Summary

IMPPAT Phytochemical identifier: IMPHY015650

Phytochemical name: Epoxy-beta-ionone

Synonymous chemical names:
epoxy-β-ionone, epoxy-β-ionone ?

External chemical identifiers:
CID:129689900

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Chemical structure information

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

InChI:
InChI=1S/C13H18O2/c1-10-5-4-8-13(2,3)12(10)7-6-11(15)9-14/h6-7,9H,4-5,8H2,1-3H3/b7-6+

InChIKey:
AVQIAPJJWFUCIT-VOTSOKGWSA-N

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

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

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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-)

NP-Likeness score: 1.912

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Chemical structure download