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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-06-15 18:19:33 UTC
Update Date2021-09-14 14:58:56 UTC
HMDB IDHMDB0060634
Secondary Accession Numbers
  • HMDB60634
Metabolite Identification
Common NameMycophenolic acid glucuronide
DescriptionMycophenolic acid glucuronide belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Mycophenolic acid glucuronide is an extremely weak basic (essentially neutral) compound (based on its pKa). Within humans, mycophenolic acid glucuronide participates in a number of enzymatic reactions. In particular, mycophenolic acid glucuronide and uridine 5'-diphosphate can be biosynthesized from mycophenolic acid and uridine diphosphate glucuronic acid through its interaction with the enzymes UDP-glucuronosyltransferase 1-8 and UDP-glucuronosyltransferase 1-9. In addition, mycophenolic acid glucuronide and uridine 5'-diphosphate can be biosynthesized from mycophenolic acid and uridine diphosphate glucuronic acid; which is mediated by the enzymes UDP-glucuronosyltransferase 1-7 and UDP-glucuronosyltransferase 1-9. In humans, mycophenolic acid glucuronide is involved in mycophenolic acid metabolism pathway. Mycophenolic acid glucuronide is a metabolite of mycophenolate mofetil. Mycophenolate mofetil (MMF) (brand names CellCept, Myfortic) is an immunosuppressant and prodrug of mycophenolic acid, used extensively in transplant medicine. MMF is a less toxic alternative to azathioprine. It is a reversible inhibitor of inosine monophosphate dehydrogenase (IMPDH) in purine biosynthesis which is necessary for the growth of T cells and B cells. Other cells are able to recover purines via a separate, scavenger, pathway and are, thus, able to escape the effect.
Structure
Data?1563866085
Synonyms
ValueSource
Mycophenolate glucuronideGenerator
MPAG CPDMeSH
Mycophenolic acid 7-O-glucuronideMeSH
Chemical FormulaC23H28O12
Average Molecular Weight496.4612
Monoisotopic Molecular Weight496.15807636
IUPAC Name6-({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
Traditional Name6-({5-[(2Z)-5-carboxy-3-methylpent-2-en-1-yl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1C\C=C(\C)CCC(O)=O
InChI Identifier
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-
InChI KeyBYFGTSAYQQIUCN-WTKPLQERSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentPhenolic glycosides
Alternative Parents
Substituents
  • Phenolic glycoside
  • 1-o-glucuronide
  • O-glucuronide
  • Glucuronic acid or derivatives
  • Hexose monosaccharide
  • O-glycosyl compound
  • Isobenzofuranone
  • Phthalide
  • Isocoumaran
  • Tricarboxylic acid or derivatives
  • Anisole
  • Beta-hydroxy acid
  • Alkyl aryl ether
  • Pyran
  • Benzenoid
  • Oxane
  • Monosaccharide
  • Hydroxy acid
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Acetal
  • Ether
  • Carboxylic acid
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Polyol
  • Alcohol
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.89 g/LALOGPS
logP0.3ALOGPS
logP0.93ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)2.74ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area189.28 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity117.25 m³·mol⁻¹ChemAxon
Polarizability47.96 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+212.19931661259
DarkChem[M-H]-207.83731661259
DeepCCS[M+H]+211.06230932474
DeepCCS[M-H]-208.66630932474
DeepCCS[M-2H]-241.5530932474
DeepCCS[M+Na]+216.97430932474
AllCCS[M+H]+213.832859911
AllCCS[M+H-H2O]+211.932859911
AllCCS[M+NH4]+215.532859911
AllCCS[M+Na]+216.032859911
AllCCS[M-H]-213.032859911
AllCCS[M+Na-2H]-214.332859911
AllCCS[M+HCOO]-216.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Mycophenolic acid glucuronideCOC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1C\C=C(\C)CCC(O)=O4830.9Standard polar33892256
Mycophenolic acid glucuronideCOC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1C\C=C(\C)CCC(O)=O3711.6Standard non polar33892256
Mycophenolic acid glucuronideCOC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1C\C=C(\C)CCC(O)=O4180.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Mycophenolic acid glucuronide,1TMS,isomer #1COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O3851.3Semi standard non polar33892256
Mycophenolic acid glucuronide,1TMS,isomer #2COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O3855.2Semi standard non polar33892256
Mycophenolic acid glucuronide,1TMS,isomer #3COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O3861.5Semi standard non polar33892256
Mycophenolic acid glucuronide,1TMS,isomer #4COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1C/C=C(/C)CCC(=O)O3833.7Semi standard non polar33892256
Mycophenolic acid glucuronide,1TMS,isomer #5COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3843.6Semi standard non polar33892256
Mycophenolic acid glucuronide,2TMS,isomer #1COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O3789.4Semi standard non polar33892256
Mycophenolic acid glucuronide,2TMS,isomer #10COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3749.7Semi standard non polar33892256
Mycophenolic acid glucuronide,2TMS,isomer #2COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O3821.0Semi standard non polar33892256
Mycophenolic acid glucuronide,2TMS,isomer #3COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O3817.8Semi standard non polar33892256
Mycophenolic acid glucuronide,2TMS,isomer #4COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3773.2Semi standard non polar33892256
Mycophenolic acid glucuronide,2TMS,isomer #5COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O3773.5Semi standard non polar33892256
Mycophenolic acid glucuronide,2TMS,isomer #6COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O3830.3Semi standard non polar33892256
Mycophenolic acid glucuronide,2TMS,isomer #7COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3789.5Semi standard non polar33892256
Mycophenolic acid glucuronide,2TMS,isomer #8COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O3792.0Semi standard non polar33892256
Mycophenolic acid glucuronide,2TMS,isomer #9COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3781.3Semi standard non polar33892256
Mycophenolic acid glucuronide,3TMS,isomer #1COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O3757.6Semi standard non polar33892256
Mycophenolic acid glucuronide,3TMS,isomer #10COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3715.1Semi standard non polar33892256
Mycophenolic acid glucuronide,3TMS,isomer #2COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O3784.3Semi standard non polar33892256
Mycophenolic acid glucuronide,3TMS,isomer #3COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3710.6Semi standard non polar33892256
Mycophenolic acid glucuronide,3TMS,isomer #4COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O3815.7Semi standard non polar33892256
Mycophenolic acid glucuronide,3TMS,isomer #5COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3743.3Semi standard non polar33892256
Mycophenolic acid glucuronide,3TMS,isomer #6COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3743.4Semi standard non polar33892256
Mycophenolic acid glucuronide,3TMS,isomer #7COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O3770.4Semi standard non polar33892256
Mycophenolic acid glucuronide,3TMS,isomer #8COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3710.4Semi standard non polar33892256
Mycophenolic acid glucuronide,3TMS,isomer #9COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3748.2Semi standard non polar33892256
Mycophenolic acid glucuronide,4TMS,isomer #1COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O3771.9Semi standard non polar33892256
Mycophenolic acid glucuronide,4TMS,isomer #2COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3700.0Semi standard non polar33892256
Mycophenolic acid glucuronide,4TMS,isomer #3COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3719.8Semi standard non polar33892256
Mycophenolic acid glucuronide,4TMS,isomer #4COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3723.3Semi standard non polar33892256
Mycophenolic acid glucuronide,4TMS,isomer #5COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3699.0Semi standard non polar33892256
Mycophenolic acid glucuronide,5TMS,isomer #1COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C3714.6Semi standard non polar33892256
Mycophenolic acid glucuronide,1TBDMS,isomer #1COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O4073.2Semi standard non polar33892256
Mycophenolic acid glucuronide,1TBDMS,isomer #2COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O4084.9Semi standard non polar33892256
Mycophenolic acid glucuronide,1TBDMS,isomer #3COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O4086.0Semi standard non polar33892256
Mycophenolic acid glucuronide,1TBDMS,isomer #4COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1C/C=C(/C)CCC(=O)O4057.6Semi standard non polar33892256
Mycophenolic acid glucuronide,1TBDMS,isomer #5COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C4082.2Semi standard non polar33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #1COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O4217.5Semi standard non polar33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #10COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C4193.8Semi standard non polar33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #2COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O4245.0Semi standard non polar33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #3COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O4234.9Semi standard non polar33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #4COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C4217.0Semi standard non polar33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #5COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O4211.0Semi standard non polar33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #6COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O4245.2Semi standard non polar33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #7COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C4240.1Semi standard non polar33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #8COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O4216.7Semi standard non polar33892256
Mycophenolic acid glucuronide,2TBDMS,isomer #9COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C4218.0Semi standard non polar33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #1COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O4380.2Semi standard non polar33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #10COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C4333.7Semi standard non polar33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #2COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O4390.9Semi standard non polar33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #3COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C4338.2Semi standard non polar33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #4COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O4403.6Semi standard non polar33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #5COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C4375.1Semi standard non polar33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #6COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C4365.0Semi standard non polar33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #7COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O4379.0Semi standard non polar33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #8COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C4357.3Semi standard non polar33892256
Mycophenolic acid glucuronide,3TBDMS,isomer #9COC1=C(C)C2=C(C(=O)OC2)C(OC2OC(C(=O)O)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C1C/C=C(/C)CCC(=O)O[Si](C)(C)C(C)(C)C4370.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (Non-derivatized) - 70eV, Positivesplash10-056r-6005900000-7f0f50cb83fc547fc2342017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (2 TMS) - 70eV, Positivesplash10-00fr-8415069000-acca9592c08021b8f45a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (TBDMS_2_6) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (TBDMS_3_4) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (TBDMS_3_7) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS (TBDMS_3_9) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Mycophenolic acid glucuronide GC-MS ("Mycophenolic acid glucuronide,2TBDMS,#6" TMS) - 70eV, PositiveNot Available2021-10-14Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 10V, Positive-QTOFsplash10-0fb9-0015900000-bca0ce56335b0e3e24572017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 20V, Positive-QTOFsplash10-0fmi-0389200000-e69199cb22b076a533e12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 40V, Positive-QTOFsplash10-08or-2191000000-9e85dfc0d280c8d603322017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 10V, Negative-QTOFsplash10-0fr2-0103900000-649a1e7f43a7b202a4b42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 20V, Negative-QTOFsplash10-0gdi-2239700000-08b2acbfef371cc4b1c02017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 40V, Negative-QTOFsplash10-0i00-5189000000-ef3bc04ddb6887a2bb142017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 10V, Positive-QTOFsplash10-004i-0014900000-c5e5fe6d911540b4fee72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 20V, Positive-QTOFsplash10-0in9-0101900000-7af0efd6fc60976322932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 40V, Positive-QTOFsplash10-0fr2-5736900000-7b9b07325d875ecf8dee2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 10V, Negative-QTOFsplash10-0002-0000900000-95a955799c9fd169a71e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 20V, Negative-QTOFsplash10-0f9t-0112900000-2aa2d3e01ae30fbe2a4e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Mycophenolic acid glucuronide 40V, Negative-QTOFsplash10-05u6-5189500000-6774498d21a30085f7692021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableNormal
      Not Available
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131769923
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available