Metabolite 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (2-OH conjugated)
- Name
- 4-(6-hydroxy-2-naphthyl)- butan-2-ol glucuronide (2-OH conjugated)
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 392.404
Monoisotopic: 392.147117733 - Chemical Formula
- C20H24O8
- InChI Key
- CAAIHLAVWBMMAA-KRPYDLPLSA-N
- InChI
- InChI=1S/C20H24O8/c1-10(27-20-17(24)15(22)16(23)18(28-20)19(25)26)2-3-11-4-5-13-9-14(21)7-6-12(13)8-11/h4-10,15-18,20-24H,2-3H2,1H3,(H,25,26)/t10?,15-,16-,17+,18-,20?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[4-(6-hydroxynaphthalen-2-yl)butan-2-yl]oxy}oxane-2-carboxylic acid
- SMILES
- CC(CCC1=CC2=C(C=C1)C=C(O)C=C2)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
- 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-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 glucuronide 4-(6-Hydroxy-2-naphthyl)- butan-2-one glucuronide glycine conjugate
- 4-(6-Hydroxy-2-naphthyl)- butan-2-one 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 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]- 186.04759 predictedDeepCCS 1.0 (2019) [M+H]+ 188.44316 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.8758 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.625 mg/mL ALOGPS logP 1.83 ALOGPS logP 1.59 Chemaxon logS -2.8 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 5 Chemaxon Polar Surface Area 136.68 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 97.36 m3·mol-1 Chemaxon Polarizability 40.26 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