Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 02:53:37 UTC |
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Update Date | 2016-11-09 01:19:19 UTC |
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Accession Number | CHEM031750 |
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Identification |
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Common Name | Sinalbine |
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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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{[(Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonate 2,6-dimethoxy-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]prop-1-en-1-yl}benzen-1-olate | Generator | {[(Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino]oxy}sulfonic acid 2,6-dimethoxy-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]prop-1-en-1-yl}benzen-1-olic acid | Generator | {[(Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonate 2,6-dimethoxy-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]prop-1-en-1-yl}benzen-1-olate | Generator | {[(Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulphanyl}ethylidene]amino]oxy}sulphonic acid 2,6-dimethoxy-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]prop-1-en-1-yl}benzen-1-olic acid | Generator |
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Chemical Formula | C30H42N2O15S2 |
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Average Molecular Mass | 734.789 g/mol |
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Monoisotopic Mass | 734.203 g/mol |
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CAS Registry Number | 20196-67-2 |
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IUPAC Name | (2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}ethyl)trimethylazanium (Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate |
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Traditional Name | sinapine (Z)-[2-(4-hydroxyphenyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}ethylidene]amino sulfate |
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SMILES | COC1=CC(\C=C\C(=O)OCC[N+](C)(C)C)=CC(OC)=C1O.OC[C@H]1O[C@@H](S\C(=N/OS(=O)([O-])=O)CC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O |
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InChI Identifier | InChI=1S/C16H23NO5.C14H19NO10S2/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h6-7,10-11H,8-9H2,1-5H3;1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b;15-10-/t;9-,11-,12+,13-,14+/m.1/s1 |
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InChI Key | NUXXPTJGCLKPIG-QKEJVQCISA-N |
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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
- S-glycosyl compound
- Glycosyl compound
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Benzenoid
- Oxane
- Monocyclic benzene moiety
- Organic sulfuric acid or derivatives
- Monothioacetal
- Secondary alcohol
- Oxacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Polyol
- Monocarboxylic acid or derivatives
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organic salt
- Primary alcohol
- Organosulfur compound
- Organonitrogen compound
- Alcohol
- Aromatic heteromonocyclic 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 | Not Available |
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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 | HMDB0303664 |
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FooDB ID | FDB017754 |
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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 | 32701757 |
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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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