Metabolite Isosorbide mononitrate 2-glucuronide
- Name
- Isosorbide mononitrate 2-glucuronide
- Description
- Not Available
- Structure
Structure for Isosorbide mononitrate 2-glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 367.263
Monoisotopic: 367.075074991 - Chemical Formula
- C12H17NO12
- InChI Key
- MQHSDQNPAIOBOQ-KUUDHLLYSA-N
- InChI
- InChI=1S/C12H17NO12/c14-5-6(15)10(11(17)18)24-12(7(5)16)23-3-1-21-9-4(25-13(19)20)2-22-8(3)9/h3-10,12,14-16H,1-2H2,(H,17,18)/t3-,4+,5-,6-,7+,8+,9+,10-,12?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-6-{[(3S,3aR,6R,6aS)-6-(nitrooxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- [H][C@]12OC[C@@H](O[N+]([O-])=O)[C@@]1([H])OC[C@@H]2OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.61252 predictedDeepCCS 1.0 (2019) [M+H]+ 167.43742 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.04324 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 44205601
- Predicted Properties
Property Value Source logP -2.2 Chemaxon pKa (Strongest Acidic) 3.24 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 12 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 187.28 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 69.35 m3·mol-1 Chemaxon Polarizability 31.54 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon