Summary

IMPPAT Phytochemical identifier: IMPHY012592

Phytochemical name: (+)-Endo-beta-bergamotene

Synonymous chemical names:
beta-bergamotene, β-bergamotene

External chemical identifiers:
CID:12300073, ChEBI:61678, ZINC:ZINC000062612248

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Chemical structure information

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

InChIKey:
DGZBGCMPRYFWFF-KKUMJFAQSA-N

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