| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 06:45:55 UTC |
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| Update Date | 2016-11-09 01:16:07 UTC |
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| Accession Number | CHEM020082 |
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| Identification |
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| Common Name | Isometheptene mucate |
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| Class | Small Molecule |
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| Description | |
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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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| Isometheptene mucic acid | Generator | | (2R,3S,4R,5S)-2,3,4,5-Tetrahydroxyhexanedioate | | | bis(methyl(6-methylhept-5-en-2-yl)amine) | |
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| Chemical Formula | C24H48N2O8 |
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| Average Molecular Mass | 492.654 g/mol |
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| Monoisotopic Mass | 492.341 g/mol |
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| CAS Registry Number | 7492-31-1 |
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| IUPAC Name | (2R,3S,4R,5S)-2,3,4,5-tetrahydroxyhexanedioic acid; bis(methyl(6-methylhept-5-en-2-yl)amine) |
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| Traditional Name | bis(isometheptene); mucin |
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| SMILES | CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.[H][C@](O)(C(O)=O)[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O)C(O)=O |
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| InChI Identifier | InChI=1S/2C9H19N.C6H10O8/c2*1-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*6,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t;;1-,2+,3+,4- |
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| InChI Key | WSXKZIDINJKWPM-IBGZLQDMSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. |
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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 | Glucuronic acid derivatives |
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| Alternative Parents | |
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| Substituents | - Glucuronic acid or derivatives
- Medium-chain hydroxy acid
- Medium-chain fatty acid
- Beta-hydroxy acid
- Hydroxy fatty acid
- Alpha-hydroxy acid
- Fatty acyl
- Fatty acid
- Dicarboxylic acid or derivatives
- Hydroxy acid
- Monosaccharide
- Secondary alcohol
- Carboxylic acid derivative
- Carboxylic acid
- Secondary aliphatic amine
- Secondary amine
- Polyol
- Hydrocarbon derivative
- Organic oxide
- Carbonyl group
- Amine
- Organic nitrogen compound
- Alcohol
- Organonitrogen compound
- Organopnictogen compound
- Aliphatic acyclic compound
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| Molecular Framework | Not Available |
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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 | splash10-0006-0000900000-c01945565fa81f55c708 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-0000900000-c01945565fa81f55c708 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-0000900000-c01945565fa81f55c708 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0000900000-c16e8059e1aeeba899df | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-0000900000-c16e8059e1aeeba899df | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-0000900000-c16e8059e1aeeba899df | 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 | DBSALT001313 |
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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 | 15605556 |
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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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