Summary

IMPPAT Phytochemical identifier: IMPHY014863

Phytochemical name: cis-alpha-Bergamotene

Synonymous chemical names:
cis-alpha-bergamotene, cis-α-bergamotene, cis-α-bergamotene*, α cis bergamotene, α-cis bergamotene, α-cis-bergamotene

External chemical identifiers:
CID:91753502

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Chemical structure information

SMILES:
CC(=CCCC1(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?/m1/s1

InChIKey:
YMBFCQPIMVLNIU-GRKKQISMSA-N

DeepSMILES:
CC=CCCCC)[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