5-(3',4',5'-trihydroxyphenyl)-gamma-valerolactone-O-methyl-4'-O-glucuronide (Q27161750)

2-Hydroxy-6-methoxy-4-[(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

COC1=CC(CC2(CCC(=O)O2)[H])=CC(=C1OC3(C(C(C(C(C(=O)O)(O3)[H])(O)[H])(O)[H])(O)[H])[H])O

1 reference

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

9 October 2016

isomeric SMILES

COC1=CC(CC2(CCC(=O)O2)[H])=CC(=C1O[C@@]3([C@]([C@@]([C@]([C@](C(=O)O)(O3)[H])(O)[H])(O)[H])(O)[H])[H])O

1 reference

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

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

9 October 2016

Identifiers

InChI

1 reference

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

OQZAGOJJVQJMIE-ZTPQVCSDSA-N

9 October 2016

InChIKey

2 references

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

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

matched by identifier from

2-Hydroxy-6-methoxy-4-[(5-oxotetrahydro-2-furanyl)methyl]phenyl beta-L-glucopyranosiduronic acid (English)

9 October 2016

2 references

26 December 2021

InChIKey

OQZAGOJJVQJMIE-ZTPQVCSDSA-N

ChEBI ID

89549

mapping relation type

2 references

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