Metabolite Mycophenolic acid-7-O-glucuronide

Name
Mycophenolic acid-7-O-glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
31528-44-6
Weight
Average: 496.4612
Monoisotopic: 496.15807636
Chemical Formula
C23H28O12
InChI Key
BYFGTSAYQQIUCN-WTKPLQERSA-N
InChI
InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/b9-4-
IUPAC Name
6-({5-[(2Z)-5-carboxy-3-methylpent-2-en-1-yl]-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
[H]\C(CC1=C(OC)C(C)=C2COC(=O)C2=C1OC1OC(C(O)C(O)C1O)C(O)=O)=C(/C)CCC(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-056r-6005900000-7f0f50cb83fc547fc234
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ta-0002900000-b4a19468469b6500a864
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-0211900000-e06ae488257217699900
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h00-0001900000-4fdd0d3fbdd366e8d6c4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-0103900000-8094cc341beade3ee14c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-030s-2228900000-6f13789324098aec25ca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0137900000-a99b09c84bbd5bcbb7fd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ta-0002900000-b4a19468469b6500a864
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-0211900000-e06ae488257217699900
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-0103900000-8094cc341beade3ee14c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h00-0001900000-4fdd0d3fbdd366e8d6c4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-0137900000-a99b09c84bbd5bcbb7fd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-030s-2228900000-6f13789324098aec25ca
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-234.7441389
predicted
DarkChem Lite v0.1.0
[M-H]-234.7441389
predicted
DarkChem Lite v0.1.0
[M-H]-207.71767
predicted
DeepCCS 1.0 (2019)
[M-H]-207.71767
predicted
DeepCCS 1.0 (2019)
[M+H]+235.3710389
predicted
DarkChem Lite v0.1.0
[M+H]+235.3710389
predicted
DarkChem Lite v0.1.0
[M+H]+210.11324
predicted
DeepCCS 1.0 (2019)
[M+H]+210.11324
predicted
DeepCCS 1.0 (2019)
[M+Na]+234.1104389
predicted
DarkChem Lite v0.1.0
[M+Na]+234.1104389
predicted
DarkChem Lite v0.1.0
[M+Na]+216.02577
predicted
DeepCCS 1.0 (2019)
[M+Na]+216.02577
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
logP0.93Chemaxon
pKa (Strongest Acidic)2.74Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count11Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area189.28 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity117.25 m3·mol-1Chemaxon
Polarizability48.28 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon