Metabolite 6-methoxy-2-naphthylacetic acid
- Name
- 6-methoxy-2-naphthylacetic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 9H7K3YOD7Q
- CAS number
- Not Available
- Weight
- Average: 216.236
Monoisotopic: 216.078644246 - Chemical Formula
- C13H12O3
- InChI Key
- PHJFLPMVEFKEPL-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H12O3/c1-16-12-5-4-10-6-9(7-13(14)15)2-3-11(10)8-12/h2-6,8H,7H2,1H3,(H,14,15)
- IUPAC Name
- 2-(6-methoxynaphthalen-2-yl)acetic acid
- SMILES
- COC1=CC=C2C=C(CC(O)=O)C=CC2=C1
- 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]- 159.6333718 predictedDarkChem Lite v0.1.0 [M-H]- 146.82547 predictedDeepCCS 1.0 (2019) [M+H]+ 159.6048718 predictedDarkChem Lite v0.1.0 [M+H]+ 149.18347 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.6909718 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.27663 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060787
- ChemSpider
- 29843
- BindingDB
- 54706
- ChEBI
- 35628
- ChEMBL
- CHEMBL1105
- ZINC
- ZINC000002014886
- PDBe Ligand
- PWY
- Predicted Properties
Property Value Source Water Solubility 0.0377 mg/mL ALOGPS logP 2.85 ALOGPS logP 2.44 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 4.16 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.53 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 60.28 m3·mol-1 Chemaxon Polarizability 22.84 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon