Metabolite 4-(6-Methoxy-2-naphthyl)- butan-2-ol glucuronide
- Name
- 4-(6-Methoxy-2-naphthyl)- butan-2-ol glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 406.431
Monoisotopic: 406.162767797 - Chemical Formula
- C21H26O8
- InChI Key
- FCKFEZZRPILLJZ-JGKCOXQMSA-N
- InChI
- InChI=1S/C21H26O8/c1-11(28-21-18(24)16(22)17(23)19(29-21)20(25)26)3-4-12-5-6-14-10-15(27-2)8-7-13(14)9-12/h5-11,16-19,21-24H,3-4H2,1-2H3,(H,25,26)/t11?,16-,17-,18+,19-,21?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[4-(6-methoxynaphthalen-2-yl)butan-2-yl]oxy}oxane-2-carboxylic acid
- SMILES
- COC1=CC2=C(C=C1)C=C(CCC(C)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(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
- 4-(6-hydroxy-2-naphthyl)- butan-2-ol 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (6-OH conjugated)
- 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (6-OH conjugated) 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (6-OH conjugated) glycine conjugate
- 4-(6-hydroxy-2-naphthyl)- butan-2-ol 4-(6-hydroxy-2-naphthyl)- butan-2-ol sulfate
- 4-(6-hydroxy-2-naphthyl)- butan-2-ol 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (2-OH conjugated)
- 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (2-OH conjugated) 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (2-OH conjugated) glycine conjugate
- 4-(6-hydroxy-2-naphthyl)- butan-2-ol 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (6-OH conjugated)
- 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]- 187.47365 predictedDeepCCS 1.0 (2019) [M+H]+ 189.86922 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.9128 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.397 mg/mL ALOGPS logP 1.8 ALOGPS logP 1.74 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 3.54 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 125.68 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 101.84 m3·mol-1 Chemaxon Polarizability 42.5 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon