Metabolite 6-β-hydromorphol glucuronide conjugate 1
- Name
- 6-β-hydromorphol glucuronide conjugate 1
- Description
- Not Available
- Structure
Structure for 6-β-hydromorphol glucuronide conjugate 1
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 463.483
Monoisotopic: 463.184231518 - Chemical Formula
- C23H29NO9
- InChI Key
- KCPRJVDBLLJBMF-UYEGZIMFSA-N
- InChI
- InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,12+,15-,16-,17+,19-,20-,22?,23-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14R,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid
- SMILES
- [H][C@@]12OC3=C(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@H]2O
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 193.6238 predictedDeepCCS 1.0 (2019) [M+H]+ 195.58235 predictedDeepCCS 1.0 (2019) [M+Na]+ 201.36601 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 11.4 mg/mL ALOGPS logP -0.7 ALOGPS logP -3.3 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 2.68 Chemaxon pKa (Strongest Basic) 9.31 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 149.15 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 111.17 m3·mol-1 Chemaxon Polarizability 46.13 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon