Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2013-07-09 16:14:20 UTC |
---|
Update Date | 2019-07-23 07:15:38 UTC |
---|
HMDB ID | HMDB0061041 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | dehydronifedipine |
---|
Description | dehydronifedipine is a metabolite of nifedipine. Nifedipine (brand names Adalat, Nifediac, Cordipin, Nifedical, and Procardia) is a dihydropyridine calcium channel blocker. Its main uses are as an antianginal and antihypertensive, although a large number of other indications have recently been found for this agent, such as Raynaud's phenomenon, premature labor, and painful spasms of the esophagus such as in cancer and tetanus patients. (Wikipedia) |
---|
Structure | COC(=O)C1=C(C2=CC=CC=C2N(=O)=O)C(C(=O)OC)=C(C)N=C1C InChI=1S/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8H,1-4H3 |
---|
Synonyms | Value | Source |
---|
2,6-Dimethyl-4-(ortho-nitrophenyl)-3,5-pyridinedicarboxylic aciddimenthyl ester | HMDB | DDNPC | HMDB | 4-(2'-Nitrophenyl)-2,6-dimethylpyridine-3,5-dicarboxylic acid dimethyl ester | HMDB | 4-(2-Nitrophenyl)-3,5-bis(carboxymethyl)-2,6-dimethylpyridine | HMDB | Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate | HMDB | 3,5-Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylic acid | Generator |
|
---|
Chemical Formula | C17H16N2O6 |
---|
Average Molecular Weight | 344.3187 |
---|
Monoisotopic Molecular Weight | 344.100836254 |
---|
IUPAC Name | 3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate |
---|
Traditional Name | 3,5-dimethyl 2,6-dimethyl-4-(2-nitrophenyl)pyridine-3,5-dicarboxylate |
---|
CAS Registry Number | 67035-22-7 |
---|
SMILES | COC(=O)C1=C(C2=CC=CC=C2N(=O)=O)C(C(=O)OC)=C(C)N=C1C |
---|
InChI Identifier | InChI=1S/C17H16N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8H,1-4H3 |
---|
InChI Key | UMQHJQGNGLQJPF-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Pyridines and derivatives |
---|
Sub Class | Phenylpyridines |
---|
Direct Parent | Phenylpyridines |
---|
Alternative Parents | |
---|
Substituents | - 4-phenylpyridine
- Nitrobenzene
- Pyridine carboxylic acid
- Pyridine carboxylic acid or derivatives
- Nitroaromatic compound
- Methylpyridine
- Monocyclic benzene moiety
- Dicarboxylic acid or derivatives
- Benzenoid
- Heteroaromatic compound
- Methyl ester
- Carboxylic acid ester
- C-nitro compound
- Organic nitro compound
- Carboxylic acid derivative
- Organic oxoazanium
- Azacycle
- Organic 1,3-dipolar compound
- Propargyl-type 1,3-dipolar organic compound
- Allyl-type 1,3-dipolar organic compound
- Organic nitrogen compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organooxygen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | 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 IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - dehydronifedipine GC-MS (Non-derivatized) - 70eV, Positive | splash10-03ka-0093000000-831904dd9a77c733d983 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - dehydronifedipine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dehydronifedipine 10V, Positive-QTOF | splash10-0002-0009000000-806cebbc9d5a559691fd | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dehydronifedipine 20V, Positive-QTOF | splash10-0002-0009000000-ebff295e8be694cb3045 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dehydronifedipine 40V, Positive-QTOF | splash10-002b-1039000000-718584f2270e6267b657 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dehydronifedipine 10V, Negative-QTOF | splash10-0006-0009000000-70217cc4e695b83edc6c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dehydronifedipine 20V, Negative-QTOF | splash10-0006-0009000000-73875d97e871c4c6986a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dehydronifedipine 40V, Negative-QTOF | splash10-0f6y-3095000000-c4b429c19e1ec8b35171 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dehydronifedipine 10V, Negative-QTOF | splash10-0006-0009000000-a8e1d1f8f5792c8f92fe | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dehydronifedipine 20V, Negative-QTOF | splash10-0006-1029000000-a5bf780c99d0b9c724b1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dehydronifedipine 40V, Negative-QTOF | splash10-0002-9120000000-14f086faf1701f98ef12 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dehydronifedipine 10V, Positive-QTOF | splash10-03di-0009000000-622ce59a66964c54065d | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dehydronifedipine 20V, Positive-QTOF | splash10-03dj-0059000000-911fce1ff17ac8671668 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - dehydronifedipine 40V, Positive-QTOF | splash10-0aou-0190000000-d34b5829c3573ae636a7 | 2021-09-22 | Wishart Lab | View Spectrum |
|
---|