Metabolite Nateglinide glucuronide and isomers (M4/M5/M6)
- Name
- Nateglinide glucuronide and isomers (M4/M5/M6)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 493.5467
Monoisotopic: 493.231181723 - Chemical Formula
- C25H35NO9
- InChI Key
- YTIRWNSTJVSCRW-VJQMJTOBSA-N
- InChI
- InChI=1S/C25H35NO9/c1-13(2)15-8-10-16(11-9-15)22(30)26-17(12-14-6-4-3-5-7-14)24(33)35-25-20(29)18(27)19(28)21(34-25)23(31)32/h3-7,13,15-21,25,27-29H,8-12H2,1-2H3,(H,26,30)(H,31,32)/t15?,16-,17-,18+,19+,20-,21+,25?/m1/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(2R)-3-phenyl-2-{[4-(propan-2-yl)cyclohexyl]formamido}propanoyl]oxy}oxane-2-carboxylic acid
- SMILES
- CC(C)C1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- Reactions
- Nateglinide Nateglinide glucuronide and isomers (M4/M5/M6)
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.14323 predictedDeepCCS 1.0 (2019) [M+H]+ 204.96815 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.57608 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.316 mg/mL ALOGPS logP 1.44 ALOGPS logP 2.08 Chemaxon logS -3.2 ALOGPS pKa (Strongest Acidic) 3.17 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 162.62 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 121.76 m3·mol-1 Chemaxon Polarizability 51.72 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