| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 03:44:11 UTC |
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| Update Date | 2016-11-09 01:15:28 UTC |
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| Accession Number | CHEM016805 |
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| Identification |
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| Common Name | Nicofuranose |
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| Class | Small Molecule |
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| Description | |
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| Contaminant Sources | - STOFF IDENT Compounds
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| 1,3,4,6-Tetranicotinoyl fructose | MeSH | | Vasperdil | MeSH | | Nicofurazone | MeSH | | Bradilan | MeSH | | Cardilan | MeSH | | 1,3,4,6-Tetranicotinoyl fructofuranose | MeSH | | Nicofuranose | MeSH | | [(2R,3S,4R,5R)-2-Hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-[(pyridine-3-carbonyloxy)methyl]oxolan-2-yl]methyl pyridine-3-carboxylic acid | Generator |
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| Chemical Formula | C30H24N4O10 |
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| Average Molecular Mass | 600.540 g/mol |
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| Monoisotopic Mass | 600.149 g/mol |
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| CAS Registry Number | 15351-13-0 |
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| IUPAC Name | [(2R,3S,4R,5R)-2-hydroxy-3,4-bis(pyridine-3-carbonyloxy)-5-[(pyridine-3-carbonyloxy)methyl]oxolan-2-yl]methyl pyridine-3-carboxylate |
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| Traditional Name | nicofuranose |
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| SMILES | [H][C@]1(COC(=O)C2=CN=CC=C2)O[C@](O)(COC(=O)C2=CN=CC=C2)[C@@]([H])(OC(=O)C2=CN=CC=C2)[C@]1([H])OC(=O)C1=CN=CC=C1 |
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| InChI Identifier | InChI=1S/C30H24N4O10/c35-26(19-5-1-9-31-13-19)40-17-23-24(42-28(37)21-7-3-11-33-15-21)25(43-29(38)22-8-4-12-34-16-22)30(39,44-23)18-41-27(36)20-6-2-10-32-14-20/h1-16,23-25,39H,17-18H2/t23-,24-,25+,30-/m1/s1 |
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| InChI Key | FUWFSXZKBMCSKF-ZASNTINBSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tetracarboxylic acids and derivatives |
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| Direct Parent | Tetracarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tetracarboxylic acid or derivatives
- C-glycosyl compound
- Glycosyl compound
- Pentose monosaccharide
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Monosaccharide
- Pyridine
- Tetrahydrofuran
- Heteroaromatic compound
- Hemiacetal
- Carboxylic acid ester
- Organoheterocyclic compound
- Azacycle
- Oxacycle
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0fb9-0211935000-6e2f5f3f2071fef7ce6f | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0059-0121950000-bc1d7f5d901e21eaf59b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ac9-3914320000-a9fcc6128d221bef8dfd | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00fs-1900570000-2324b0bd76174d10dd86 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00fr-4900210000-d583730d574b161be264 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00b9-9700000000-fc4a80d230a3bf331dd5 | 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 | DB13422 |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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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 | Nicofuranose |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | 25495 |
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| Kegg Compound ID | Not Available |
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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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