Metabolite morphine-3,6-diglucuronide

Name
morphine-3,6-diglucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 567.544
Monoisotopic: 567.195190127
Chemical Formula
C26H33NO13
InChI Key
PLTJDLKEVRDOSR-RZMJDEELSA-N
InChI
InChI=1S/C26H33NO13/c28-14-16(30)22(34)39-24(18(14)32)36-11-3-1-8-7-10-9-2-4-12(37-25-19(33)15(29)17(31)23(35)40-25)21-26(9,5-6-27-10)13(8)20(11)38-21/h1-4,9-10,12,14-19,21-25,27-35H,5-7H2/t9?,10?,12?,14?,15?,16?,17?,18?,19?,21?,22?,23?,24?,25?,26-/m0/s1
IUPAC Name
6-{[(1S)-10-[(3,4,5,6-tetrahydroxyoxan-2-yl)oxy]-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18),15-tetraen-14-yl]oxy}oxane-2,3,4,5-tetrol
SMILES
OC1OC(OC2C=CC3C4CC5=CC=C(OC6OC(O)C(O)C(O)C6O)C6=C5[C@@]3(CCN4)C2O6)C(O)C(O)C1O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0006690000-15cb260e77a82f064200
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000920000-273c841bdbd21005a316
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0400490000-795201057bdb24b358d3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-4300920000-55f05404bd65091ca67f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kai-1110930000-943f283f7d40b2e2f4c3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0690-1200920000-44db09efd460ff5b3414
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-217.85051
predicted
DeepCCS 1.0 (2019)
[M+H]+220.24608
predicted
DeepCCS 1.0 (2019)
[M+Na]+227.39624
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility21.7 mg/mLALOGPS
logP-1.3ALOGPS
logP-3.1Chemaxon
logS-1.4ALOGPS
pKa (Strongest Acidic)10.96Chemaxon
pKa (Strongest Basic)10.01Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count14Chemaxon
Hydrogen Donor Count9Chemaxon
Polar Surface Area220.02 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity129.52 m3·mol-1Chemaxon
Polarizability54.91 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon