Summary

IMPPAT Phytochemical identifier: IMPHY005569

Phytochemical name: alpha-Ionone

Synonymous chemical names:
(e)-a-ionone, alpha ionone, alpha- ionone, alpha-ionone, alpha-ionone*, beta-lonone, ionone, alpha-, α- ionone, α- lonone*, α-(e)-ionone, α-ionone, α-ionones

External chemical identifiers:
CID:5282108, ChEMBL:CHEMBL472877, ChEBI:32319, FDASRS:I9V075M61R, SureChEMBL:SCHEMBL112670, MolPort-000-719-686

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Chemical structure information

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

InChI:
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+

InChIKey:
UZFLPKAIBPNNCA-BQYQJAHWSA-N

DeepSMILES:
CC=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-), Megastigmanes

NP-Likeness score: 2.533

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Chemical structure download