Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000424

Phytochemical name: beta-Ionone

Synonymous chemical names:
(e)- β-ionone, (e )- β -ionone, (e)-β- ionone, (e)-β-ionene, beta-Ionone, β-ionones, (e)-β -ionone, beta-ionone, (e)-β-ionone, β-ionone, (e)-p-ionone, e- β -ionone, (e)- β -ionone, beta ionone, â-ionone*, β-ionone*, β- ionone, beta-ionone*, trans-β-ionone, e-β-lonone, β -ionone, (e)-b-ionone

External chemical identifiers:
CID:CID_638014, ChEMBL:CHEMBL559945, ChEBI:CHEBI:32325, ZINC:ZINC000003881456, FDASRS:A7NRR1HLH6, SureChEMBL:SCHEMBL23953, MolPort-001-783-113

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Chemical structure information

SMILES:
CC(=O)/C=C/C1=C(C)CCCC1(C)C

InChI:
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8H,5-6,9H2,1-4H3/b8-7+

InChIKey:
PSQYTAPXSHCGMF-BQYQJAHWSA-N

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

Functional groups:
CC(=O)/C=C/C(=C(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 (β-), Megastigmanes

NP-Likeness score: 2.09

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Chemical structure download