Metabolite Mycophenolic acyl-glucuronide (AcMPAG)

Name
Mycophenolic acyl-glucuronide (AcMPAG)
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 433.4947
Monoisotopic: 433.210052351
Chemical Formula
C23H31NO7
InChI Key
RTGDFNSFWBGLEC-SYZQJQIISA-N
InChI
InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+
IUPAC Name
2-(morpholin-4-yl)ethyl (4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoate
SMILES
COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0w4i-2393200000-d549469b4d276b82f0a4
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0019-1741900000-022d7009668cda105e50
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-2311900000-6c9f1f6a9ba2f7c15dcc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1002900000-32f1fa3e046be77c6761
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-1494700000-ce5bc383a8db64c2eb88
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ftb-3298300000-8f9693becb5be4ab8d21
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0mvi-2491400000-2b78d4502011e99f3075
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-0090000000-529ada72463c26884e1c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01q9-2311900000-6c9f1f6a9ba2f7c15dcc
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-1002900000-32f1fa3e046be77c6761
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-1494700000-ce5bc383a8db64c2eb88
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ftb-3298300000-8f9693becb5be4ab8d21
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0mvi-2491400000-2b78d4502011e99f3075
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-0090000000-529ada72463c26884e1c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-226.078366
predicted
DarkChem Lite v0.1.0
[M-H]-227.719866
predicted
DarkChem Lite v0.1.0
[M-H]-198.02019
predicted
DeepCCS 1.0 (2019)
[M-H]-226.078366
predicted
DarkChem Lite v0.1.0
[M-H]-227.719866
predicted
DarkChem Lite v0.1.0
[M-H]-198.02019
predicted
DeepCCS 1.0 (2019)
[M+H]+224.998766
predicted
DarkChem Lite v0.1.0
[M+H]+228.515566
predicted
DarkChem Lite v0.1.0
[M+H]+200.57143
predicted
DeepCCS 1.0 (2019)
[M+H]+224.998766
predicted
DarkChem Lite v0.1.0
[M+H]+228.515566
predicted
DarkChem Lite v0.1.0
[M+H]+200.57143
predicted
DeepCCS 1.0 (2019)
[M+Na]+225.318466
predicted
DarkChem Lite v0.1.0
[M+Na]+227.132566
predicted
DarkChem Lite v0.1.0
[M+Na]+209.12022
predicted
DeepCCS 1.0 (2019)
[M+Na]+225.318466
predicted
DarkChem Lite v0.1.0
[M+Na]+227.132566
predicted
DarkChem Lite v0.1.0
[M+Na]+209.12022
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0014826
KEGG Compound
C07908
ChemSpider
4444535
ChEBI
8764
ChEMBL
CHEMBL1456
ZINC
ZINC000021297660
PharmGKB
PA450566
Predicted Properties
PropertyValueSource
Water Solubility0.095 mg/mLALOGPS
logP2.17ALOGPS
logP3.47Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.76Chemaxon
pKa (Strongest Basic)6.19Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area94.53 Å2Chemaxon
Rotatable Bond Count10Chemaxon
Refractivity117.1 m3·mol-1Chemaxon
Polarizability45.54 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon