Summary

IMPPAT Phytochemical identifier: IMPHY013079

Phytochemical name: beta-Bulnesene

Synonymous chemical names:
beta-bulnesene

External chemical identifiers:
CID:12302131

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Chemical structure information

SMILES:
CC1CCC2=C(C)CCC(=C(C)C)CC12

InChI:
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12,15H,5-9H2,1-4H3

InChIKey:
XUTBNOJXXIWRCB-UHFFFAOYSA-N

DeepSMILES:
CCCCC=CC)CCC=CC)C))CC%107

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC=C2CCCC2C1

Scaffold Graph/Node level:
CC1CCCC2CCCC2C1

Scaffold Graph level:
CC1CCCC2CCCC2C1

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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: Guaiane sesquiterpenoids

NP-Likeness score: 2.461

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Chemical structure download