| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:45:24 UTC |
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| Update Date | 2020-04-22 15:08:01 UTC |
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| BMDB ID | BMDB0001399 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | 4,6-Dideoxy-4-oxo-dTDP-D-glucose |
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| Description | 4,6-Dideoxy-4-oxo-dTDP-D-glucose, also known as dTDP-4-oxo-6-deoxy-D-glucose or dTDP-4-dehydro-6-deoxy-L-mannose, 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. 4,6-Dideoxy-4-oxo-dTDP-D-glucose is an extremely weak basic (essentially neutral) compound (based on its pKa). 4,6-Dideoxy-4-oxo-dTDP-D-glucose exists in all living organisms, ranging from bacteria to humans. |
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| Structure | |
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| Synonyms | | Value | Source |
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| dTDP-4-Dehydro-6-deoxy-D-glucose | HMDB | | dTDP-4-Dehydro-6-deoxy-L-mannose | HMDB | | dTDP-4-Dehydro-L-rhamnose | HMDB | | dTDP-4-oxo-6-Deoxy-D-glucose | HMDB | | dTDP-4-oxo-6-Deoxy-L-mannose | HMDB | | dTDP-4-oxo-L-Rhamnose | HMDB | | TDP-4-Keto-6-deoxy-D-glucose | HMDB | | TDP-4-oxo-6-Deoxy-D-glucose | HMDB | | dTDP-6-Deoxy-4-ketoglucose | HMDB | | dTDP-KDG | HMDB | | dTDP-6-Deoxy-D-xylo-4-hexulose | MeSH | | Thymidine diphosphate-6-deoxy-xylo-4-hexulose, alpha-isomer | MeSH | | Thymidine diphosphate-6-deoxy-xylo-4-hexulose | MeSH | | dTDP-DXH | MeSH | | Thymidine diphosphate-6-deoxy-D-xylo-4-hexulose | MeSH |
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| Chemical Formula | C16H24N2O15P2 |
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| Average Molecular Weight | 546.3137 |
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| Monoisotopic Molecular Weight | 546.065191132 |
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| IUPAC Name | {[(3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy}({[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy})phosphinic acid |
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| Traditional Name | [(3R,4R,6R)-3,4-dihydroxy-6-methyl-5-oxooxan-2-yl]oxy({hydroxy[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy)phosphinic acid |
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| CAS Registry Number | Not Available |
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| SMILES | C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@H](O)[C@@H](O)C1=O |
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| InChI Identifier | InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-10,12-13,15,19,21-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,12+,13-,15?/m1/s1 |
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| InChI Key | PSXWNITXWWECNY-SRPWTXKTSA-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
- Organic pyrophosphate
- Pyrimidone
- Monoalkyl phosphate
- Hydropyrimidine
- Organic phosphoric acid derivative
- Pyrimidine
- Oxane
- Phosphoric acid ester
- Alkyl phosphate
- Heteroaromatic compound
- Vinylogous amide
- Tetrahydrofuran
- Secondary alcohol
- Lactam
- Ketone
- Urea
- Cyclic ketone
- Oxacycle
- Azacycle
- Organoheterocyclic compound
- Organooxygen compound
- Organonitrogen compound
- Hydrocarbon derivative
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Alcohol
- Carbonyl group
- Aromatic heteromonocyclic compound
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| Molecular Framework | Aromatic heteromonocyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | |
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| Physical Properties |
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| State | Solid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | |
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