Metabolite Nornalmefene 3-O-glucuronide

Name
Nornalmefene 3-O-glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 449.456
Monoisotopic: 449.168581453
Chemical Formula
C22H27NO9
InChI Key
NURJQRRFAZQTKO-ZLGSNQKUSA-N
InChI
InChI=1S/C22H27NO9/c1-9-4-5-22(27)12-8-10-2-3-11(17-13(10)21(22,6-7-23-12)18(9)30-17)29-19-15(25)14(24)16(26)20(31-19)32-28/h2-3,12,14-16,18-20,23-28H,1,4-8H2/t12-,14?,15?,16?,18+,19?,20?,21+,22-/m1/s1
IUPAC Name
2-hydroperoxy-6-{[(1S,5R,13S,17S)-17-hydroxy-14-methylidene-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-3,4,5-triol
SMILES
[H][C@@]12OC3=C(OC4OC(OO)C(O)C(O)C4O)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]1(O)CCC2=C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0090300000-54afe34196a202d8c56d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0191400000-cf98f6ee03a7c7c48e7d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f9i-0049400000-908ba89f7a530ea3426f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-5393800000-5b6914c08cac9c4eebae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0nos-7149400000-345b1a5d09f0d73985fd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05ir-7259000000-9ff7583122c977c8fa9a
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-199.38345
predicted
DeepCCS 1.0 (2019)
[M+H]+201.5591
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.51494
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility8.3 mg/mLALOGPS
logP-0.31ALOGPS
logP-0.29Chemaxon
logS-1.7ALOGPS
pKa (Strongest Acidic)11.44Chemaxon
pKa (Strongest Basic)9.58Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area150.1 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity106.53 m3·mol-1Chemaxon
Polarizability43.88 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon