| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-25 21:17:11 UTC |
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| Update Date | 2016-11-09 01:17:46 UTC |
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| Accession Number | CHEM023775 |
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| Identification |
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| Common Name | Cucumopine |
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| Class | Small Molecule |
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| Description | Not Available |
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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 | | Value | Source |
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| (4S,6S)-4-(2-Carboxyethyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4,6-dicarboxylate | Generator |
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| Chemical Formula | C11H13N3O6 |
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| Average Molecular Mass | 283.237 g/mol |
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| Monoisotopic Mass | 283.080 g/mol |
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| CAS Registry Number | 110342-24-0 |
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| IUPAC Name | (4S,6S)-4-(2-carboxyethyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4,6-dicarboxylic acid |
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| Traditional Name | cucumopine |
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| SMILES | [H][C@]1(CC2=C(NC=N2)[C@](CCC(O)=O)(N1)C(O)=O)C(O)=O |
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| InChI Identifier | InChI=1S/C11H13N3O6/c15-7(16)1-2-11(10(19)20)8-5(12-4-13-8)3-6(14-11)9(17)18/h4,6,14H,1-3H2,(H,12,13)(H,15,16)(H,17,18)(H,19,20)/t6-,11-/m0/s1 |
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| InChI Key | XGCZNSAJOHDWQS-KGFZYKRKSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom. |
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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 | Amino acids, peptides, and analogues |
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| Direct Parent | L-alpha-amino acids |
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| Alternative Parents | |
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| Substituents | - L-alpha-amino acid
- Imidazopiperidine
- Imidazopyridine
- Tricarboxylic acid or derivatives
- Aralkylamine
- Azole
- Imidazole
- Heteroaromatic compound
- Amino acid
- Azacycle
- Organoheterocyclic compound
- Secondary amine
- Secondary aliphatic amine
- Carboxylic acid
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Carbonyl group
- Amine
- Hydrocarbon derivative
- Aromatic heteropolycyclic compound
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| Molecular Framework | Aromatic heteropolycyclic 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00s9-0090000000-fc422d29d3dd64b9fa6e | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-007c-1690000000-70320eb29cfcf777b400 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-1910000000-07a69b0849f5b1d0c2cf | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0019-0290000000-170ec985d2aa7ac4e1fb | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000l-0690000000-986270ce11025bd4ac72 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-5920000000-3e2bede5b37bb625cbc8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0090000000-6df49d2a9f857a0abbb1 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00ec-1490000000-30752b2537f33d5cce63 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-2910000000-ab4e965e5e5192b37e86 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0940000000-9a65682a30ac18db6bb5 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0960000000-b62608f08f59e8314f08 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-2910000000-93781a6d2e0225a35038 | 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 | HMDB0301842 |
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| FooDB ID | FDB001500 |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | C00001533 |
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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 | 390236 |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | C08475 |
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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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