precursor

Showing entry for Homocapsaicin

Identification

PhytoHub ID
PHUB001446
Name
Homocapsaicin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
319.445
Monoisotopic Mass
319.214743798
Chemical Formula
C19H29NO3
IUPAC Name
(7E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-9-methyldec-7-enamide
InChI Key
JKIHLSTUOQHAFF-VQHVLOKHSA-N
InChI Identifier
InChI=1S/C19H29NO3/c1-15(2)9-7-5-4-6-8-10-19(22)20-14-16-11-12-17(21)18(13-16)23-3/h7,9,11-13,15,21H,4-6,8,10,14H2,1-3H3,(H,20,22)/b9-7+
SMILES
COC1=CC(CNC(=O)CCCCC\C=C\C(C)C)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.47e-03 g/l
LogS (ALOGPS)
-4.85
LogP (ALOGPS)
4.43
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
10
Polar Surface Area
58.56
Refractivity
94.91839999999999
Polarizability
38.0072134623626
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-1.4198544169404401
pKa (strongest acidic)
9.928691031979335
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Methoxyphenols
Direct Parent Name
Methoxyphenols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Carbonyl compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "N-acyl amines", "Organic oxides", "Organonitrogen compounds", "Organopnictogen compounds", "Phenoxy compounds", "Secondary carboxylic acid amides"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Carboxamide group", "Carboxylic acid derivative", "Ether", "Fatty acyl", "Fatty amide", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "N-acyl-amine", "Organic nitrogen compound", "Organic oxide", "Organic oxygen compound", "Organonitrogen compound", "Organooxygen compound", "Organopnictogen compound", "Phenol ether", "Phenoxy compound", "Secondary carboxylic acid amide"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f80-5961000000-c2111052fbb706e132702017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-056r-7559000000-6f39616f90f541072ff82017-10-06View 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, Positivesplash10-0udi-0903000000-bb6e55a183199c66e0c42016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-624206fe3e5565ff729f2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-4900000000-86046eb0059bbf6dd5772016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0409000000-899a04a557d7614a247e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gb9-0914000000-1b3c4a54ec3b7e6f225b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-7900000000-8911697bb6d6dd10be752016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0902000000-31ab0df499c2239441652021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-90e9285c9a30cda7483a2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-3900000000-73abc91eac6f7dab39db2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-1901000000-a6ac171b43768358f1fe2021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9400000000-5726c05b31972f86e1d32021-09-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01vo-5910000000-6e7a5596677793676f6b2021-09-24View Spectrum

Food Sources

NameGroup
Hot chili (Capsicum annuum, C. frutescens)Vegetables, Fruit vegetables 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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