| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 22:57:28 UTC |
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| Update Date | 2016-11-09 01:18:15 UTC |
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| Accession Number | CHEM026385 |
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| Identification |
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| Common Name | Convicine |
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| Class | Small Molecule |
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| Description | Convicine is a member of the class of compounds known as O-glycosyl compounds. O-glycosyl compounds are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Convicine is soluble (in water) and a very weakly acidic compound (based on its pKa). Convicine can be found in broad bean, which makes convicine a potential biomarker for the consumption of this food product. |
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| Contaminant Sources | |
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | Not Available |
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| Chemical Formula | C10H15N3O8 |
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| Average Molecular Mass | 305.241 g/mol |
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| Monoisotopic Mass | 305.086 g/mol |
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| CAS Registry Number | Not Available |
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| 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 |
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| Traditional Name | 6-amino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3-dihydropyrimidine-2,4-dione |
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| SMILES | NC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)NC(=O)N1 |
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| 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 |
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| InChI Key | JJWYIMQKLTVAGZ-SYCVNHKBSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbohydrates and carbohydrate conjugates |
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| Direct Parent | O-glycosyl compounds |
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| Alternative Parents | |
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| Substituents | - Hexose monosaccharide
- O-glycosyl compound
- Aminopyrimidine
- Pyrimidone
- Hydropyrimidine
- Monosaccharide
- Oxane
- Pyrimidine
- Heteroaromatic compound
- Vinylogous amide
- Lactam
- Urea
- Secondary alcohol
- Acetal
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Polyol
- Amine
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organonitrogen compound
- Organic nitrogen compound
- Primary alcohol
- Primary amine
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | View |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-059l-9680000000-9f1787809ded523ab8a9 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052f-0933000000-60fff1d697bf7d262208 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0f6y-1910000000-befceda3cc10a57ae9c0 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-000l-9100000000-61b5cb41a62fada08fc3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udl-4695000000-545eff124570107ad02a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9110000000-b1127e754610de593b6b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-6fe50c73d7ec2e8f963c | Spectrum |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | FDB007483 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00001494 |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 88000 |
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| Kegg Compound ID | C08430 |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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