| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:49:00 UTC |
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| Update Date | 2016-11-09 01:22:36 UTC |
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| Accession Number | CHEM042074 |
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| Identification |
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| Common Name | 5-methylthiopentyldesulfoglucosinolate |
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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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| 2-{[1-(hydroxyimino)-6-(methylsulphanyl)hexyl]sulphanyl}-6-(hydroxymethyl)oxane-3,4,5-triol | Generator | | 5-Methylthiopentyldesulfoglucosinolic acid | Generator | | 5-Methylthiopentyldesulphoglucosinolate | Generator | | 5-Methylthiopentyldesulphoglucosinolic acid | Generator |
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| Chemical Formula | C13H25NO6S2 |
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| Average Molecular Mass | 355.460 g/mol |
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| Monoisotopic Mass | 355.112 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 2-{[1-(hydroxyimino)-6-(methylsulfanyl)hexyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol |
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| Traditional Name | 2-{[1-(hydroxyimino)-6-(methylsulfanyl)hexyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol |
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| SMILES | CSCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NO |
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| InChI Identifier | InChI=1S/C13H25NO6S2/c1-21-6-4-2-3-5-9(14-19)22-13-12(18)11(17)10(16)8(7-15)20-13/h8,10-13,15-19H,2-7H2,1H3 |
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| InChI Key | HKIBRYCZLMJRFT-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as thioglycosides. These are glycoside in which a sugar group is bonded through one carbon to another group via a S-glycosidic bond. |
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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 | Thioglycosides |
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| Alternative Parents | |
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| Substituents | - Hexose monosaccharide
- S-glycosyl compound
- Monosaccharide
- Oxane
- Monothioacetal
- Secondary alcohol
- Oxacycle
- Polyol
- Organoheterocyclic compound
- Thioether
- Dialkylthioether
- Sulfenyl compound
- Alcohol
- Organosulfur compound
- Primary alcohol
- Organic nitrogen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic 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 | splash10-0ap4-0907000000-2e6437917bb0b6d30687 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0729-0915000000-8f2f928da622ec61bcd7 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9500000000-13780b300a5a541ef9be | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0007-4911000000-a8958662c58cad2cea13 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-052b-9600000000-8c5a46d22d335d0c2c0c | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052e-9700000000-2538ef11fbba0db2d29a | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0009000000-11925352f8404977af69 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-1749000000-29fd49d77fe953764edc | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0w29-5920000000-ef6713cc6290a3c1ff03 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0009000000-1a386f5b0eb21f773d46 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pbm-8905000000-974686f26b243c4a81ff | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-6900000000-726f9949e291c265bf0b | 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 | HMDB0304219 |
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| FooDB ID | FDB030578 |
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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 | 74960830 |
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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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