beta-D-glucopyranuronic acid
Grundinformationen
- CAS
23018-83-9- Standard-SMILES
O=C(O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
AEMOLEFTQBMNLQ-QIUUJYRFSA-N- Summenformel
- C6H10O7
- Durchschnittliche Molmasse
- 194,14 g/mol
- Monoisotopische Masse
- 194,04265266
Überblick
Beta-D-glucuronic acid is a D-glucopyranuronic acid in which the anomeric centre has beta-configuration. It has a role as a metabolite. It is a conjugate acid of a beta-D-glucuronate.
Namen und Bezeichner
- Bevorzugter Name
- beta-D-glucopyranuronic acid
- IUPAC
- (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
- Englischer Name
- (1S,2S)-Bupropion N-1'-Deoxy-β-D-glucuronic Acid
- Summenformel
- C6H10O7
- Molmasse
- 194.14
Namen und Synonyme
beta-D-Glucuronic acidbeta-D-Glucopyranuronic acidGlcAbetaGlcAbCHEBI:28860RefChem:6905(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylic acid;beta-D-glucopyranuronic acid(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-((2-hydroxyphenyl)carbonyloxy)oxane-2-carboxylic acid23018-83-9(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acidbeta-D-Glucouronic acidbeta-Glucouronic acid
Weitere Namen anzeigen
?-D-Glucopyranuronic acidZAMYOYADDOZKJE-VARYDCTDSA-N(1S,2S)-Bupropion N-1'-Deoxy-β-D-glucuronic Acid
(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-carboxylic acidbeta-D-Glucopyranosyluronic acidMFCD0007777800A9JB14O6Glucuronic acid, beta-DUNII-00A9JB14O6Glucopyranuronic acid, beta-D-beta-D-GlcpA
Datenbank-Bezeichner
- CAS
23018-83-9- PubChem CID
- 441478
- DTXSID
DTXSID801336828- ChEMBL
CHEMBL1159524- ChEBI
CHEBI:28860- UNII
- 00A9JB14O6
- Nikkaji
- J283.110D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -2,3
- Polarare Oberfläche (TPSA)
- 127 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 7
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 205
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Listed in ZINC15
Physikochemische Eigenschaften
- Schmelzpunkt
- 234 · 234-236 °C
- Siedepunkt
- 495.2 · 495.2±45.0 °C(Predicted)
- Dichte
- 1.987 · 1.987±0.06 g/cm3(Predicted)
- pka
- 2.87 · 2.87±0.70(Predicted)
Chemie und Industrie
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