Metabolite Inositol dinicotinate
- Name
- Inositol dinicotinate
- Description
- Not Available
- Structure
Structure for Inositol dinicotinate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 390.348
Monoisotopic: 390.106315548 - Chemical Formula
- C18H18N2O8
- InChI Key
- AXGCPQBCVRKDKJ-CMXYNOPPSA-N
- InChI
- InChI=1S/C18H18N2O8/c21-11-12(22)14(24)16(28-18(26)10-4-2-6-20-8-10)15(13(11)23)27-17(25)9-3-1-5-19-7-9/h1-8,11-16,21-24H/t11-,12-,13-,14+,15-,16-/m0/s1
- IUPAC Name
- (1S,2S,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate
- SMILES
- O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2=CC=CN=C2)[C@@H](OC(=O)C2=CC=CN=C2)[C@H]1O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 179.61003 predictedDeepCCS 1.0 (2019) [M+H]+ 181.93454 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.84706 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 5.72 mg/mL ALOGPS logP -0.14 ALOGPS logP -1.2 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 12.44 Chemaxon pKa (Strongest Basic) 3.54 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 159.3 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 91.11 m3·mol-1 Chemaxon Polarizability 36.39 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon