Metabolite Suprofen glucuronide

Name
Suprofen glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 436.432
Monoisotopic: 436.082802928
Chemical Formula
C20H20O9S
InChI Key
JSDNVZNTHLHVBN-MMWQRLKXSA-N
InChI
InChI=1S/C20H20O9S/c1-9(10-4-6-11(7-5-10)13(21)12-3-2-8-30-12)18(25)29-20(27)17-15(23)14(22)16(24)19(26)28-17/h2-9,14-17,19,22-24,26H,1H3/t9?,14-,15-,16+,17-,19?/m0/s1
IUPAC Name
2-[4-(thiophene-2-carbonyl)phenyl]propanoyl (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILES
CC(C(=O)OC(=O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(C=C1)C(=O)C1=CC=CS1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gdr-0640900000-eb91c675eaaa582dd730
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0690-0942200000-ecc45503c49f194e7b1d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06vi-0980000000-be8c5be36e6a42cfa53a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05ot-2915200000-051bdecc9682aea62af1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0957200000-fc53c00dec60e8e7dba8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-8922200000-10d514e9c3ff189f3f2b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-184.54948
predicted
DeepCCS 1.0 (2019)
[M+H]+186.58354
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.32394
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0739 mg/mLALOGPS
logP1.54ALOGPS
logP1.05Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)11.28Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area150.59 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity101.99 m3·mol-1Chemaxon
Polarizability41.67 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon