Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:13 UTC |
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Update date | 2015-07-20 22:51:25 UTC |
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Primary ID | FDB012529 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2,3,4,5,6-Penta-O-acetyl-D-glucose |
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Description | 2,3,4,5,6-Penta-O-acetyl-D-glucose, also known as glucose pentaacetate or penta-O-acetyl-alpha-D-glucopyranose, belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. 2,3,4,5,6-Penta-O-acetyl-D-glucose is a bitter tasting compound. Based on a literature review very few articles have been published on 2,3,4,5,6-Penta-O-acetyl-D-glucose. |
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CAS Number | 3891-59-6 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C16H22O11 |
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IUPAC name | |
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InChI Identifier | InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16-/m1/s1 |
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InChI Key | LPTITAGPBXDDGR-IBEHDNSVSA-N |
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Isomeric SMILES | CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
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Average Molecular Weight | 390.3393 |
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Monoisotopic Molecular Weight | 390.116211546 |
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Classification |
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Description | Belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
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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 | Pentacarboxylic acids and derivatives |
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Direct Parent | Pentacarboxylic acids and derivatives |
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Alternative Parents | |
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Substituents | - Pentacarboxylic acid or derivatives
- Oxane
- Monosaccharide
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Acetal
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Source: Biological location: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | 2,3,4,5,6-Penta-O-acetyl-D-glucose, non-derivatized, GC-MS Spectrum | splash10-0k97-5930000000-e21c830a522243fe6a57 | Spectrum | GC-MS | 2,3,4,5,6-Penta-O-acetyl-D-glucose, non-derivatized, GC-MS Spectrum | splash10-0k97-5930000000-e21c830a522243fe6a57 | Spectrum | Predicted GC-MS | 2,3,4,5,6-Penta-O-acetyl-D-glucose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-001i-1139000000-3ad29b7ec1ee51f6cccc | Spectrum | Predicted GC-MS | 2,3,4,5,6-Penta-O-acetyl-D-glucose, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001s-1049000000-735fd11b19acc0cfec1e | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-053i-1169000000-9de811ff6439bdded06a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-01p9-5192000000-6ef079e665faaf42b941 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-052k-6019000000-421048e865237bb9f853 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4r-9223000000-5f54ba2bb711fac1cedb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9120000000-78e14e14341a24df674f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-0039000000-6727197cbcc39b91f8bf | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-007y-2159000000-2630e5cbf0e62b819ed0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014j-5894000000-4df8062522da6a356249 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0059000000-8d110703cdba61c450a4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-9044000000-e7150f1faec6f8527f00 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4j-9047000000-5bdf67e006b51e242b24 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 92972 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB34223 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHS40-R:HHS41-S |
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EAFUS ID | 1503 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | Not Available |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | |
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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