Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-27 01:51:08 UTC |
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Update Date | 2016-11-09 01:22:36 UTC |
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Accession Number | CHEM042104 |
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Identification |
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Common Name | 8-methylthiooctyl glucosinolate |
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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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[9-(Methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}nonylidene]amino sulfuric acid | Generator | [9-(Methylsulphanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}nonylidene]amino sulphate | Generator | [9-(Methylsulphanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}nonylidene]amino sulphuric acid | Generator | 8-Methylthiooctyl glucosinolic acid | Generator |
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Chemical Formula | C16H30NO9S3 |
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Average Molecular Mass | 476.590 g/mol |
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Monoisotopic Mass | 476.109 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | [9-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}nonylidene]amino sulfate |
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Traditional Name | [9-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}nonylidene]amino sulfate |
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SMILES | CSCCCCCCCCC(SC1OC(CO)C(O)C(O)C1O)=NOS([O-])(=O)=O |
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InChI Identifier | InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/p-1 |
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InChI Key | CWOJBEDMJKZKAB-UHFFFAOYSA-M |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as alkylglucosinolates. These are organic compounds containing a glucosinolate moiety that carries an alkyl chain. |
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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 | Alkylglucosinolates |
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Alternative Parents | |
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Substituents | - Alkylglucosinolate
- Glycosyl compound
- S-glycosyl compound
- Oxane
- Monothioacetal
- Organic sulfuric acid or derivatives
- Secondary alcohol
- Polyol
- Oxacycle
- Thioether
- Organoheterocyclic compound
- Sulfenyl compound
- Dialkylthioether
- Primary alcohol
- Alcohol
- Hydrocarbon derivative
- Organosulfur compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Organonitrogen compound
- Organic anion
- 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, Negative | splash10-01qa-3039100000-fc6917cf25cb50460fa6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001j-9581000000-ea98f2f2dd36a85019a8 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01pn-9610000000-1483a172990ba5c0c48f | 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 | HMDB0304248 |
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FooDB ID | FDB030633 |
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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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