Metabolite morphine-3-glucuronide
- Name
- morphine-3-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- O27Z9CH39A
- CAS number
- Not Available
- Weight
- Average: 509.5892
Monoisotopic: 509.262481851 - Chemical Formula
- C26H39NO9
- InChI Key
- VTXHJADFMAGEOX-MHOAFJCYSA-N
- InChI
- InChI=1S/C25H37NO7.CH2O2/c1-5-12-26(4)16(6-2)14-10-11-17(27)24-19(14)15-8-7-9-18(23(15)33-24)32-25-22(30)21(29)20(28)13(3)31-25;2-1-3/h7-11,13-14,16-17,19-22,24-25,27-30H,5-6,12H2,1-4H3;1H,(H,2,3)/t13-,14+,16?,17+,19-,20-,21+,22-,24+,25+;/m1./s1
- IUPAC Name
- (2S,3R,4S,5S,6R)-2-{[(1R,9R,10S,13R)-10-hydroxy-13-{1-[methyl(propyl)amino]propyl}-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,11-tetraen-6-yl]oxy}-6-methyloxane-3,4,5-triol; formic acid
- SMILES
- OC=O.CCCN(C)C(CC)[C@@H]1C=C[C@H](O)[C@@H]2OC3=C(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=CC=C3[C@@H]12
- Reactions
- Morphine morphine-3-glucuronide
- Opium 6-Monoacetylmorphine
- 6-Monoacetylmorphine morphine
- morphine Morphine glucuronide and morphine-3-glucuronide
- Morphine glucuronide morphine-3,6-diglucuronide
- morphine-3-glucuronide morphine-3,6-diglucuronide
- morphine Morphine glucuronide and morphine-3-glucuronide
- 6-Monoacetylmorphine morphine
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 213.53932 predictedDeepCCS 1.0 (2019) [M+H]+ 215.36421 predictedDeepCCS 1.0 (2019) [M+Na]+ 221.06355 predictedDeepCCS 1.0 (2019) - External Links
- Wikipedia
- Morphine-3-glucuronide
- Predicted Properties
Property Value Source Water Solubility 1.16 mg/mL ALOGPS logP 2.17 ALOGPS logP 1.55 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 12.22 Chemaxon pKa (Strongest Basic) 10.78 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 111.85 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 123.29 m3·mol-1 Chemaxon Polarizability 50.69 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon