Summary
IMPPAT Phytochemical identifier: IMPHY014716
Phytochemical name: (1S,5S)-4,6-dimethyl-6-(4-methylpent-3-enyl)bicyclo[3.1.1]hept-3-ene
Synonymous chemical names:(z)- α -bergamotene, (z)-α -bergamotene, (z-alpha-bergamotene
External chemical identifiers:CID:6428986
Chemical structure information
SMILES:
CC(=CCCC1(C)[C@H]2CC=C([C@@H]1C2)C)CInChI:
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/s1InChIKey:
YMBFCQPIMVLNIU-ZYOSVBKOSA-NDeepSMILES:
CC=CCCCC)[C@H]CC=C[C@@H]6C6))C)))))))))CFunctional groups:
CC=C(C)C
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CC2CC(C1)C2Scaffold Graph/Node level:
C1CC2CC(C1)C2Scaffold Graph level:
C1CC2CC(C1)C2
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire 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
Chemical structure download