Record Information |
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Version | 1.0 |
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Creation date | 2011-09-21 00:12:09 UTC |
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Update date | 2015-07-21 06:57:09 UTC |
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Primary ID | FDB022324 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | Uridine diphosphate acetylgalactosamine 4-sulfate |
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Description | Uridine diphosphate acetylgalactosamine 4-sulfate, also known as UDP-N-acetylgalactosamine 4-sulfate or UDP-galnac-S, belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. Uridine diphosphate acetylgalactosamine 4-sulfate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make uridine diphosphate acetylgalactosamine 4-sulfate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Uridine diphosphate acetylgalactosamine 4-sulfate. |
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CAS Number | 3863-56-7 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C17H27N3O20P2S |
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IUPAC name | [({[(2R,3S,4R,5R)-3-[({[(2R,3R,4R,5R)-5-amino-1,2,4-trihydroxy-6,7-dioxooctan-3-yl]oxy}sulfonyl)oxy]-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid |
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InChI Identifier | InChI=1S/C17H27N3O20P2S/c1-6(22)11(25)10(18)12(26)14(7(23)4-21)38-43(34,35)39-15-8(5-36-42(32,33)40-41(29,30)31)37-16(13(15)27)20-3-2-9(24)19-17(20)28/h2-3,7-8,10,12-16,21,23,26-27H,4-5,18H2,1H3,(H,32,33)(H,19,24,28)(H2,29,30,31)/t7-,8-,10+,12-,13-,14+,15-,16-/m1/s1 |
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InChI Key | MVHRGUAARHOHCJ-JANKDUHBSA-N |
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Isomeric SMILES | CC(=O)C(=O)[C@H](N)[C@@H](O)[C@@H](OS(=O)(=O)O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)[C@H](O)CO |
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Average Molecular Weight | 687.417 |
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Monoisotopic Molecular Weight | 687.038384033 |
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Classification |
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Description | Belongs to the class of organic compounds known as pyrimidine ribonucleoside diphosphates. These are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. |
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Kingdom | Organic compounds |
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Super Class | Nucleosides, nucleotides, and analogues |
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Class | Pyrimidine nucleotides |
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Sub Class | Pyrimidine ribonucleotides |
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Direct Parent | Pyrimidine ribonucleoside diphosphates |
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Alternative Parents | |
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Substituents | - Pyrimidine ribonucleoside diphosphate
- Pentose-5-phosphate
- Pentose phosphate
- Glycosyl compound
- N-glycosyl compound
- Pentose monosaccharide
- Organic pyrophosphate
- Monosaccharide phosphate
- Pyrimidone
- Sulfuric acid diester
- Monoalkyl phosphate
- Amino saccharide
- Alpha-diketone
- Phosphoric acid ester
- Beta-aminoketone
- Beta-hydroxy ketone
- Pyrimidine
- Sulfuric acid ester
- Alkyl sulfate
- Alkyl phosphate
- Monosaccharide
- Organic phosphoric acid derivative
- Hydropyrimidine
- Tetrahydrofuran
- Organic sulfuric acid or derivatives
- Alpha-aminoketone
- Heteroaromatic compound
- Vinylogous amide
- Ketone
- Lactam
- Urea
- Secondary alcohol
- Polyol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Primary amine
- Primary aliphatic amine
- Organic nitrogen compound
- Alcohol
- Organic oxygen compound
- Amine
- Hydrocarbon derivative
- Carbonyl group
- Organic oxide
- Organopnictogen compound
- Primary alcohol
- Organonitrogen compound
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Disposition | Biological location: Source: |
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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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Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-03kc-9220124000-79cda7c8037481659d82 | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_1_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_1, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_2, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_3, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_4, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_5, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_6, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_7, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_8, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_9, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_10, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_11, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_12, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_13, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Uridine diphosphate acetylgalactosamine 4-sulfate, TMS_2_14, 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 | splash10-03di-1900003000-85980a1c193e47afbb93 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-03di-6900000000-d52eb84653bbd4f831f8 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03di-7900000000-c07851e38db539a734ab | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03g3-4700039000-453c8f226a99307b4eff | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01t9-9600001000-f1175285415919e3ec81 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9200000000-bd3297369a67fee46f99 | 2017-09-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0000092000-776c8bca3f9939dd5ea5 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-01bi-1000190000-8f9834c35c8b8e6e616e | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000030000-0090e623e45d1b6a0b08 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03ds-3400059000-fcab821fdcb18802dcc7 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08fu-9100010000-d43b1eee86cd62324ea6 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-03dm-9000010000-7ea3c60be3c430bb6819 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 17216024 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | C04426 |
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Pubchem Compound ID | 22833553 |
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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 | HMDB00934 |
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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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