Metabolite 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (6-OH conjugated) glycine conjugate
- Name
- 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (6-OH conjugated) glycine conjugate
- Description
- Not Available
- Structure
Structure for 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (6-OH conjugated) glycine conjugate
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 449.456
Monoisotopic: 449.168581453 - Chemical Formula
- C22H27NO9
- InChI Key
- XLVSOFYICJRJRS-CGIRJPBUSA-N
- InChI
- InChI=1S/C22H27NO9/c1-11(24)2-3-12-4-5-14-9-15(7-6-13(14)8-12)31-22-19(29)17(27)18(28)20(32-22)21(30)23-10-16(25)26/h4-9,11,17-20,22,24,27-29H,2-3,10H2,1H3,(H,23,30)(H,25,26)/t11?,17-,18-,19+,20-,22?/m0/s1
- IUPAC Name
- 2-{[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[6-(3-hydroxybutyl)naphthalen-2-yl]oxy}oxan-2-yl]formamido}acetic acid
- SMILES
- CC(O)CCC1=CC2=C(C=C1)C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)NCC(O)=O)C=C2
- Reactions
- Nabumetone 4-(6-Methoxy-2-naphthyl)- butan-2-ol
- 4-(6-Methoxy-2-naphthyl)- butan-2-ol 4-(6-Methoxy-2-naphthyl)- butan-2-ol glucuronide
- 4-(6-Methoxy-2-naphthyl)- butan-2-ol 4-(6-hydroxy-2-naphthyl)- butan-2-ol
- Nabumetone 4-(6-Hydroxy-2-naphthyl)- butan-2-one
- 4-(6-Hydroxy-2-naphthyl)- butan-2-one 4-(6-Hydroxy-2-naphthyl)- butan-2-one sulfate
- 4-(6-Hydroxy-2-naphthyl)- butan-2-one 4-(6-Hydroxy-2-naphthyl)- butan-2-one glucuronide
- 4-(6-Hydroxy-2-naphthyl)- butan-2-one 4-(6-hydroxy-2-naphthyl)- butan-2-ol
- Nabumetone 4-(6-Methoxy-2-naphthyl)- butan-2-ol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 198.43495 predictedDeepCCS 1.0 (2019) [M+H]+ 200.64328 predictedDeepCCS 1.0 (2019) [M+Na]+ 206.69405 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.792 mg/mL ALOGPS logP 0.57 ALOGPS logP -0.011 Chemaxon logS -2.8 ALOGPS pKa (Strongest Acidic) 3.15 Chemaxon pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 165.78 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 109.9 m3·mol-1 Chemaxon Polarizability 45.66 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon