Metabolite norhydrocodone

Name
norhydrocodone
Description
Not Available
Structure
Synonyms
Not Available
UNII
18NB5F1JT4
CAS number
Not Available
Weight
Average: 285.3377
Monoisotopic: 285.136493479
Chemical Formula
C17H19NO3
InChI Key
JGORUXKMRLIJSV-ZWUPXRALSA-N
InChI
InChI=1S/C17H19NO3/c1-20-13-5-2-9-8-11-10-3-4-12(19)16-17(10,6-7-18-11)14(9)15(13)21-16/h2,5,10-11,16,18H,3-4,6-8H2,1H3/t10-,11+,16-,17-/m1/s1
IUPAC Name
(1R,5S,13S,17S)-10-methoxy-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@]12CC3=C4C(O[C@@H]5C(=O)CC[C@H]1[C@]45CCN2)=C(OC)C=C3
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-4090000000-0c34590695c9c777740a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-0098b5f8815751db4858
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-d8c3a3d960d8c88745e3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0090000000-94142ac5f73398e6fda8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-509c338fdf1fbf11a934
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03yi-0090000000-f2936959693b66346861
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-0090000000-5d3508c5bc9e9cfee08e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-169.5483406
predicted
DarkChem Lite v0.1.0
[M-H]-177.32103
predicted
DeepCCS 1.0 (2019)
[M+H]+170.2144406
predicted
DarkChem Lite v0.1.0
[M+H]+179.67902
predicted
DeepCCS 1.0 (2019)
[M+Na]+170.4153406
predicted
DarkChem Lite v0.1.0
[M+Na]+186.00067
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0061070
ChemSpider
30778621
ZINC
ZINC000001658782
Wikipedia
Norhydrocodone
Predicted Properties
PropertyValueSource
Water Solubility0.287 mg/mLALOGPS
logP1.45ALOGPS
logP1.58Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)19.37Chemaxon
pKa (Strongest Basic)10.13Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area47.56 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity77.45 m3·mol-1Chemaxon
Polarizability29.89 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon