Metabolite Mycophenolic acid glucuronide

Name

Mycophenolic acid glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

54TS5J9T0K

CAS number

Not Available

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

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

Reactions

Mycophenolate mofetil

Mycophenolic acid glucuronide and Mycophenolic acyl-glucuronide (AcMPAG)

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-056r-6005900000-7f0f50cb83fc547fc234
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ta-0002900000-b4a19468469b6500a864
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002b-0211900000-e06ae488257217699900
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0h00-0001900000-4fdd0d3fbdd366e8d6c4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0103900000-8094cc341beade3ee14c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-030s-2228900000-6f13789324098aec25ca
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014j-0137900000-a99b09c84bbd5bcbb7fd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-01ta-0002900000-b4a19468469b6500a864
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-002b-0211900000-e06ae488257217699900
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6t-0103900000-8094cc341beade3ee14c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0h00-0001900000-4fdd0d3fbdd366e8d6c4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014j-0137900000-a99b09c84bbd5bcbb7fd
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-030s-2228900000-6f13789324098aec25ca

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[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)

External Links

Human Metabolome Database: HMDB0060634
ChemSpider: 74886497

Predicted Properties

Property	Value	Source
logP	0.93	Chemaxon
pKa (Strongest Acidic)	2.74	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	11	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	189.28 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	117.25 m³·mol^-1	Chemaxon
Polarizability	48.28 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Mycophenolic acid glucuronide

Structure for Mycophenolic acid glucuronide

Collision Cross Sections (CCS)