Metabolite Ibuprofen glucuronide

Name
Ibuprofen glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 382.4049
Monoisotopic: 382.162767808
Chemical Formula
C19H26O8
InChI Key
ABOLXXZAJIAUGR-JPMMFUSZSA-N
InChI
InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1
IUPAC Name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[4-(2-methylpropyl)phenyl]propanoyl}oxy)oxane-2-carboxylic acid
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-07fu-8911000000-2dc2074267d41b490a39
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0922000000-42f0fa76ccd71d941ee7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05gi-9374000000-ed723d47fd54cc10f0b3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-0900000000-8415dab4d5258a0f572e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-1942000000-14cb8b8e090430e89c99
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-015c-2951000000-1dbe1993e1a2e7a03858
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1920000000-18932c408c042a4a2504
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-216.7071261
predicted
DarkChem Lite v0.1.0
[M-H]-215.1595261
predicted
DarkChem Lite v0.1.0
[M-H]-182.69913
predicted
DeepCCS 1.0 (2019)
[M+H]+217.8163261
predicted
DarkChem Lite v0.1.0
[M+H]+217.2256261
predicted
DarkChem Lite v0.1.0
[M+H]+185.0947
predicted
DeepCCS 1.0 (2019)
[M+Na]+217.3375261
predicted
DarkChem Lite v0.1.0
[M+Na]+214.5714261
predicted
DarkChem Lite v0.1.0
[M+Na]+191.28423
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0010343
ChemSpider
143793
BindingDB
50088514
ChEBI
88735
ChEMBL
CHEMBL3526740
Predicted Properties
PropertyValueSource
Water Solubility1.59 mg/mLALOGPS
logP1.37ALOGPS
logP1.9Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.4Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area133.52 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity93.03 m3·mol-1Chemaxon
Polarizability39.42 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon