Summary

IMPPAT Phytochemical identifier: IMPHY005942

Phytochemical name: 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)-1-penten-3-one

Synonymous chemical names:
ionone, ionone, methyl-, methyl ionone

External chemical identifiers:
CID:5371084, ChEMBL:CHEMBL1371285, ChEBI:172145, SureChEMBL:SCHEMBL115151

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Chemical structure information

SMILES:
CCC(=O)/C=C/C1C(=CCCC1(C)C)C

InChI:
InChI=1S/C14H22O/c1-5-12(15)8-9-13-11(2)7-6-10-14(13,3)4/h7-9,13H,5-6,10H2,1-4H3/b9-8+

InChIKey:
VPKMGDRERYMTJX-CMDGGOBGSA-N

DeepSMILES:
CCC=O)/C=C/CC=CCCC6C)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=CCCCC1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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-)

NP-Likeness score: 2.198

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Chemical structure download