Summary

IMPPAT Phytochemical identifier: IMPHY014830

Phytochemical name: Bergamotene

Synonymous chemical names:
bergamotene, bergamotene@, β-bergamotene *

External chemical identifiers:
CID:521569

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Chemical structure information

SMILES:
CC(=CCCC1(C)C2CCC(=C)C1C2)C

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

InChIKey:
DGZBGCMPRYFWFF-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC)CCCC=C)C6C6))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC1C2

Scaffold Graph/Node level:
CC1CCC2CC1C2

Scaffold Graph level:
CC1CCC2CC1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Bergamotane sesquiterpenoids

NP-Likeness score: 3.451

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Chemical structure download