Met004613: 3-O-Feruloylquinic acid
Metabolite Information
Name
3-O-Feruloylquinic acid
IUPAC Name
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid
Molecular Formula
C17H20O9
Molecular Weight
368.3
Exact Mass
368.1107322
SMILES
COC1=C(C=CC(=C1)C=CC(=O)OC2CC(CC(C2O)O)(C(=O)O)O)O
InChIKey
RAGZUCNPTLULOL-KJJWLSQTSA-N
InChI
InChI=1S/C17H20O9/c1-25-12-6-9(2-4-10(12)18)3-5-14(20)26-13-8-17(24,16(22)23)7-11(19)15(13)21/h2-6,11,13,15,18-19,21,24H,7-8H2,1H3,(H,22,23)/b5-3+/t11-,13-,15-,17+/m1/s1
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Organic oxygen compounds
Class:
Organooxygen compounds
Subclass:
Alcohols and polyols
Crops containing this metabolite
sweet_potato
morus
asparagus
banana
blueberry
broccoli
cabbage
eggplant
fig
kiwifruit
loquat
parsley
pineapple
morus
asparagus
banana
blueberry
broccoli
cabbage
eggplant
fig
kiwifruit
loquat
parsley
pineapple
Metabolite Spectrum Accession Label