Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 02:58:03 UTC |
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Update Date | 2016-11-09 01:19:20 UTC |
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Accession Number | CHEM031847 |
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Identification |
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Common Name | D-Vacciniin |
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Class | Small Molecule |
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Description | D-Vacciniin is found in fruits. D-Vacciniin is isolated from Vaccinium sp. (red whortleberries and cranberries). |
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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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[(2R,3S,4S,5R,6S)-3,4,5,6-Tetrahydroxyoxan-2-yl]methyl benzoic acid | Generator |
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Chemical Formula | C13H16O7 |
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Average Molecular Mass | 284.262 g/mol |
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Monoisotopic Mass | 284.090 g/mol |
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CAS Registry Number | 14200-76-1 |
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IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzoate |
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Traditional Name | [(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl benzoate |
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SMILES | O[C@H]1O[C@H](COC(=O)C2=CC=CC=C2)[C@@H](O)[C@H](O)[C@H]1O |
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InChI Identifier | InChI=1S/C13H16O7/c14-9-8(20-13(18)11(16)10(9)15)6-19-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2/t8-,9-,10+,11-,13+/m1/s1 |
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InChI Key | MRDRXKCKIMVUHN-HMUNZLOLSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Benzoic acids and derivatives |
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Direct Parent | Benzoic acid esters |
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Alternative Parents | |
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Substituents | - Benzoate ester
- Benzoyl
- Monosaccharide
- Oxane
- Carboxylic acid ester
- Hemiacetal
- Secondary alcohol
- Carboxylic acid derivative
- Oxacycle
- Monocarboxylic acid or derivatives
- Organoheterocyclic compound
- Polyol
- Hydrocarbon derivative
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Alcohol
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | splash10-0a4i-2940000000-a53e88478a3a0828ffce | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positive | splash10-0a4i-1921320000-72f96b39fa87f4021fe9 | 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 | splash10-07br-0890000000-54064fa3034c45a29944 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0bta-1920000000-195ac3390c20cbc854f6 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-3900000000-430c94baf3a1b031dcf2 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00e9-2970000000-c68b1718fee94cdbad48 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-4910000000-899cca42502b19790f36 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00fr-9800000000-8a4042d4a192cefd3953 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01qc-1950000000-6f1e281c0de57d01c814 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00b9-9800000000-0740d90166d04909c6ef | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9300000000-929fa7a2a364d250c090 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00ks-0390000000-bfcbd713d94e17a3d91b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0cfs-0910000000-92b9456c9e136138771d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-056s-4900000000-5e84790b6f2f0542636b | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | 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 | HMDB0038492 |
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FooDB ID | FDB017865 |
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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 | 30777261 |
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ChEBI ID | 168240 |
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PubChem Compound ID | 12444645 |
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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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