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 Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-8900000000-c13b694647d1f5e201bf2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-3900000000-b2fd6907056260485dd22017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004l-9800000000-3e2f914b8442dedd62d92017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004l-6900000000-a0ed0929b7cb7526955d2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004l-4900000000-3169016f24891f9035d62017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-002f-8900000000-c13b694647d1f5e201bf2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-3900000000-b2fd6907056260485dd22018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004l-9800000000-3e2f914b8442dedd62d92018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004l-6900000000-a0ed0929b7cb7526955d2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004l-4900000000-3169016f24891f9035d62018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-2900000000-00c10c6b19261d08ffea2016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-0900000000-0f7a122ff9743bcbf0772016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004u-4900000000-9dad39944d71a20a0f872016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gbc-9400000000-77a4b4a15731ccc833162016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-b62117da7fb50997c0272016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-e7133a7253517651678a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05ed-3900000000-c1d86be9896bad6ad97e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-1900000000-2dfc2141d793c1b81afc2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05gl-7900000000-4e2d786c5425c33577a52021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9500000000-66ef449f7e5f912217042021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-14436e4d9ff8d032db542021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0007-0900000000-85f77f47306d558369112021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-1900000000-5f53d8abc51bbf1e4e992021-09-24View Spectrum

Food Sources

NameGroup
ApricotFruit, Drupes PublicationsShow

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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