(Q27161751)

2-Hydroxy-3-methoxy-5-[(5-oxotetrahydro-2-furanyl)methyl]phenyl beta-L-glucopyranosiduronic acid (English)

9 October 2016

chemical formula

C₁₈H₂₂O₁₁

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

COC=1C=C(CC2(CCC(=O)O2)[H])C=C(C1O)OC3(C(C(C(C(C(=O)O)(O3)[H])(O)[H])(O)[H])(O)[H])[H]

1 reference

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

9 October 2016

isomeric SMILES

COC=1C=C(CC2(CCC(=O)O2)[H])C=C(C1O)O[C@@]3([C@]([C@@]([C@]([C@](C(=O)O)(O3)[H])(O)[H])(O)[H])(O)[H])[H]

1 reference

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

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

9 October 2016

Identifiers

InChI

1 reference

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

KPVLDYMZFUPBJG-VHXBZSDJSA-N

9 October 2016

InChIKey

2 references

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

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

2-Hydroxy-3-methoxy-5-[(5-oxotetrahydro-2-furanyl)methyl]phenyl beta-L-glucopyranosiduronic acid (English)

9 October 2016

1 reference

26 December 2021

mapping relation type

1 reference