Metabolite oxymorphone
- Name
- oxymorphone
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 301.3371
Monoisotopic: 301.131408101 - Chemical Formula
- C17H19NO4
- InChI Key
- UQCNKQCJZOAFTQ-ISWURRPUSA-N
- InChI
- InChI=1S/C17H19NO4/c1-18-7-6-16-13-9-2-3-10(19)14(13)22-15(16)11(20)4-5-17(16,21)12(18)8-9/h2-3,12,15,19,21H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1
- IUPAC Name
- (1S,5R,13R,17S)-10,17-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-14-one
- SMILES
- [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1(O)CCC2=O
- Reactions
- Oxycodone oxymorphone
- oxymorphone alpha-oxymorphol and beta-oxymorphol
- oxymorphone noroxymorphone
- Oxymorphone oxymorphone
- Oxycodone oxymorphone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.7636379 predictedDarkChem Lite v0.1.0 [M-H]- 170.2621379 predictedDarkChem Lite v0.1.0 [M-H]- 176.03879 predictedDeepCCS 1.0 (2019) [M-H]- 171.7636379 predictedDarkChem Lite v0.1.0 [M-H]- 170.2621379 predictedDarkChem Lite v0.1.0 [M-H]- 176.03879 predictedDeepCCS 1.0 (2019) [M+H]+ 171.8439379 predictedDarkChem Lite v0.1.0 [M+H]+ 170.8877379 predictedDarkChem Lite v0.1.0 [M+H]+ 178.3968 predictedDeepCCS 1.0 (2019) [M+H]+ 171.8439379 predictedDarkChem Lite v0.1.0 [M+H]+ 170.8877379 predictedDarkChem Lite v0.1.0 [M+H]+ 178.3968 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.7116379 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.3857379 predictedDarkChem Lite v0.1.0 [M+Na]+ 186.22691 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.7116379 predictedDarkChem Lite v0.1.0 [M+Na]+ 170.3857379 predictedDarkChem Lite v0.1.0 [M+Na]+ 186.22691 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0015323
- KEGG Compound
- C08019
- ChemSpider
- 4447650
- BindingDB
- 50001707
- ChEBI
- 7865
- ChEMBL
- CHEMBL963
- ZINC
- ZINC000003875483
- Wikipedia
- Oxymorphone
- Predicted Properties
Property Value Source Water Solubility 25.6 mg/mL ALOGPS logP 1.26 ALOGPS logP 0.78 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 10.07 Chemaxon pKa (Strongest Basic) 8.21 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 70 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 79.56 m3·mol-1 Chemaxon Polarizability 30.77 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon