score: 2.65

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Chemical structure download