Metabolite beta-oxymorphol
- Name
- beta-oxymorphol
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 67P6D5Q6YK
- CAS number
- Not Available
- Weight
- Average: 303.3529
Monoisotopic: 303.147058165 - Chemical Formula
- C17H21NO4
- InChI Key
- AABLHGPVOULICI-LQPBRMSDSA-N
- InChI
- InChI=1S/C17H21NO4/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/h2-3,11-12,15,19-21H,4-8H2,1H3/t11-,12-,15+,16+,17-/m1/s1
- IUPAC Name
- (1S,5R,13R,14R,17S)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14,17-triol
- SMILES
- [H][C@@]12CC3=C4C(O[C@H]5[C@H](O)CC[C@]1(O)[C@@]45CCN2C)=C(O)C=C3
- Reactions
- Oxymorphone beta-oxymorphol
- Oxycodone oxymorphone
- oxymorphone alpha-oxymorphol and beta-oxymorphol
- oxymorphone noroxymorphone
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 171.3273035 predictedDarkChem Lite v0.1.0 [M-H]- 181.32036 predictedDeepCCS 1.0 (2019) [M+H]+ 171.6890035 predictedDarkChem Lite v0.1.0 [M+H]+ 183.71596 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.5356035 predictedDarkChem Lite v0.1.0 [M+Na]+ 189.73369 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061076
- ChemSpider
- 10485439
- ChEBI
- 174903
- ZINC
- ZINC000006010196
- Predicted Properties
Property Value Source Water Solubility 20.6 mg/mL ALOGPS logP 0.53 ALOGPS logP 0.2 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 10.17 Chemaxon pKa (Strongest Basic) 8.89 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 73.16 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 80.46 m3·mol-1 Chemaxon Polarizability 31.55 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