Summary

IMPPAT Phytochemical identifier: IMPHY006244

Phytochemical name: 4-Oxo-beta-ionone

Synonymous chemical names:
(e)-4-oxo-β-ionone, 4-oxo-beta-ionone, 4-oxo-pionone

External chemical identifiers:
CID:6427090, SureChEMBL:SCHEMBL17389178

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Chemical structure information

SMILES:
O=C1CC(=C(C(C1)(C)C)/C=C/C(=O)C)C

InChI:
InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h5-6H,7-8H2,1-4H3/b6-5+

InChIKey:
LNMVXVDYZPDPLE-AATRIKPKSA-N

DeepSMILES:
O=CCC=CCC6)C)C))/C=C/C=O)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Apocarotenoids (β-)

NP-Likeness score: 1.638

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Chemical structure download