precursor

Showing entry for Oenanthetol acetate

Identification

PhytoHub ID
PHUB001864
Name
Oenanthetol acetate
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
284.399
Monoisotopic Mass
284.177630013
Chemical Formula
C19H24O2
IUPAC Name
(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyn-1-yl acetate
InChI Key
DYZRQRYBGTXIBN-LXIBMNCBSA-N
InChI Identifier
InChI=1S/C19H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h8-11,16-17H,3-7,18H2,1-2H3/b9-8+,11-10+,17-16+
SMILES
CCCCCC\C=C\C=C\C#CC#C\C=C\COC(C)=O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.33e-03 g/l
LogS (ALOGPS)
-5.09
LogP (ALOGPS)
6.05
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
12
Polar Surface Area
26.3
Refractivity
93.018
Polarizability
36.454539479587254
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.004480795618578
pKa (strongest acidic)
Not Available
Number of Rings
0
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Miscellaneous phytochemicals
Class
Not Available
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Fatty Acyls
Super-class
Lipids and lipid-like molecules
Sub-class
Fatty alcohol esters
Direct Parent Name
Fatty alcohol esters
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acid esters", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic acyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Fatty alcohol ester", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002r-1190000000-900c6af2d9ed5060a8222019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-5690000000-043535029f7f2bd750892019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-8910000000-69aaff968e477d4aaf6c2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-4090000000-8916301d27f1a30949452019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-9030000000-1a44ad8d324db398aac92019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9020000000-12a08cee053b8c6502152019-02-23View Spectrum

Food Sources

NameGroup
DillHerbs and Spices 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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