Cryptochlorogenic acid
Grundinformationen
- CAS
87099-73-8- Standard-SMILES
O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O- InChIKey
GYFFKZTYYAFCTR-AVXJPILUSA-N- Summenformel
- C16H18O9
- Durchschnittliche Molmasse
- 354,31 g/mol
- Monoisotopische Masse
- 354,09508215
Überblick
4-O-trans-caffeoylquinic acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 4-hydroxy group of (+)-quinic acid. It has a role as a metabolite and a hepatoprotective agent. It is a cinnamate ester and a cyclitol carboxylic acid. It is functionally related to a trans-caffeic acid and a (+)-quinic acid.
Namen und Bezeichner
- Bevorzugter Name
- Cryptochlorogenic acid
- IUPAC
- trans-(3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acid
Namen und Synonyme
Cryptochlorogenic acid4-o-Caffeoyl quinic acid4-CqaF23DJ84IZ9UNII-F23DJ84IZ987099-73-8(1alpha,3alpha,4alpha,5beta)-4-(3-(3,4-(Dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-(((2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-1R-propenyl)oxy)-1,3,5-trihydroxy-, (1R-(1alpha,3alpha,4alpha,5beta))-Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-Cyclohexanecarboxylic acid, 4-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1,3,5-trihydroxy-, (1alpha,3R,4alpha,5R)-Cinnamic acid, 3,4-dihydroxy-, 4-carboxy-2,4,6-trihydroxycyclohexyl ester
Weitere Namen anzeigen
RefChem:34003905-99-74-O-Caffeoylquinic acid4-Caffeoylquinic acidQuinic acid 4-O-caffeateMFCD10566638(3R,5R)-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,3,5-trihydroxycyclohexane-1-carboxylic acidCHEMBL4203706
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,4
- Polarare Oberfläche (TPSA)
- 165 Ų
- H-Brücken-Donoren
- 6
- H-Brücken-Akzeptoren
- 9
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 25
- Formalladung
- 0
- Komplexität
- 520
Zugehörige Reaktionen
0
Keine Reaktionsaufzeichnungen unter den aktuellen Filterkriterien.
Notizen zur Verbindung
Wird geladen…