Metabolite Acemetacin-acyl-beta-D-glucuronide

Name
Acemetacin-acyl-beta-D-glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 593.97
Monoisotopic: 593.130003
Chemical Formula
C27H28ClNO12
InChI Key
LAHNBMODVSUOIS-UHFFFAOYSA-N
InChI
InChI=1S/C27H28ClNO12/c1-12-16(10-19(30)39-11-20(31)40-27-23(34)21(32)22(33)24(41-27)26(36)37)17-9-15(38-2)7-8-18(17)29(12)25(35)13-3-5-14(28)6-4-13/h3-9,20-24,27,31-34H,10-11H2,1-2H3,(H,36,37)
IUPAC Name
6-[2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)-1-hydroxyethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)OCC(O)OC1OC(C(O)C(O)C1O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f9f-0231790000-778e7e0a916ebb78cb48
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a6u-5119000000-76cc422b59d4fdbc02fc
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1327940000-469edd559c816e04004d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-9401660000-b92937fab8af672663a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0911430000-a45285e5eb7e9e4709b8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9010120000-74b21cdf9732496af259
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-214.29106
predicted
DeepCCS 1.0 (2019)
[M+H]+216.68663
predicted
DeepCCS 1.0 (2019)
[M+Na]+222.59917
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0668 mg/mLALOGPS
logP1.68ALOGPS
logP1.17Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)3.08Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area194.21 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity139.18 m3·mol-1Chemaxon
Polarizability57.99 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon