Ácido micofenólico acil-β-D-glucurónido - Moligand™,≥95% , CAS No.99043-04-6

CAS: 99043-04-6 Cat. No.: M356530 Peso molecular: 496.46 PubChem CID: 10028772

GRADE & PURITY Moligand™, ≥95%

Synonyms

B96732OXNA | .BETA.-D-GLUCOPYRANURONIC ACID, 1-((4E)-6-(1,3-DIHYDRO-4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-5-ISOBENZOFURANYL)-4-METHYL-1-OXO-4-HEXENOATE) | mycophenolic acid-O-acyl-beta-D-glucopyranuronoside | DTXSID501343826 | CHEBI:64689 | UNII-B96732OXNA |

Storage

Almacenar a -20°C,Cargado con argón,Desecado

Shipped In

Hielera + almohadillas de hielo

Descripción general

El ácido micofenólico acil-β-D-glucurónido es un metabolito del inmunosupresor ácido micofenólico .

Specifications

Sinónimos

B96732OXNA | .BETA.-D-GLUCOPYRANURONIC ACID, 1-((4E)-6-(1, 3-DIHYDRO-4-HYDROXY-6-METHOXY-7-METHYL-3-OXO-5-ISOBENZOFURANYL)-4-METHYL-1-OXO-4-HEXENOATE) | mycophenolic acid-O-acyl-beta-D-glucopyranuronoside | DTXSID501343826 | CHEBI:64689 | UNII-B96732OXNA |

Especificaciones y pureza

Moligand™, ≥95%

Condiciones de almacenamiento de almacenamiento

Almacenar a -20°C, Cargado con argón, Desecado

Enviado en

Hielera + almohadillas de hielo

Grado

Moligand™

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504765201
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765201
• Sonrisas canónicas: CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxyoxane-2-carboxylic acid
• InChIKey: QBMSTEZXAMABFF-UEARNRKISA-N
• 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
• Isómeros SMILES: CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
• PubChem CID: 10028772
• Peso molecular: 496.46

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Sugar acids and derivatives
          • Level6 Glucuronic acid derivatives
            • Level7 Glucuronides
              • Level8 O-glucuronides

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Sugar acids and derivatives - Glucuronic acid derivatives - Glucuronides
• Direct Parent: O-glucuronides
• Alternative Parents: Phthalides Tricarboxylic acids and derivatives Anisoles Alkyl aryl ethers Beta hydroxy acids and derivatives Fatty acid esters Pyrans Oxanes Monosaccharides Vinylogous acids Secondary alcohols Carboxylic acid esters Lactones Carboxylic acids Acetals Oxacyclic compounds Polyols Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-o-glucuronide - O-glucuronide - Isobenzofuranone - Phthalide - Isocoumaran - Tricarboxylic acid or derivatives - Anisole - Alkyl aryl ether - Beta-hydroxy acid - Fatty acid ester - Fatty acyl - Hydroxy acid - Benzenoid - Monosaccharide - Pyran - Oxane - Vinylogous acid - Secondary alcohol - Lactone - Carboxylic acid ester - Acetal - Organoheterocyclic compound - Ether - Carboxylic acid - Carboxylic acid derivative - Oxacycle - Polyol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as o-glucuronides. These are glucuronides in which the aglycone is linked to the carbohydrate unit through an O-glycosidic bond.
• External Descriptors: carboxylic ester - phenols - gamma-lactone - beta-D-glucosiduronic acid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol and Water
• Sensibilidad: Moisture sensitive.
• Punto de ebullición (°C): ~805.0° C at 760 mmHg (Predicted)
• Punto de fusión (°C): 90-93° C
• Peso molecular: 496.500 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 9
• Exact Mass: 496.158 Da
• Monoisotopic Mass: 496.158 Da
• Topological Polar Surface Area: 189.000 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 827.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

Referencias

1. Chaoji Li, Min Zhang, Yanni Zhao, Dan Yang, Mei Zhao, Leyuan Shang, Xiaodong Sun, Shuo Zhang, Pengjiao Wang, Xiuli Gao.  (2024)  Exploring the Impact of Pharmaceutical Excipient PEG400 on the Pharmacokinetics of Mycophenolic Acid Through In Vitro and In Vivo Experiments.  INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,  26  (1): (72).  [PMID:39795931] [10.3390/ijms26010072]