Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 19:13:18 UTC |
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Update date | 2019-11-26 03:21:44 UTC |
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Primary ID | FDB030421 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-deoxy-D-manno-octulosonate 8-phosphate |
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Description | 3-deoxy-d-manno-octulosonate 8-phosphate is a member of the class of compounds known as monosaccharide phosphates. Monosaccharide phosphates are monosaccharides comprising a phosphated group linked to the carbohydrate unit. 3-deoxy-d-manno-octulosonate 8-phosphate is soluble (in water) and a moderately acidic compound (based on its pKa). 3-deoxy-d-manno-octulosonate 8-phosphate can be found in a number of food items such as green zucchini, okra, nopal, and grape, which makes 3-deoxy-d-manno-octulosonate 8-phosphate a potential biomarker for the consumption of these food products. |
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CAS Number | Not Available |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C8H15O11P |
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IUPAC name | (4R,5R,6R,7R)-4,5,6,7-tetrahydroxy-2-oxo-8-(phosphonooxy)octanoic acid |
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InChI Identifier | InChI=1S/C8H15O11P/c9-3(1-4(10)8(14)15)6(12)7(13)5(11)2-19-20(16,17)18/h3,5-7,9,11-13H,1-2H2,(H,14,15)(H2,16,17,18)/t3-,5-,6-,7-/m1/s1 |
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InChI Key | RTNBXJBOAIDPME-SHUUEZRQSA-N |
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Isomeric SMILES | O[C@H](COP(O)(O)=O)[C@@H](O)[C@H](O)[C@H](O)CC(=O)C(O)=O |
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Average Molecular Weight | 318.1719 |
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Monoisotopic Molecular Weight | 318.035197834 |
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Classification |
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Description | Belongs to the class of organic compounds known as monosaccharide phosphates. These are monosaccharides comprising a phosphated group linked to the carbohydrate unit. |
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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 | Monosaccharide phosphates |
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Alternative Parents | |
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Substituents | - Octose monosaccharide
- Monosaccharide phosphate
- Medium-chain keto acid
- Monoalkyl phosphate
- Sugar acid
- Alpha-keto acid
- Alkyl phosphate
- Beta-hydroxy ketone
- Phosphoric acid ester
- Organic phosphoric acid derivative
- Keto acid
- Alpha-hydroxy ketone
- Secondary alcohol
- Ketone
- Polyol
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Alcohol
- Carbonyl group
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Ontology | No ontology term |
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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 | Not Available |
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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 | splash10-0v4i-4589000000-a0dbdc38e7189054c043 | 2019-02-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00dm-9520000000-f4aa6d55907b36b55149 | 2019-02-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00dm-9400000000-53b3540010db720e7b3b | 2019-02-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00os-4901000000-a0d90f1eeb6901c73e62 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9300000000-cba540efff9aece0cff8 | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-3686de00134eedb01c8f | 2019-02-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0gba-1649000000-301fcfea8fe82ef52971 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-9600000000-7b163bc18fc31548da2f | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9100000000-f92c01da457c5dc15e28 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014j-3069000000-1bf921f2359673cb8175 | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004j-9110000000-025343be14f1a004cfca | 2021-10-21 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004j-9000000000-6c57b702ebcbe8046cd5 | 2021-10-21 | 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 | Not Available |
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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 | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | Not Available |
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EAFUS ID | Not Available |
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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 | Not Available |
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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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