| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:40:33 UTC |
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| Update Date | 2016-11-09 01:16:06 UTC |
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| Accession Number | CHEM019982 |
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| Identification |
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| Common Name | Gusperimus trihydrochloride |
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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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| Gusperimus hydrochloride | Kegg | | Spanidin | Kegg | | N-[({4-[(3-aminopropyl)amino]butyl}-C-hydroxycarbonimidoyl)(hydroxy)methyl]-7-carbamimidamidoheptanimidate trihydrochloride | Generator | | Gusperimus trihydrochloride | KEGG | | 15-Deoxyspergualin | MeSH | | Deoxyspergualin | MeSH | | Gusperimus, (+-)-isomer | MeSH | | NKT-01 | MeSH | | 1-amino-19-guanidino-11-Hydroxy-4,9,12-triazanonadecane-10,13-dione | MeSH | | Gusperimus | MeSH |
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| Chemical Formula | C17H40Cl3N7O3 |
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| Average Molecular Mass | 496.900 g/mol |
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| Monoisotopic Mass | 495.226 g/mol |
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| CAS Registry Number | 85468-01-5 |
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| IUPAC Name | N-[({4-[(3-aminopropyl)amino]butyl}-C-hydroxycarbonimidoyl)(hydroxy)methyl]-7-carbamimidamidoheptanimidic acid trihydrochloride |
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| Traditional Name | gusperimus trihydrochloride |
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| SMILES | Cl.Cl.Cl.NCCCNCCCCN=C(O)C(O)N=C(O)CCCCCCNC(N)=N |
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| InChI Identifier | InChI=1S/C17H37N7O3.3ClH/c18-9-7-11-21-10-5-6-12-22-15(26)16(27)24-14(25)8-3-1-2-4-13-23-17(19)20;;;/h16,21,27H,1-13,18H2,(H,22,26)(H,24,25)(H4,19,20,23);3*1H |
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| InChI Key | AXSPHUWXYSZPBG-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen 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 | N-acyl-alpha amino acids and derivatives |
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| Alternative Parents | |
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| Substituents | - N-acyl-alpha amino acid or derivatives
- Alpha-amino acid amide
- Fatty amide
- N-acyl-amine
- Fatty acyl
- Carboxamide group
- Guanidine
- Secondary carboxylic acid amide
- Alkanolamine
- Secondary aliphatic amine
- Secondary amine
- Organic 1,3-dipolar compound
- Carboximidamide
- Propargyl-type 1,3-dipolar organic compound
- Organonitrogen compound
- Hydrochloride
- Hydrocarbon derivative
- Primary aliphatic amine
- Organic oxide
- Organopnictogen compound
- Organooxygen compound
- Primary amine
- Organic nitrogen compound
- Amine
- Carbonyl group
- Organic oxygen compound
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic 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 | splash10-0002-0000900000-e4a51758329126da90f8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000900000-e4a51758329126da90f8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0000900000-e4a51758329126da90f8 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-8bd5fdb988c9b67f69cc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0000900000-8bd5fdb988c9b67f69cc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0000900000-8bd5fdb988c9b67f69cc | 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 | 55361 |
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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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