Metabolite oxymorphone

Name
oxymorphone
Description
Not Available
Structure
3D
Similar Structures
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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4l-9050000000-d955cbd739d3bad18756
Mass Spectrum (Electron Ionization)MSsplash10-0udl-7932000000-89141254d526ca629dac
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0019000000-e0dd7096a176ae8f16ec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-660fcd4e70fedb35e609
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0092000000-080ebb4a02005bbb5eb1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-818e15ec502f7c985653
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fzd-0091000000-30d5f0e0834719718780
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0089000000-27ea24fd36b045448647
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0019000000-e0dd7096a176ae8f16ec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-660fcd4e70fedb35e609
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-818e15ec502f7c985653
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0092000000-080ebb4a02005bbb5eb1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fzd-0091000000-30d5f0e0834719718780
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0089000000-27ea24fd36b045448647
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-171.7636379
predicted
DarkChem Lite v0.1.0
[M-H]-170.2621379
predicted
DarkChem Lite v0.1.0
[M-H]-176.03879
predicted
DeepCCS 1.0 (2019)
[M-H]-171.7636379
predicted
DarkChem Lite v0.1.0
[M-H]-170.2621379
predicted
DarkChem Lite v0.1.0
[M-H]-176.03879
predicted
DeepCCS 1.0 (2019)
[M+H]+171.8439379
predicted
DarkChem Lite v0.1.0
[M+H]+170.8877379
predicted
DarkChem Lite v0.1.0
[M+H]+178.3968
predicted
DeepCCS 1.0 (2019)
[M+H]+171.8439379
predicted
DarkChem Lite v0.1.0
[M+H]+170.8877379
predicted
DarkChem Lite v0.1.0
[M+H]+178.3968
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.7116379
predicted
DarkChem Lite v0.1.0
[M+Na]+170.3857379
predicted
DarkChem Lite v0.1.0
[M+Na]+186.22691
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.7116379
predicted
DarkChem Lite v0.1.0
[M+Na]+170.3857379
predicted
DarkChem Lite v0.1.0
[M+Na]+186.22691
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0015323
KEGG Compound
C08019
ChemSpider
4447650
BindingDB
50001707
ChEBI
7865
ChEMBL
CHEMBL963
ZINC
ZINC000003875483
Wikipedia
Oxymorphone
Predicted Properties
PropertyValueSource
Water Solubility25.6 mg/mLALOGPS
logP1.26ALOGPS
logP0.78Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)10.07Chemaxon
pKa (Strongest Basic)8.21Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area70 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity79.56 m3·mol-1Chemaxon
Polarizability30.77 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon