Metabolite 6-O-desmethyl-MPA (DM-MPA)
- Name
- 6-O-desmethyl-MPA (DM-MPA)
- Description
- Not Available
- Structure
Structure for 6-O-desmethyl-MPA (DM-MPA)
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 320.3371
Monoisotopic: 320.125988372 - Chemical Formula
- C17H20O6
- InChI Key
- HPNSFSBZBAHARI-RUDMXATFSA-N
- InChI
- InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
- IUPAC Name
- (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
- SMILES
- COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 188.3060478 predictedDarkChem Lite v0.1.0 [M-H]- 188.3875478 predictedDarkChem Lite v0.1.0 [M-H]- 193.3456478 predictedDarkChem Lite v0.1.0 [M-H]- 174.08586 predictedDeepCCS 1.0 (2019) [M-H]- 188.3060478 predictedDarkChem Lite v0.1.0 [M-H]- 188.3875478 predictedDarkChem Lite v0.1.0 [M-H]- 193.3456478 predictedDarkChem Lite v0.1.0 [M-H]- 174.08586 predictedDeepCCS 1.0 (2019) [M+H]+ 187.1719478 predictedDarkChem Lite v0.1.0 [M+H]+ 188.4285478 predictedDarkChem Lite v0.1.0 [M+H]+ 190.6414478 predictedDarkChem Lite v0.1.0 [M+H]+ 176.44386 predictedDeepCCS 1.0 (2019) [M+H]+ 187.1719478 predictedDarkChem Lite v0.1.0 [M+H]+ 188.4285478 predictedDarkChem Lite v0.1.0 [M+H]+ 190.6414478 predictedDarkChem Lite v0.1.0 [M+H]+ 176.44386 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.0479478 predictedDarkChem Lite v0.1.0 [M+Na]+ 188.5075478 predictedDarkChem Lite v0.1.0 [M+Na]+ 191.1732478 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.06657 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.0479478 predictedDarkChem Lite v0.1.0 [M+Na]+ 188.5075478 predictedDarkChem Lite v0.1.0 [M+Na]+ 191.1732478 predictedDarkChem Lite v0.1.0 [M+Na]+ 184.06657 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0015159
- ChemSpider
- 393865
- BindingDB
- 19264
- ChEBI
- 168396
- ChEMBL
- CHEMBL866
- ZINC
- ZINC000000001758
- PharmGKB
- PA164748728
- PDBe Ligand
- MOA
- Predicted Properties
Property Value Source Water Solubility 0.0355 mg/mL ALOGPS logP 2.36 ALOGPS logP 3.53 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 3.57 Chemaxon pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 93.06 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 85.23 m3·mol-1 Chemaxon Polarizability 32.95 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