Summary

IMPPAT Phytochemical identifier: IMPHY016054

Phytochemical name: trans-alpha-Bergamotene

Synonymous chemical names:
alpha-trans-bergamotene, trans- α -bergamotene, trans-alpha bergamotene, trans-alpha-bergamotene, trans-α -bergamotene, trans-α-bergamoten, trans-α-bergamotene, trans-α-bergamotene(bicyclo[3.1.1]hept-2-ene,2,6-dimethyl-6-(4-methyl-3-pentenyl), trans‐α‐bergamotene, trans−α-bergamotene, α trans bergamotene, α-trans-bergamotene

External chemical identifiers:
CID:6429302, ChEBI:62756, ZINC:ZINC000059587970, FDASRS:599TK2712C, SureChEMBL:SCHEMBL1052322

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Chemical structure information

SMILES:
CC(=CCC[C@]1(C)[C@H]2CC=C([C@@H]1C2)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/t13-,14-,15+/m0/s1

InChIKey:
YMBFCQPIMVLNIU-SOUVJXGZSA-N

DeepSMILES:
CC=CCC[C@]C)[C@H]CC=C[C@@H]6C6))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