Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 05:32:48 UTC |
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Update Date | 2016-11-09 01:21:15 UTC |
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Accession Number | CHEM035172 |
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Identification |
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Common Name | dTDP-D-glucose |
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Class | Small Molecule |
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Description | dTDP-D-Glucose belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. dTDP-D-Glucose is possibly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). dTDP-D-Glucose exists in all living organisms, ranging from bacteria to humans. In cattle, dTDP-D-glucose is involved in a couple of metabolic pathways, which include the nucleotide sugars metabolism pathway and the fructose and mannose degradation pathway. |
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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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dTDP-delta-Glucose | HMDB | dTDP-Glucose | HMDB | DTDPglucose | HMDB | mono-a-D-Glucopyranosyl ester | HMDB | mono-alpha-D-Glucopyranosyl ester | HMDB | mono-alpha-delta-Glucopyranosyl ester | HMDB | TDP-D-Glucose | HMDB | TDP-delta-Glucose | HMDB | TDP-GLC | HMDB | TDPG | HMDB | Thymidine 5-diphosphate-D-glucose | HMDB | Thymidine 5-diphosphate-delta-glucose | HMDB |
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Chemical Formula | C16H26N2O16P2 |
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Average Molecular Mass | 564.329 g/mol |
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Monoisotopic Mass | 564.076 g/mol |
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CAS Registry Number | 2196-62-5 |
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IUPAC Name | {[hydroxy({[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphinic acid |
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Traditional Name | dtdp-D-glucose |
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SMILES | CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O |
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InChI Identifier | InChI=1S/C16H26N2O16P2/c1-6-3-18(16(25)17-14(6)24)10-2-7(20)9(31-10)5-30-35(26,27)34-36(28,29)33-15-13(23)12(22)11(21)8(4-19)32-15/h3,7-13,15,19-23H,2,4-5H2,1H3,(H,26,27)(H,28,29)(H,17,24,25)/t7-,8+,9+,10+,11+,12-,13+,15?/m0/s1 |
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InChI Key | YSYKRGRSMLTJNL-KFQCIAAJSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group. |
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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 nucleotide sugars |
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Direct Parent | Pyrimidine nucleotide sugars |
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Alternative Parents | |
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Substituents | - Pyrimidine nucleotide sugar
- Pyrimidine 2'-deoxyribonucleoside diphosphate
- Pentose phosphate
- Monosaccharide phosphate
- Organic pyrophosphate
- Monoalkyl phosphate
- Pyrimidone
- Hydropyrimidine
- Phosphoric acid ester
- Monosaccharide
- Organic phosphoric acid derivative
- Oxane
- Alkyl phosphate
- Pyrimidine
- Heteroaromatic compound
- Vinylogous amide
- Tetrahydrofuran
- Urea
- Lactam
- Secondary alcohol
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Polyol
- Organooxygen compound
- Organonitrogen compound
- Alcohol
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic nitrogen compound
- Primary alcohol
- Organic oxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | |
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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 | splash10-054p-7920560000-231b6626719eee6c053e | Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive | splash10-0600-9411517000-1aaf284fc97b157c78d4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0900000000-312a08522e3cb22b111b | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-2921000000-d3da9a944bb5a8c62cfb | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-4900000000-415f5eced8f6fd67d535 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0ik9-1403290000-6b2a8c7a42ac2eaa39c3 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0fbc-4905010000-8e6b9db92566b846a800 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a6u-4901000000-4c65036f67c107c3bdf5 | 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 | 1D NMR | 1H 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 | HMDB0001328 |
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FooDB ID | FDB022557 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | 36175 |
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BioCyc ID | Not Available |
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METLIN ID | 6163 |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | 388455 |
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ChEBI ID | 35248 |
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PubChem Compound ID | 439324 |
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Kegg Compound ID | C00842 |
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YMDB ID | Not Available |
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ECMDB ID | ECMDB01328 |
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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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