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

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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