Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 00:56:19 UTC |
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Update Date | 2016-11-09 01:18:49 UTC |
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Accession Number | CHEM029113 |
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Identification |
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Common Name | Sporamin |
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Class | Small Molecule |
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Description | The major storage protein of sweet potato tubers Ipomoea batatas accounting for ca. 80% of total soluble protein. Possesses Trypsin inhibiting activity which may have a defense role against tuber damage. Sporamin is found in root vegetables. |
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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 | Not Available |
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Chemical Formula | C21H30BrNO4 |
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Average Molecular Mass | 440.378 g/mol |
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Monoisotopic Mass | 439.136 g/mol |
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CAS Registry Number | Not Available |
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IUPAC Name | (1S,2R,4S,5S)-9-butyl-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-9-ium bromide |
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Traditional Name | (1S,2R,4S,5S)-9-butyl-7-[(3-hydroxy-2-phenylpropanoyl)oxy]-9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-9-ium bromide |
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SMILES | [Br-].[H]C(CO)(C(=O)OC1([H])C[C@@]2([H])[C@@]3([H])O[C@@]3([H])[C@]([H])(C1)[N+]2(C)CCCC)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15?,16?,17-,18-,19-,20+,22?;/m0./s1 |
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InChI Key | HOZOZZFCZRXYEK-GXLSIKBRSA-M |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Hydroxy acids and derivatives |
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Sub Class | Beta hydroxy acids and derivatives |
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Direct Parent | Beta hydroxy acids and derivatives |
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Alternative Parents | |
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Substituents | - Beta-hydroxy acid
- Monocyclic benzene moiety
- Oxazinane
- Piperidine
- Morpholine
- N-alkylpyrrolidine
- Benzenoid
- Tetraalkylammonium salt
- Pyrrolidine
- Quaternary ammonium salt
- Carboxylic acid ester
- Ether
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Oxirane
- Azacycle
- Oxacycle
- Dialkyl ether
- Carboxylic acid derivative
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Primary alcohol
- Organic zwitterion
- Organic salt
- Organic bromide salt
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Amine
- 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 LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-0935700000-8387c7f9ced26a364c7b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fkd-1932100000-e0ccbd935f9ca572803c | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0pc0-4910000000-77e3cc286dc5250d9fed | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0079-0350900000-c7e673a37ee02dcc004a | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0kft-0951300000-2786da8497cb2529b503 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pka-1930000000-495ca5a651c556b12f5f | 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 | Not Available |
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FooDB ID | FDB013820 |
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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 | 9003 |
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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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