Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 03:03:50 UTC |
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Update Date | 2016-11-09 01:19:22 UTC |
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Accession Number | CHEM031983 |
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Identification |
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Common Name | (-)-Dioxibrassinin |
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Class | Small Molecule |
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Description | (-)-Dioxibrassinin is found in brassicas. (-)-Dioxibrassinin is an alkaloid from cabbage inoculated with Pseudomonas cichorii. |
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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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Dioxibrassinin | HMDB | N-[(2,3-Dihydroxy-3H-indol-3-yl)methyl](methylsulfanyl)carboimidothioate | Generator | N-[(2,3-Dihydroxy-3H-indol-3-yl)methyl](methylsulphanyl)carboimidothioate | Generator | N-[(2,3-Dihydroxy-3H-indol-3-yl)methyl](methylsulphanyl)carboimidothioic acid | Generator |
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Chemical Formula | C11H12N2O2S2 |
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Average Molecular Mass | 268.355 g/mol |
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Monoisotopic Mass | 268.034 g/mol |
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CAS Registry Number | 133761-64-5 |
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IUPAC Name | N-[(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide |
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Traditional Name | N-[(3-hydroxy-2-oxo-1H-indol-3-yl)methyl]methylsulfanylcarbothioamide |
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SMILES | CSC(=S)NCC1(O)C(=O)NC2=C1C=CC=C2 |
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InChI Identifier | InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14) |
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InChI Key | DXLDPLVGKCAHPY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Amino acids, peptides, and analogues |
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Direct Parent | Beta amino acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta amino acid or derivatives
- Indole or derivatives
- Dihydroindole
- Benzenoid
- Tertiary alcohol
- Dithiocarbamic acid ester
- Carboxamide group
- Lactam
- Secondary carboxylic acid amide
- Azacycle
- Organoheterocyclic compound
- Sulfenyl compound
- Hydrocarbon derivative
- Organosulfur compound
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Organopnictogen compound
- Organic oxygen compound
- Organic oxide
- Carbonyl group
- Organic nitrogen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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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 GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-00xs-4920000000-a5f063a35aef4786117e | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-00di-5191000000-f2c3cefa052e8100f94d | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-1590000000-e78bec86dcf343acc64c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-1930000000-0ecb55d2ec13fef6d2ab | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-07l6-4900000000-25f2be0639ba6b9e147a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-4290000000-42299a002f8efeb41dd2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014m-9780000000-bc1c5f3cf05d8fca6f8a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9300000000-4f3a90c1e6f1fa25f5f6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0090000000-fc264598587d2b8ae50c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01di-0790000000-6cb964256e4bbe3b4355 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-009g-7910000000-0fec0c7df407beca0ee2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0090000000-bcc6d510502be955bfaf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014j-3970000000-1b9c697cfb245ff8367d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0007-9320000000-d2ce65cb5b35363c3566 | 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 | HMDB0038634 |
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FooDB ID | FDB018029 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00037061 |
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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 | 9982363 |
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ChEBI ID | 173897 |
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PubChem Compound ID | 11807698 |
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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 | |
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