| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-27 01:47:53 UTC |
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| Update Date | 2016-11-09 01:22:35 UTC |
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| Accession Number | CHEM042033 |
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| Identification |
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| Common Name | 4-methylthiobutyldesulfoglucosinolate |
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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)-5-(methylsulphanyl)pentyl]sulphanyl}-6-(hydroxymethyl)oxane-3,4,5-triol | Generator | | 4-Methylthiobutyldesulfoglucosinolic acid | Generator | | 4-Methylthiobutyldesulphoglucosinolate | Generator | | 4-Methylthiobutyldesulphoglucosinolic acid | Generator |
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| Chemical Formula | C12H23NO6S2 |
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| Average Molecular Mass | 341.440 g/mol |
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| Monoisotopic Mass | 341.097 g/mol |
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| CAS Registry Number | Not Available |
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| IUPAC Name | 2-{[1-(hydroxyimino)-5-(methylsulfanyl)pentyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol |
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| Traditional Name | 2-{[1-(hydroxyimino)-5-(methylsulfanyl)pentyl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol |
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| SMILES | CSCCCCC(SC1OC(CO)C(O)C(O)C1O)=NO |
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| InChI Identifier | InChI=1S/C12H23NO6S2/c1-20-5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)19-12/h7,9-12,14-18H,2-6H2,1H3 |
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| InChI Key | WILLOUKDISBKTQ-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 | splash10-0fee-0906000000-9cd5062cae6c7076e4da | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0903-0943000000-b338078ea6ddb038d2ec | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zfu-9400000000-d3da974694e1ff55ea4b | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004j-4911000000-dc015edc015714592b86 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-9500000000-41f920546dfe01e3b074 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0007-9700000000-375e86cfa7968b5a37d2 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0009000000-fbc452e2cd7dba547216 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01wf-1936000000-ad0d7cc7e33050ce1711 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01q0-9800000000-96108d0c48a946f37368 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-0009000000-979735663d516c0d5cd3 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-3900000000-93a6739db41e43e9ab76 | Spectrum | | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ot-9700000000-a0d39ef61242c3225bba | 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 | HMDB0304187 |
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| FooDB ID | FDB030515 |
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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 | 548354 |
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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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