Metabolite α-artenimol-β-glucuronide
- Name
- α-artenimol-β-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 460.476
Monoisotopic: 460.19446185 - Chemical Formula
- C21H32O11
- InChI Key
- ZPXMEOGHWWIMAF-WYFBVGHMSA-N
- InChI
- InChI=1S/C21H32O11/c1-8-4-5-11-9(2)17(28-18-14(24)12(22)13(23)15(27-18)16(25)26)29-19-21(11)10(8)6-7-20(3,30-19)31-32-21/h8-15,17-19,22-24H,4-7H2,1-3H3,(H,25,26)/t8-,9-,10?,11?,12+,13+,14-,15+,17?,18?,19-,20-,21-/m1/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1R,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-yl]oxy}oxane-2-carboxylic acid
- SMILES
- C[C@@H]1CCC2[C@@H](C)C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)O[C@@H]3O[C@@]4(C)CCC1[C@@]23OO4
- Reactions
- Artenimol α-artenimol-β-glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.335 predictedDeepCCS 1.0 (2019) [M+H]+ 205.23042 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.85564 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 8.79 mg/mL ALOGPS logP 0.96 ALOGPS logP 1.39 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 3.22 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 153.37 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 102.19 m3·mol-1 Chemaxon Polarizability 46.06 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon