Metabolite Phenobarbital O-glucuronide

Name
Phenobarbital O-glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 424.3588
Monoisotopic: 424.11179487
Chemical Formula
C18H20N2O10
InChI Key
RQTUXVFRLKPUJG-ZAOAHOKWSA-N
InChI
InChI=1S/C18H20N2O10/c1-2-18(15(26)19-17(28)20-16(18)27)7-3-5-8(6-4-7)29-14-11(23)9(21)10(22)12(30-14)13(24)25/h3-6,9-12,14,21-23H,2H2,1H3,(H,24,25)(H2,19,20,26,27,28)/t9-,10-,11+,12-,14?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-6-[4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-5-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CCC1(C(=O)NC(=O)NC1=O)C1=CC=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-9148200000-da386e869f57e99aea18
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0416900000-b0579d18094eb859aed6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9006000000-a08e1cb8bcfab147b00e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5j-0839200000-52a736c6510c26fd1610
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9001000000-2ef10306f0435d4b0dee
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000m-1339100000-161d557dbe47ac32815a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fre-3391000000-c8a81b9033d162be32df
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.94943
predicted
DeepCCS 1.0 (2019)
[M+H]+198.34499
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.76537
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility5.54 mg/mLALOGPS
logP-0.33ALOGPS
logP-0.85Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.22Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area191.72 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity93.74 m3·mol-1Chemaxon
Polarizability39.25 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon