Metabolite Inositol trinicotinate
- Name
- Inositol trinicotinate
- Description
- Not Available
- Structure
Structure for Inositol trinicotinate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 495.444
Monoisotopic: 495.127779268 - Chemical Formula
- C24H21N3O9
- InChI Key
- RAGXYPBQUPWFPB-OLGWUGKESA-N
- InChI
- InChI=1S/C24H21N3O9/c28-16-17(29)19(34-22(31)13-4-1-7-25-10-13)21(36-24(33)15-6-3-9-27-12-15)20(18(16)30)35-23(32)14-5-2-8-26-11-14/h1-12,16-21,28-30H/t16-,17-,18-,19+,20-,21-/m0/s1
- IUPAC Name
- (1S,2S,3S,4S,5R,6S)-2,3,4-trihydroxy-5,6-bis(pyridine-3-carbonyloxy)cyclohexyl pyridine-3-carboxylate
- SMILES
- O[C@@H]1[C@H](O)[C@H](OC(=O)C2=CC=CN=C2)[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]- 198.4075 predictedDeepCCS 1.0 (2019) [M+H]+ 200.72769 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.50981 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.525 mg/mL ALOGPS logP 0.92 ALOGPS logP 0.051 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 12.56 Chemaxon pKa (Strongest Basic) 3.72 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 178.26 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 118.77 m3·mol-1 Chemaxon Polarizability 46.57 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon