Summary

IMPPAT Phytochemical identifier: IMPHY017052

Phytochemical name: alpha-Thujenal

Synonymous chemical names:
α-thujenal

External chemical identifiers:
CID:129847841

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Chemical structure information

SMILES:
O=CC1C=C(C2C1(C2)C(C)C)C

InChI:
InChI=1S/C11H16O/c1-7(2)11-5-10(11)8(3)4-9(11)6-12/h4,6-7,9-10H,5H2,1-3H3

InChIKey:
GXVIUCBGLYAPLV-UHFFFAOYSA-N

DeepSMILES:
O=CCC=CCC5C3)CC)C))))C

Functional groups:
CC=C(C)C, CC=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CC2C1

Scaffold Graph/Node level:
C1CC2CC2C1

Scaffold Graph level:
C1CC2CC2C1

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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: Monoterpenoids

NP Classifier Class: Thujane monoterpenoids

NP-Likeness score: 1.943

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Chemical structure download