Metabolite 6-hydroxy-naphthylacetic acid glucuronide
- Name
- 6-hydroxy-naphthylacetic acid glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 378.333
Monoisotopic: 378.09508216 - Chemical Formula
- C18H18O9
- InChI Key
- CAJJAAUTSZDBBX-PDHYLSHYSA-N
- InChI
- InChI=1S/C18H18O9/c19-11-4-3-9-5-8(1-2-10(9)7-11)6-12(20)26-18-15(23)13(21)14(22)16(27-18)17(24)25/h1-5,7,13-16,18-19,21-23H,6H2,(H,24,25)/t13-,14-,15+,16-,18?/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[2-(6-hydroxynaphthalen-2-yl)acetyl]oxy}oxane-2-carboxylic acid
- SMILES
- O[C@@H]1[C@@H](O)C(OC(=O)CC2=CC3=CC=C(O)C=C3C=C2)O[C@@H]([C@H]1O)C(O)=O
- Reactions
- Nabumetone 3-OH-nabumetone
- 3-OH-nabumetone 6-methoxy-2-naphthylacetic acid
- 6-methoxy-2-naphthylacetic acid 6-hydroxy-naphthylacetic acid
- 6-hydroxy-naphthylacetic acid 6-hydroxy-naphthylacetic acid glucuronide
- 6-hydroxy-naphthylacetic acid 6-hydroxy-naphthylacetic acid sulfate
- 6-methoxy-2-naphthylacetic acid 6-methoxy-naphthylacetic acid glucuronide
- 6-methoxy-2-naphthylacetic acid 6-hydroxy-naphthylacetic acid
- 3-OH-nabumetone reduced 3-hydroxy-nabumetone
- reduced 3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone
- reduced O-desmethyl-3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone glucuronide
- reduced O-desmethyl-3-hydroxy-nabumetone glucuronide reduced O-desmethyl-3-hydroxy-nabumetone glucuronide glycine conjugate
- reduced O-desmethyl-3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone glucuronide
- reduced 3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone
- 3-OH-nabumetone O-desmethyl-3-hydroxy-nabumetone
- O-desmethyl-3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone
- reduced O-desmethyl-3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone glucuronide
- reduced O-desmethyl-3-hydroxy-nabumetone glucuronide reduced O-desmethyl-3-hydroxy-nabumetone glucuronide glycine conjugate
- reduced O-desmethyl-3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone glucuronide
- O-desmethyl-3-hydroxy-nabumetone reduced O-desmethyl-3-hydroxy-nabumetone
- 3-OH-nabumetone 6-methoxy-2-naphthylacetic acid
- Nabumetone 3-OH-nabumetone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 184.06699 predictedDeepCCS 1.0 (2019) [M+H]+ 186.46255 predictedDeepCCS 1.0 (2019) [M+Na]+ 192.44365 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 1.61 mg/mL ALOGPS logP 0.47 ALOGPS logP 0.35 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 3.36 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 153.75 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 88.1 m3·mol-1 Chemaxon Polarizability 36.54 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 No Chemaxon