| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 04:29:29 UTC |
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| Update Date | 2016-11-09 01:15:37 UTC |
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| Accession Number | CHEM017602 |
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| Identification |
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| Common Name | Kasugamycin hydrochloride |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - 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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| {N'-[(2R,3S,5S,6R)-5-amino-2-methyl-6-{[(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamimidoyl}formate hydrochloride | Generator |
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| Chemical Formula | C14H26ClN3O9 |
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| Average Molecular Mass | 415.820 g/mol |
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| Monoisotopic Mass | 415.136 g/mol |
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| CAS Registry Number | 19408-46-9 |
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| IUPAC Name | {N'-[(2R,3S,5S,6R)-5-amino-2-methyl-6-{[(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}oxan-3-yl]carbamimidoyl}formic acid hydrochloride |
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| Traditional Name | kasugamycin hydrochloride |
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| SMILES | Cl.[H][C@]1(N)C[C@]([H])(N=C(N)C(O)=O)[C@@]([H])(C)O[C@]1([H])O[C@]1([H])[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O |
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| InChI Identifier | InChI=1S/C14H25N3O9.ClH/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22;/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24);1H/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-;/m1./s1 |
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| InChI Key | ZDRBJJNXJOSCLR-NZXABURVSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as glyco-alpha-amino acids. These are saccharides attached to a single alpha-amino acid by any kind of covalent bond. |
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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 | Glyco-alpha-amino acids |
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| Alternative Parents | |
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| Substituents | - Aminoglycoside core
- Glyco-alpha-amino-acid
- Amino cyclitol glycoside
- Cyclohexanol
- Amino saccharide
- Monosaccharide
- Cyclitol or derivatives
- Oxane
- Cyclic alcohol
- Amino acid
- Secondary alcohol
- Carboximidamide
- Acetal
- Carboxylic acid
- Polyol
- Oxacycle
- Monocarboxylic acid or derivatives
- Amidine
- Carboxylic acid amidine
- Organoheterocyclic compound
- Organic nitrogen compound
- Primary aliphatic amine
- Organonitrogen compound
- Organooxygen compound
- Primary amine
- Hydrochloride
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Amine
- Organic oxygen compound
- Alcohol
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic 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 | splash10-014i-0000900000-c64a7e372ef6c9b3f073 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0000900000-c64a7e372ef6c9b3f073 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-0000900000-c64a7e372ef6c9b3f073 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0000900000-9c8c0f0a5cb277310197 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0000900000-9c8c0f0a5cb277310197 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-0000900000-9c8c0f0a5cb277310197 | 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 | 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 | 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 | Not Available |
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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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