Metabolite Codeine-6-glucuronide
- Name
- Codeine-6-glucuronide
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- E2M937KY47
- CAS number
- Not Available
- Weight
- Average: 475.4884
Monoisotopic: 475.184231531 - Chemical Formula
- C24H29NO9
- InChI Key
- CRWVOYRJXPDBPM-HSCJLHHPSA-N
- InChI
- InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18),15-tetraen-14-yl]oxy}oxane-2-carboxylic acid
- SMILES
- [H][C@]12C=C[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4OC
- Reactions
- Codeine Codeine-6-glucuronide
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 224.8499784 predictedDarkChem Lite v0.1.0 [M-H]- 211.40233 predictedDeepCCS 1.0 (2019) [M+H]+ 226.6709784 predictedDarkChem Lite v0.1.0 [M+H]+ 213.22722 predictedDeepCCS 1.0 (2019) [M+Na]+ 226.0561784 predictedDarkChem Lite v0.1.0 [M+Na]+ 219.03711 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0060464
- KEGG Compound
- C16577
- ChemSpider
- 4590054
- BindingDB
- 224022
- ChEBI
- 80580
- ZINC
- ZINC000030731133
- Wikipedia
- Codeine-6-glucuronide
- Predicted Properties
Property Value Source Water Solubility 4.31 mg/mL ALOGPS logP -0.23 ALOGPS logP -2.8 Chemaxon logS -2 ALOGPS pKa (Strongest Acidic) 2.87 Chemaxon pKa (Strongest Basic) 9.19 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 138.15 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 116.89 m3·mol-1 Chemaxon Polarizability 47.27 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