precursor

Showing entry for beta-Ionone

Identification

PhytoHub ID
PHUB001457
Name
beta-Ionone
Systematic Name
Not Available
Synonyms
  • β-ionone
CAS Number
79-77-6
Average Mass
192.302
Monoisotopic Mass
192.151415264
Chemical Formula
C13H20O
IUPAC Name
(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one
InChI Key
PSQYTAPXSHCGMF-BQYQJAHWSA-N
InChI Identifier
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+
SMILES
CC(=O)\C=C\C1=C(C)CCCC1(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.04e-01 g/l
LogS (ALOGPS)
-3.27
LogP (ALOGPS)
4.11
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
2
Polar Surface Area
17.07
Refractivity
61.82209999999999
Polarizability
23.352100659865748
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.6863708112434415
pKa (strongest acidic)
19.705359453281254
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Sesquiterpenoids
Direct Parent Name
Sesquiterpenoids
Alternative Parent Names
["Acryloyl compounds", "Enones", "Hydrocarbon derivatives", "Ketones", "Organic oxides"]
External Descriptor Annotations
["ionone"]
Substituent Names
["Acryloyl-group", "Aliphatic homomonocyclic compound", "Alpha,beta-unsaturated ketone", "Carbonyl group", "Cyclofarsesane sesquiterpenoid", "Enone", "Hydrocarbon derivative", "Ionone derivative", "Ketone", "Megastigmane sesquiterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Sesquiterpenoid"]

Spectra from Phytohub

Food Sources

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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