Met006649: 5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-glucuronide

Metabolite Information

Name

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

IUPAC Name

(2S,3S,4S,5R,6S)-6-[2,6-dihydroxy-4-[(5-oxooxolan-2-yl)methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Molecular Formula

C17H20O11

Molecular Weight

400.3

Exact Mass

400.1005615

SMILES

C1CC(=O)OC1CC2=CC(=C(C(=C2)O)OC3C(C(C(C(O3)C(=O)O)O)O)O)O

InChIKey

ATYNVCXMADLPJQ-YSVLGHOVSA-N

InChI

InChI=1S/C17H20O11/c18-8-4-6(3-7-1-2-10(20)26-7)5-9(19)14(8)27-17-13(23)11(21)12(22)15(28-17)16(24)25/h4-5,7,11-13,15,17-19,21-23H,1-3H2,(H,24,25)/t7?,11-,12-,13+,15-,17+/m0/s1