Summary

IMPPAT Phytochemical identifier: IMPHY015744

Phytochemical name: 3-Hydroxy-7,8-didehydro-beta-ionone

Synonymous chemical names:
ionone, beta 3-hydroxy-7-8-dihydro

External chemical identifiers:
CID:6430825

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Chemical structure information

SMILES:
OC1CC(=C(C(C1)(C)C)C#CC(=O)C)C

InChI:
InChI=1S/C13H18O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h11,15H,7-8H2,1-4H3

InChIKey:
SZKRSYBOEULCED-UHFFFAOYSA-N

DeepSMILES:
OCCC=CCC6)C)C))C#CC=O)C)))))C

Functional groups:
CC(=O)C#CC(C)=C(C)C, CO

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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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Apocarotenoids

NP Classifier Class: Megastigmanes, Apocarotenoids (β-)

NP-Likeness score: 2.305

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Chemical structure download