Metabolite O-Desmethylnaproxen acyl glucuronide

Name
O-Desmethylnaproxen acyl glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 392.3567
Monoisotopic: 392.110732238
Chemical Formula
C19H20O9
InChI Key
WKYUVCYFVJKWHF-FVNSOWSRSA-N
InChI
InChI=1S/C19H20O9/c1-8(9-2-3-11-7-12(20)5-4-10(11)6-9)18(26)28-19-15(23)13(21)14(22)16(27-19)17(24)25/h2-8,13-16,19-23H,1H3,(H,24,25)/t8?,13-,14-,15+,16-,19?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[2-(6-hydroxynaphthalen-2-yl)propanoyl]oxy}oxane-2-carboxylic acid
SMILES
CC(C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC2=C(C=C1)C=C(O)C=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014m-0679000000-3dc9b44a7393d8785fcd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01bd-0931000000-8c208d7918c4c5daecfc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-399bcf81a62ceab5f635
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00r6-0947000000-e76fd5a49019f0825058
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-0910000000-3567db5043d716222fd2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0910000000-f3099f988b2c5c08e7ec
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-178.1953
predicted
DeepCCS 1.0 (2019)
[M+H]+180.59084
predicted
DeepCCS 1.0 (2019)
[M+Na]+186.50336
predicted
DeepCCS 1.0 (2019)
ChemSpider
128919342
Predicted Properties
PropertyValueSource
Water Solubility1.28 mg/mLALOGPS
logP0.98ALOGPS
logP0.89Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.44Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area153.75 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity92.67 m3·mol-1Chemaxon
Polarizability38.41 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon