Metabolite 1,2-glyceryl dinitrate
- Name
- 1,2-glyceryl dinitrate
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 8542I4GE54
- CAS number
- Not Available
- Weight
- Average: 227.0865
Monoisotopic: 227.002578773 - Chemical Formula
- C3H5N3O9
- InChI Key
- SNIOPGDIGTZGOP-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H5N3O9/c7-4(8)13-1-3(15-6(11)12)2-14-5(9)10/h3H,1-2H2
- IUPAC Name
- 1,3-bis(nitrooxy)propan-2-yl nitrate
- SMILES
- [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-])=O
- Reactions
- Nitroglycerin 1,2-glyceryl dinitrate, 1,3-glyceryl dinitrate, and Nitrite
- Nitrite Nitric oxide and S-nitrosothiol
- Nitroglycerin 1,2-glyceryl dinitrate, 1,3-glyceryl dinitrate, and Nitrite
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udi-2910000000-7e0a7efb140cbfba7482 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 147.0404626 predictedDarkChem Lite v0.1.0 [M-H]- 147.0637626 predictedDarkChem Lite v0.1.0 [M-H]- 120.897606 predictedDeepCCS 1.0 (2019) [M-H]- 147.0404626 predictedDarkChem Lite v0.1.0 [M-H]- 147.0637626 predictedDarkChem Lite v0.1.0 [M-H]- 147.0404626 predictedDarkChem Lite v0.1.0 [M-H]- 147.0637626 predictedDarkChem Lite v0.1.0 [M-H]- 147.0404626 predictedDarkChem Lite v0.1.0 [M-H]- 147.0637626 predictedDarkChem Lite v0.1.0 [M-H]- 147.0404626 predictedDarkChem Lite v0.1.0 [M-H]- 147.0637626 predictedDarkChem Lite v0.1.0 [M-H]- 147.0404626 predictedDarkChem Lite v0.1.0 [M-H]- 147.0637626 predictedDarkChem Lite v0.1.0 [M-H]- 120.897606 predictedDeepCCS 1.0 (2019) [M-H]- 120.897606 predictedDeepCCS 1.0 (2019) [M-H]- 120.897606 predictedDeepCCS 1.0 (2019) [M-H]- 120.897606 predictedDeepCCS 1.0 (2019) [M-H]- 120.897606 predictedDeepCCS 1.0 (2019) [M+H]+ 146.3201626 predictedDarkChem Lite v0.1.0 [M+H]+ 148.1231626 predictedDarkChem Lite v0.1.0 [M+H]+ 123.7891 predictedDeepCCS 1.0 (2019) [M+H]+ 146.3201626 predictedDarkChem Lite v0.1.0 [M+H]+ 148.1231626 predictedDarkChem Lite v0.1.0 [M+H]+ 146.3201626 predictedDarkChem Lite v0.1.0 [M+H]+ 148.1231626 predictedDarkChem Lite v0.1.0 [M+H]+ 146.3201626 predictedDarkChem Lite v0.1.0 [M+H]+ 148.1231626 predictedDarkChem Lite v0.1.0 [M+H]+ 146.3201626 predictedDarkChem Lite v0.1.0 [M+H]+ 148.1231626 predictedDarkChem Lite v0.1.0 [M+H]+ 146.3201626 predictedDarkChem Lite v0.1.0 [M+H]+ 148.1231626 predictedDarkChem Lite v0.1.0 [M+H]+ 123.7891 predictedDeepCCS 1.0 (2019) [M+H]+ 123.7891 predictedDeepCCS 1.0 (2019) [M+H]+ 123.7891 predictedDeepCCS 1.0 (2019) [M+H]+ 123.7891 predictedDeepCCS 1.0 (2019) [M+H]+ 123.7891 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.4105626 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.5838626 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.70872 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.4105626 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.5838626 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.4105626 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.5838626 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.4105626 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.5838626 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.4105626 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.5838626 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.4105626 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.5838626 predictedDarkChem Lite v0.1.0 [M+Na]+ 132.70872 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.70872 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.70872 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.70872 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.70872 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0014865
- KEGG Compound
- C07455
- ChemSpider
- 4354
- ChEBI
- 28787
- ChEMBL
- CHEMBL730
- ZINC
- ZINC000008214625
- PharmGKB
- PA450644
- PDBe Ligand
- TNG
- Predicted Properties
Property Value Source Water Solubility 0.204 mg/mL ALOGPS logP 1.25 ALOGPS logP 0.26 Chemaxon logS -3 ALOGPS pKa (Strongest Basic) -5.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 157.11 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 37.59 m3·mol-1 Chemaxon Polarizability 15.68 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon