trans-5-O-caffeoyl-D-quinate

<i>trans</i>-5-O-caffeoyl-D-quinate




Chemical Formula:
C16H17O9
Molecular Weight:
353.305 Daltons
Monoisotopic Mass:
354.0950821767 Daltons
SMILES:
C([O-])(=O)C1(O)(CC(O)C(O)C(C1)OC(=O)C=CC2(=CC(O)=C(O)C=C2))
InChI:
1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/p-1/b4-2+/t11-,12-,14-,16+/m1/s1
InChIKey:
CWVRJTMFETXNAD-JUHZACGLSA-M

Synonyms
  • caffeoylquinate
  • chlorogenate
  • chlorogenic acid
  • 3-O-caffeoyl-D-quinic acid

Databases
MetaCyc:  CAFFEOYLQUINATE
RefMet:  Chlorogenic acid
ChEBI:  57644
PubChem (CID):  1794426 1794427
HMDB:  HMDB03164
CAS:  327-97-9
NCI:  407296
KEGG:  C00852
MetaNetX:  MNXM1546