Metabolite Norhydromorphone

Name
Norhydromorphone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 271.3111
Monoisotopic: 271.120843415
Chemical Formula
C16H17NO3
InChI Key
SWIRXSKBBSJXGY-UIHHKEIPSA-N
InChI
InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1,3,9-10,15,17-18H,2,4-7H2/t9-,10+,15-,16-/m0/s1
IUPAC Name
(1S,5R,13R,17R)-10-hydroxy-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]N1CC[C@@]23C4=C5C[C@]1([H])[C@]2([H])CCC(=O)[C@]3([H])OC4=C(O)C=C5
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0096-1090000000-f578fdb26a2a25d63cf7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-be88ab04f504004454e8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-adeda6a117c383cb9b09
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-9d4de711e81e6ed2330a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-0c588b28310646cf2550
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-e4a3e74d023ae2fd04cb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0090000000-17e1b7c8e0add65b0e0e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.0571604
predicted
DarkChem Lite v0.1.0
[M-H]-162.1579604
predicted
DarkChem Lite v0.1.0
[M-H]-170.4503
predicted
DeepCCS 1.0 (2019)
[M+H]+162.7959604
predicted
DarkChem Lite v0.1.0
[M+H]+162.9171604
predicted
DarkChem Lite v0.1.0
[M+H]+172.80829
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.2975604
predicted
DarkChem Lite v0.1.0
[M+Na]+162.2583604
predicted
DarkChem Lite v0.1.0
[M+Na]+180.1451
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0014004
ChemSpider
8531276
ChEBI
189801
ZINC
ZINC000038601228
Predicted Properties
PropertyValueSource
Water Solubility0.915 mg/mLALOGPS
logP1.1ALOGPS
logP0.81Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)9.75Chemaxon
pKa (Strongest Basic)10.46Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area58.56 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity72.97 m3·mol-1Chemaxon
Polarizability27.82 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon