mycophenolic acid O-acyl-glucuronide
Grundinformationen
- CAS
99043-04-6- Standard-SMILES
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OC2- InChIKey
QBMSTEZXAMABFF-UEARNRKISA-N- Summenformel
- C23H28O12
- Durchschnittliche Molmasse
- 496,5 g/mol
- Monoisotopische Masse
- 496,15807632
Überblick
Mycophenolic acid O-acyl-glucuronide is a carboxylic ester resulting from the formal condensation of the carboxylic acid group of mycophenolic acid with the anomeric hydroxy group of beta-D-glucuronic acid. It is a beta-D-glucosiduronic acid, a carboxylic ester, a member of phenols and a gamma-lactone. It is functionally related to a mycophenolic acid and a beta-D-glucuronic acid. It is a conjugate acid of a mycophenolic acid O-acyl-glucuronide(1-).
Namen und Bezeichner
- Bevorzugter Name
- mycophenolic acid O-acyl-glucuronide
- IUPAC
- (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
- Englischer Name
- Mycophenolic Acid Acyl-b-D-glucuronide
- Summenformel
- C23H28O12
- Molmasse
- 496.46
Namen und Synonyme
mycophenolic acid O-acyl-glucuronideCHEBI:64689DTXSID5013438261-O-[(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl]-beta-D-glucopyranuronic acid1-O-((4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoyl)-beta-D-glucopyranuronic acidRefChem:1090066DTXCID301772576mycophenolic acid acyl glucuronide99043-04-6UNII-B96732OXNAAcMPAGB96732OXNA
Weitere Namen anzeigen
Mycophenolic Acid Acyl--D-glucuronideMycophenolic Acid Acyl-β-D-glucuronideMycophenolic acid acyl-βeta-D-glucuronideMycophenolic acid acyl-eta-D-glucuronide Min. 90%Mycophenolic acid-acyl-beta-D-glucuronide min. 93%1-[(4E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-1-oxo-4-hexenoate] -D-Glucopyranuronic Acid1-[(4E)-6-(1,3-Dihydro-4-hydroxy-6-methoxy-7-methyl-3-oxo-5-isobenzofuranyl)-4-methyl-1-oxo-4-hexenoate] b-D-Glucopyranuronic Acidβ-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 Acyl-beta-D-glucuronidemycophenolic acid acyl-glucuronideMycophenolic Acid Acyl-?-D-glucuronideMycophenolic acid acyl-b-D-glucuronideMycophenolic Acid Acyl-|A-D-glucuronide(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 acidbeta-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
Datenbank-Bezeichner
- CAS
99043-04-6- PubChem CID
- 10028772
- DTXSID
DTXSID501343826- ChEBI
CHEBI:64689- UNII
- B96732OXNA
- Nikkaji
- J1.068.871J、J2.031.855D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,6
- Polarare Oberfläche (TPSA)
- 189 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 12
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 35
- Formalladung
- 0
- Komplexität
- 827
Physikochemische Eigenschaften
- Schmelzpunkt
- 94 · 94-96°C
- Siedepunkt
- 805 · 805.0±65.0 °C(Predicted)
- Dichte
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- Löslichkeit
- Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 2.68 · 2.68±0.70(Predicted)
- Farbe
- White to Beige
- Stabilität
- Hygroscopic
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
Sicherheitsdaten
- hs_code
- 2938909090
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysMycophenolic Acid Metabolism Pathway
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