Metabolite Apomorphine 11-glucuronide
- Name
- Apomorphine 11-glucuronide
- Description
- Not Available
- Structure
Structure for Apomorphine 11-glucuronide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 443.452
Monoisotopic: 443.158016769 - Chemical Formula
- C23H25NO8
- InChI Key
- CTLNQXYABOACKW-RHKOPTQJSA-N
- InChI
- InChI=1S/C23H25NO8/c1-24-8-7-10-3-2-4-12-15(10)13(24)9-11-5-6-14(25)20(16(11)12)31-23-19(28)17(26)18(27)21(32-23)22(29)30/h2-6,13,17-19,21,23,25-28H,7-9H2,1H3,(H,29,30)/t13-,17+,18+,19-,21+,23?/m1/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(9R)-4-hydroxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-3-yl]oxy}oxane-2-carboxylic acid
- SMILES
- [H][C@]12CC3=C(C(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=C(O)C=C3)C3=CC=CC(CCN1C)=C23
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.16667 predictedDeepCCS 1.0 (2019) [M+H]+ 205.06206 predictedDeepCCS 1.0 (2019) [M+Na]+ 210.82487 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source logP -1.6 Chemaxon pKa (Strongest Acidic) 3.04 Chemaxon pKa (Strongest Basic) 7.71 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 139.92 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 112 m3·mol-1 Chemaxon Polarizability 45.21 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon