(3beta,21beta,22beta)-21,22,24-trihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
Grundinformationen
- CAS
114077-04-2- Standard-SMILES
C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)[C@@H](O)[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
NQGDGFITHGCDAO-ULCPARNTSA-N- Summenformel
- C48H78O19
- Durchschnittliche Molmasse
- 959,1 g/mol
- Monoisotopische Masse
- 958,51373025
Überblick
Soyasaponin A3 is a triterpenoid saponin that is composed of soyasapogenol A having an alpha-L-rhamnopyranosyl-(12)-beta-D-galactopyranosyl-(12)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It is a pentacyclic triterpenoid, a triterpenoid saponin, a carbohydrate acid derivative and a trisaccharide derivative. It is functionally related to a soyasapogenol A.
Namen und Bezeichner
- Bevorzugter Name
- (3beta,21beta,22beta)-21,22,24-trihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9S,10R,12aS,14aR,14bR)-9,10-dihydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Namen und Synonyme
CHEBI:133420(3beta,21beta,22beta)-21,22,24-trihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid
Datenbank-Bezeichner
- CAS
114077-04-2- PubChem CID
- 101987000
- ChEBI
CHEBI:133420- Nikkaji
- J738.791A
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,2
- Polarare Oberfläche (TPSA)
- 315 Ų
- H-Brücken-Donoren
- 12
- H-Brücken-Akzeptoren
- 19
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 67
- Formalladung
- 0
- Komplexität
- 1.850
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