5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 3-O-glucuronide (Q27160544)

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

9 October 2016

chemical formula

C₁₇H₂₀O₁₀

0 references

canonical SMILES

C1CC(=O)OC1(CC2=CC(=CC(=C2)OC3(C(C(C(C(C(=O)O)(O3)[H])(O)[H])(O)[H])(O)[H])[H])O)[H]

1 reference

5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 3-O-glucuronide (English)

9 October 2016

isomeric SMILES

C1CC(=O)OC1(CC2=CC(=CC(=C2)O[C@]3([C@@]([C@]([C@@]([C@@](C(=O)O)(O3)[H])(O)[H])(O)[H])(O)[H])[H])O)[H]

1 reference

5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 3-O-glucuronide (English)

InChI=1S/C17H20O10/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3,5-6,9,12-15,17-18,20-22H,1-2,4H2,(H,23,24)/t9?,12-,13-,14+,15-,17+/m0/s1

9 October 2016

Identifiers

InChI

1 reference

5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 3-O-glucuronide (English)

9 October 2016

2 references

5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 3-O-glucuronide (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

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

9 October 2016

2 references

26 December 2021

ChEBI ID

88659

mapping relation type

2 references

5-(3',5'-Dihydroxyphenyl)-gamma-valerolactone 3-O-glucuronide (English)

9 October 2016

International Chemical Identifier

InChI

InChI=1S/C17H20O10/c18-8-3-7(4-9-1-2-11(19)25-9)5-10(6-8)26-17-14(22)12(20)13(21)15(27-17)16(23)24/h3,5-6,9,12-15,17-18,20-22H,1-2,4H2,(H,23,24)/t9?,12-,13-,14+,15-,17+/m0/s1

1 reference

1 reference

Human Metabolome Database ID

HMDB0041693

2 references

based on heuristic

inferred from InChIKey