precursor

Showing entry for Hesperalin

Identification

PhytoHub ID
PHUB001451
Name
Hesperalin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
268.332
Monoisotopic Mass
268.154334613
Chemical Formula
C14H22NO4
IUPAC Name
[2-(3,4-dimethoxybenzoyloxy)ethyl]trimethylazanium
InChI Key
IXSHJXHXZYUCPK-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C14H22NO4/c1-15(2,3)8-9-19-14(16)11-6-7-12(17-4)13(10-11)18-5/h6-7,10H,8-9H2,1-5H3/q+1
SMILES
COC1=C(OC)C=C(C=C1)C(=O)OCC[N+](C)(C)C
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.03e-03 g/l
LogS (ALOGPS)
-4.58
LogP (ALOGPS)
-1.53
Hydrogen Acceptors
3
Hydrogen Donors
0
Rotatable Bond Count
7
Polar Surface Area
44.760000000000005
Refractivity
84.94240000000002
Polarizability
29.918184470338858
Formal Charge
1
Physiological Charge
1
pKa (strongest basic)
-4.605333082800418
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
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
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzoic acids and derivatives
Direct Parent Name
P-methoxybenzoic acids and derivatives
Alternative Parent Names
["Alkyl aryl ethers", "Amines", "Anisoles", "Benzoic acid esters", "Benzoyl derivatives", "Carboxylic acid esters", "Dimethoxybenzenes", "Hydrocarbon derivatives", "M-methoxybenzoic acids and derivatives", "Monocarboxylic acids and derivatives", "Organic cations", "Organic oxides", "Organic salts", "Organopnictogen compounds", "Phenoxy compounds", "Tetraalkylammonium salts"]
External Descriptor Annotations
Not Available
Substituent Names
["Alkyl aryl ether", "Amine", "Anisole", "Aromatic homomonocyclic compound", "Benzoate ester", "Benzoyl", "Carboxylic acid derivative", "Carboxylic acid ester", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "M-methoxybenzoic acid or derivatives", "Methoxybenzene", "Monocarboxylic acid or derivatives", "O-dimethoxybenzene", "Organic cation", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organic salt", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "P-methoxybenzoic acid or derivatives", "Phenol ether", "Phenoxy compound", "Quaternary ammonium salt", "Tetraalkylammonium salt"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014r-6490000000-e5be91a7e543a4fb38f62017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kr-9860000000-b89fab1a0d74dcf108ee2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-9800000000-9453ca88c7097b2363ba2017-09-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0390000000-861cec165c2350fdb3cd2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052r-1940000000-c7574cce9884335325b22021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07vi-7900000000-5e254fd34496c3a3e3862021-09-22View Spectrum

Food Sources

NameGroup
RapeseedOilseed crops 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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