Summary

IMPPAT Phytochemical identifier: IMPHY016942

Phytochemical name: 4-Hydroxy-beta-ionone

Synonymous chemical names:
4-hydroxy-β-ionone

External chemical identifiers:
CID:10176665, SureChEMBL:SCHEMBL8011545

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Chemical structure information

SMILES:
CC(=O)/C=C/C1=C(C)C(O)CCC1(C)C

InChI:
InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,12,15H,7-8H2,1-4H3/b6-5+

InChIKey:
LICNQDPDQQOXCU-AATRIKPKSA-N

DeepSMILES:
CC=O)/C=C/C=CC)CO)CCC6C)C

Functional groups:
CC(=O)/C=C/C(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: 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: 2.55

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Chemical structure download