Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000766

Phytochemical name: alpha-Bergamotene

Synonymous chemical names:
α-bergamotene, (E)-alpha-bergamotene, bergamotene, alpha, alpha-bergamotene

External chemical identifiers:
CID:CID_86608, CID:CID_13889654, ChEBI:CHEBI:62755, SureChEMBL:SCHEMBL15797848

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Chemical structure information

SMILES:
CC(=CCCC1(C)C2CC=C(C1C2)C)C

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

InChIKey:
YMBFCQPIMVLNIU-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC)CCC=CC6C6))C)))))))))C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC(C1)C2

Scaffold Graph/Node level:
C1CC2CC(C1)C2

Scaffold Graph level:
C1CC2CC(C1)C2

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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: 3.391

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Chemical structure download