Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017314

Phytochemical name: trans-beta-Bergamotene

Synonymous chemical names:
β-trans bergamotene, trans-beta-Bergamotene

External chemical identifiers:
CID:CID_12300069

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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-SOUVJXGZSA-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