Metabolite Mycophenolic acid-acyl glucuronide

Name

Mycophenolic acid-acyl glucuronide

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

B96732OXNA

CAS number

Not Available

Weight

Average: 496.4612
Monoisotopic: 496.15807636

Chemical Formula

C₂₃H₂₈O₁₂

InChI Key

QBMSTEZXAMABFF-UEARNRKISA-N

InChI

InChI=1S/C23H28O12/c1-9(4-6-11-15(25)14-12(8-33-22(14)31)10(2)19(11)32-3)5-7-13(24)34-23-18(28)16(26)17(27)20(35-23)21(29)30/h4,16-18,20,23,25-28H,5-8H2,1-3H3,(H,29,30)/b9-4+/t16-,17-,18+,20-,23+/m0/s1

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy}oxane-2-carboxylic acid

SMILES

COC1=C(C)C2=C(C(=O)OC2)C(O)=C1C\C=C(/C)CCC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

Reactions

Mycophenolic acid

Mycophenolic acid-acyl glucuronide

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-056r-9132400000-8d1d445b5c92387b8fdd
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00dj-0239600000-0181574066800db3ea8e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00os-0848900000-adbf342f7634b7780031
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0091100000-fe5263720092219970df
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-1001-2169800000-d3f8e26be71c50d9bbc3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0600-0193100000-cb6e4b8aa554a7540856
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0092200000-1d2cd2f010f4ba5deec5

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	244.5986389	predicted	DarkChem Lite v0.1.0
[M-H]-	204.36745	predicted	DeepCCS 1.0 (2019)
[M+H]+	248.2214389	predicted	DarkChem Lite v0.1.0
[M+H]+	206.19232	predicted	DeepCCS 1.0 (2019)
[M+Na]+	245.3552389	predicted	DarkChem Lite v0.1.0
[M+Na]+	212.199	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060491
ChemSpider: 8204343
ChEBI: 64689
ZINC: ZINC000034108591

Predicted Properties

Property	Value	Source
Water Solubility	0.723 mg/mL	ALOGPS
logP	0.91	ALOGPS
logP	1.58	Chemaxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.26	Chemaxon
pKa (Strongest Basic)	-3.7	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	10	Chemaxon
Hydrogen Donor Count	5	Chemaxon
Polar Surface Area	189.28 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	117.53 m³·mol^-1	Chemaxon
Polarizability	49.24 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite Mycophenolic acid-acyl glucuronide

Structure for Mycophenolic acid-acyl glucuronide

Collision Cross Sections (CCS)