1-caffeoylquinic acid

Datasheet MSDS
Catalog Number
ANC04261
Product Name
1-caffeoylquinic acid
CAS Number
1241-87-8
IUPAC Name
(3R,5R)-1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4,5-trihydroxycyclohexane-1-carboxylic acid
Synonyms
(3S)-1-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)-3,4,5-trihydroxycyclohexanecarboxylicacid; 1-O-caffeoylquinicacid
Molecular Formula
C16H18O9
Molecular Weight
354.31
Appearance
White powder
Purity
>98%
Density
1.65g/cm3
SMILES
C1[C@H](C([C@@H](CC1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O)O
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-16(15(23)24)6-11(19)14(22)12(20)7-16/h1-5,11-12,14,17-20,22H,6-7H2,(H,23,24)/b4-2+/t11-,12-,14?,16?/m1/s1
InChI Key
GWTUHAXUUFROTF-AVXJPILUSA-N
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