Met005845: 5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide

Metabolite Information

Name

5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-5'-O-glucuronide

IUPAC Name

(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[2-hydroxy-3-methoxy-5-[(5-oxooxolan-2-yl)methyl]phenoxy]oxane-2-carboxylic acid

Molecular Formula

C18H22O11

Molecular Weight

414.4

Exact Mass

414.1162115

SMILES

COC1=C(C(=CC(=C1)CC2CCC(=O)O2)OC3C(C(C(C(O3)C(=O)O)O)O)O)O

InChIKey

KPVLDYMZFUPBJG-VHXBZSDJSA-N

InChI

InChI=1S/C18H22O11/c1-26-9-5-7(4-8-2-3-11(19)27-8)6-10(12(9)20)28-18-15(23)13(21)14(22)16(29-18)17(24)25/h5-6,8,13-16,18,20-23H,2-4H2,1H3,(H,24,25)/t8?,13-,14-,15+,16-,18+/m1/s1