Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2021-09-24 07:43:01 UTC |
---|
Update Date | 2021-09-24 07:43:01 UTC |
---|
HMDB ID | HMDB0304166 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol |
---|
Description | 4-diphosphocytidyl-2-c-methyl-d-erythritol is a member of the class of compounds known as pyrimidine ribonucleoside diphosphates. Pyrimidine ribonucleoside diphosphates are pyrimidine ribonucleotides with diphosphate group linked to the ribose moiety. 4-diphosphocytidyl-2-c-methyl-d-erythritol is soluble (in water) and a moderately acidic compound (based on its pKa). 4-diphosphocytidyl-2-c-methyl-d-erythritol can be found in a number of food items such as pepper (c. chinense), pistachio, chestnut, and lupine, which makes 4-diphosphocytidyl-2-c-methyl-d-erythritol a potential biomarker for the consumption of these food products. 4-diphosphocytidyl-2-c-methyl-d-erythritol may be a unique E.coli metabolite. |
---|
Structure | [H][C@@](O)(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O)[C@@](C)(O)CO InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C14H25N3O14P2 |
---|
Average Molecular Weight | 521.3075 |
---|
Monoisotopic Molecular Weight | 521.081175547 |
---|
IUPAC Name | [({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2-hydroxy-4-imino-1,4-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][(2R,3S)-2,3,4-trihydroxy-3-methylbutoxy]phosphinic acid |
---|
Traditional Name | 4-cdp-2-C-methyl-D-erythritol |
---|
CAS Registry Number | Not Available |
---|
SMILES | [H][C@@](O)(COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=CC(=N)N=C2O)[C@]([H])(O)[C@]1([H])O)[C@@](C)(O)CO |
---|
InChI Identifier | InChI=1S/C14H25N3O14P2/c1-14(23,6-18)8(19)5-29-33(26,27)31-32(24,25)28-4-7-10(20)11(21)12(30-7)17-3-2-9(15)16-13(17)22/h2-3,7-8,10-12,18-21,23H,4-6H2,1H3,(H,24,25)(H,26,27)(H2,15,16,22)/t7-,8-,10-,11-,12-,14+/m1/s1 |
---|
InChI Key | YFAUKWZNPVBCFF-XHIBXCGHSA-N |
---|
Chemical Taxonomy |
---|
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. |
---|
Kingdom | Organic compounds |
---|
Super Class | Nucleosides, nucleotides, and analogues |
---|
Class | Pyrimidine nucleotides |
---|
Sub Class | Pyrimidine ribonucleotides |
---|
Direct Parent | Pyrimidine ribonucleoside diphosphates |
---|
Alternative Parents | |
---|
Substituents | - Pyrimidine ribonucleoside diphosphate
- Pentose phosphate
- Pentose-5-phosphate
- Glycosyl compound
- N-glycosyl compound
- Monosaccharide phosphate
- Organic pyrophosphate
- Pentose monosaccharide
- Aminopyrimidine
- Pyrimidone
- Monoalkyl phosphate
- Hydropyrimidine
- Monosaccharide
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Pyrimidine
- Imidolactam
- Alkyl phosphate
- Tetrahydrofuran
- Tertiary alcohol
- Heteroaromatic compound
- Secondary alcohol
- Polyol
- Azacycle
- Oxacycle
- Organoheterocyclic compound
- Alcohol
- Organonitrogen compound
- Hydrocarbon derivative
- Organic nitrogen compound
- Amine
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Organopnictogen compound
- Primary alcohol
- Primary amine
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | |
---|
Ontology |
---|
Not Available | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesNot Available |
---|
| MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 10V, Positive-QTOF | splash10-03di-0900010000-dd055cf6bd442a418647 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 20V, Positive-QTOF | splash10-03di-2900000000-4e622642413e6ebd8477 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 40V, Positive-QTOF | splash10-03di-6900000000-74e9c9a2a9edbdec480f | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 10V, Negative-QTOF | splash10-024i-8921880000-a4764a7c92b71559f802 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 20V, Negative-QTOF | splash10-01t9-9873300000-13a6ee53acf7e6b82639 | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 40V, Negative-QTOF | splash10-0bvl-5900000000-5fb1217b0273b9eb07ed | 2015-09-15 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 10V, Positive-QTOF | splash10-0f79-0002980000-b0c2dd0f91aa67816b82 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 20V, Positive-QTOF | splash10-08ou-0689210000-ce579339d5226e7cf795 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 40V, Positive-QTOF | splash10-0gvp-4975000000-183cd21e1b0b0bbffbdd | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 10V, Negative-QTOF | splash10-00di-0000090000-641c25f0d0828a8b13d8 | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 20V, Negative-QTOF | splash10-00fr-4211970000-3141df7963d44155286b | 2021-10-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(cytidine 5'-diphospho)-2-C-methyl-D-erythritol 40V, Negative-QTOF | splash10-004i-9134000000-c51a8f7c77198cc212bd | 2021-10-21 | Wishart Lab | View Spectrum |
|
---|