ChemFOnt: Showing chemical card for Mycophenolic acid glucuronide (CFc000041069)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:42:53 UTC

Chemfont ID

CFc000041069

Molecule Identification

Common Name

Mycophenolic acid glucuronide

Definition

890

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Mycophenolate glucuronide	Generator
MPAG CPD	MeSH
Mycophenolic acid 7-O-glucuronide	MeSH

Chemical Formula

C₂₃H₂₈O₁₂

Average Molecular Weight

496.4612

Monoisotopic Molecular Weight

496.15807636

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

Traditional Name

6-({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 Number

Not 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 Key

BYFGTSAYQQIUCN-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic 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 Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060634)

Organ

Kidney (HMDB: HMDB0060634)
Liver (HMDB: HMDB0060634)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060634)

Cellular substructure

Cytoplasm (HMDB: HMDB0060634)

Source

Endogenous

Endogenous (HMDB: HMDB0060634)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Mycophenolic Acid Metabolism Pathway (PathBank: SMP0000652)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.89 g/L	ALOGPS
logP	0.3	ALOGPS
logP	0.93	ChemAxon
logS	-2.7	ALOGPS
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	47.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0060634

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769923

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Mycophenolic acid glucuronide (CFc000041069)

MOL for CFc000041069 (Mycophenolic acid glucuronide)

3D MOL for CFc000041069 (Mycophenolic acid glucuronide)

3D SDF for CFc000041069 (Mycophenolic acid glucuronide)

3D-SDF for CFc000041069 (Mycophenolic acid glucuronide)

PDB for CFc000041069 (Mycophenolic acid glucuronide)

3D PDB for CFc000041069 (Mycophenolic acid glucuronide)

SMILES for CFc000041069 (Mycophenolic acid glucuronide)

INCHI for CFc000041069 (Mycophenolic acid glucuronide)

Structure for CFc000041069 (Mycophenolic acid glucuronide)

3D Structure for CFc000041069 (Mycophenolic acid glucuronide)