Metabolite 6-O-desmethyl-mycophenolic acid
- Name
- 6-O-desmethyl-mycophenolic acid
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 306.3105
Monoisotopic: 306.110338308 - Chemical Formula
- C16H18O6
- InChI Key
- MHSRNZSBNXFMLF-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H18O6/c1-8(4-6-12(17)18)3-5-10-14(19)9(2)11-7-22-16(21)13(11)15(10)20/h3,19-20H,4-7H2,1-2H3,(H,17,18)
- IUPAC Name
- 6-(4,6-dihydroxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
- SMILES
- CC(CCC(O)=O)=CCC1=C(O)C(C)=C2COC(=O)C2=C1O
- Reactions
- Mycophenolic acid 6-O-desmethyl-mycophenolic acid
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.6100219 predictedDarkChem Lite v0.1.0 [M-H]- 166.02148 predictedDeepCCS 1.0 (2019) [M+H]+ 187.8287219 predictedDarkChem Lite v0.1.0 [M+H]+ 168.37949 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.0050219 predictedDarkChem Lite v0.1.0 [M+Na]+ 174.69092 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060788
- ChemSpider
- 35031787
- Predicted Properties
Property Value Source Water Solubility 0.0844 mg/mL ALOGPS logP 2.1 ALOGPS logP 3.38 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 3.66 Chemaxon pKa (Strongest Basic) -4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 104.06 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 80.75 m3·mol-1 Chemaxon Polarizability 31.38 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