Summary

IMPPAT Phytochemical identifier: IMPHY015676

Phytochemical name: (E)-trans-alpha-bergamota-2,10-dien-12-al

Synonymous chemical names:
(e)-trans-α-bergamota-2,10-dien-12-al

External chemical identifiers:
CID:91747476

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Chemical structure information

SMILES:
O=C/C(=C/CC[C@]1(C)[C@H]2CC=C([C@@H]1C2)C)/C

InChI:
InChI=1S/C15H22O/c1-11(10-16)5-4-8-15(3)13-7-6-12(2)14(15)9-13/h5-6,10,13-14H,4,7-9H2,1-3H3/b11-5+/t13-,14-,15+/m0/s1

InChIKey:
QWQJWQIDOZWIKY-MCKJQBSKSA-N

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

Functional groups:
C/C=C(C)C=O, 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: 3.567

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Chemical structure download