Summary

IMPPAT Phytochemical identifier: IMPHY011081

Phytochemical name: alpha-Damascenone

Synonymous chemical names:
(e)-α-damascenone, (e)-β- damascenone, (e)−β−damascenone, alpha-damascenone, α-damascenone

External chemical identifiers:
CID:68473438, FDASRS:38EN0KQ56X, SureChEMBL:SCHEMBL3002852

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Chemical structure information

SMILES:
C/C=C/C(=O)C1C(=CC=CC1(C)C)C

InChI:
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-9,12H,1-4H3/b7-5+

InChIKey:
JGBBQKAJVHEQJM-FNORWQNLSA-N

DeepSMILES:
C/C=C/C=O)CC=CC=CC6C)C)))))C

Functional groups:
C/C=C/C(C)=O, CC1=CC=CCC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=C1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids(ε-)

NP-Likeness score: 1.83

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Chemical structure download