Summary

IMPPAT Phytochemical identifier: IMPHY016394

Phytochemical name: 3-Oxo-alpha-ionone

Synonymous chemical names:
3-oxo-â-joone, 3-oxo-α-ionone

External chemical identifiers:
CID:5363685, SureChEMBL:SCHEMBL11136232

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Chemical structure information

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

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

InChIKey:
MLYOGKJJENFVJN-AATRIKPKSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCCC1

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(ε-), Megastigmanes

NP-Likeness score: 2.444

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Chemical structure download