precursor

Showing entry for Convicine

Identification

PhytoHub ID
PHUB000793
Name
Convicine
Systematic Name
Not Available
Synonyms
  • covicine
CAS Number
19286-37-4
Average Mass
305.243
Monoisotopic Mass
305.085914455
Chemical Formula
C10H15N3O8
IUPAC Name
6-amino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4-tetrahydropyrimidine-2,4-dione
InChI Key
JJWYIMQKLTVAGZ-SYCVNHKBSA-N
InChI Identifier
InChI=1S/C10H15N3O8/c11-7-6(8(18)13-10(19)12-7)21-9-5(17)4(16)3(15)2(1-14)20-9/h2-5,9,14-17H,1H2,(H4,11,12,13,18,19)/t2-,3-,4+,5-,9+/m1/s1
SMILES
NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC(=O)N1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.10e+01 g/l
LogS (ALOGPS)
-0.78
LogP (ALOGPS)
-2.00
Hydrogen Acceptors
9
Hydrogen Donors
7
Rotatable Bond Count
3
Polar Surface Area
183.59999999999997
Refractivity
73.28599999999999
Polarizability
26.442050039520055
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981092376085087
pKa (strongest acidic)
8.213258845764797
Number of Rings
2
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Miscellaneous N-containing compounds
Sub-class
Purines and pyrimidines

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Organooxygen compounds
Super-class
Organic oxygen compounds
Sub-class
Carbohydrates and carbohydrate conjugates
Direct Parent Name
O-glycosyl compounds
Alternative Parent Names
["Acetals", "Aminopyrimidines and derivatives", "Azacyclic compounds", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Hydropyrimidines", "Lactams", "Organic oxides", "Organopnictogen compounds", "Oxacyclic compounds", "Oxanes", "Polyols", "Primary alcohols", "Primary amines", "Pyrimidones", "Secondary alcohols", "Ureas", "Vinylogous amides"]
External Descriptor Annotations
["glycoside"]
Substituent Names
["Acetal", "Alcohol", "Amine", "Aminopyrimidine", "Aromatic heteromonocyclic compound", "Azacycle", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydropyrimidine", "Lactam", "Monosaccharide", "O-glycosyl compound", "Organic nitrogen compound", "Organic oxide", "Organoheterocyclic compound", "Organonitrogen compound", "Organopnictogen compound", "Oxacycle", "Oxane", "Polyol", "Primary alcohol", "Primary amine", "Pyrimidine", "Pyrimidone", "Secondary alcohol", "Urea", "Vinylogous 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, Positivesplash10-059l-9680000000-9f1787809ded523ab8a92017-07-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052f-0933000000-60fff1d697bf7d2622082016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6y-1910000000-befceda3cc10a57ae9c02016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000l-9100000000-61b5cb41a62fada08fc32016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udl-4695000000-545eff124570107ad02a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9110000000-b1127e754610de593b6b2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-6fe50c73d7ec2e8f963c2016-08-03View Spectrum

Food Sources

NameGroup
Broad beanPulses and beans 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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