Summary

IMPPAT Phytochemical identifier: IMPHY004971

Phytochemical name: alpha-Bourbonene

Synonymous chemical names:
abourbonene, alpha-bourbonene, bourbonene, α-bourbonene

External chemical identifiers:
CID:530816, ChEBI:88649

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Chemical structure information

SMILES:
CC(C1CCC2(C1C1C(=CCC21)C)C)C

InChI:
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h5,9,11-14H,6-8H2,1-4H3

InChIKey:
FAIMMSRDTUMTQR-UHFFFAOYSA-N

DeepSMILES:
CCCCCCC5CC=CCC75)))C))))C)))))C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(C1)C1CCCC21

Scaffold Graph/Node level:
C1CC2C(C1)C1CCCC21

Scaffold Graph level:
C1CC2C(C1)C1CCCC21

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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: Bourbonane sesquiterpenoids

NP-Likeness score: 2.851

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Chemical structure download