4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide (Q27160580)

{[4-Hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methyl beta-D-glucopyranosiduronic acid (English)

9 October 2016

chemical formula

C₁₈H₂₄O₁₃

0 references

canonical SMILES

C(CC(=O)OCOC1(C(C(C(C(C(=O)O)(O1)[H])(O)[H])(O)[H])(O)[H])[H])C(CC2=CC(=C(C(=C2)O)O)O)(O)[H]

1 reference

4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide (English)

9 October 2016

isomeric SMILES

C(CC(=O)OCO[C@]1([C@@]([C@]([C@@]([C@@](C(=O)O)(O1)[H])(O)[H])(O)[H])(O)[H])[H])C(CC2=CC(=C(C(=C2)O)O)O)(O)[H]

1 reference

4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide (English)

InChI=1S/C18H24O13/c19-8(3-7-4-9(20)12(23)10(21)5-7)1-2-11(22)29-6-30-18-15(26)13(24)14(25)16(31-18)17(27)28/h4-5,8,13-16,18-21,23-26H,1-3,6H2,(H,27,28)/t8?,13-,14-,15+,16-,18+/m0/s1

9 October 2016

Identifiers

InChI

1 reference

4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide (English)

GDEQVTXLETYPCM-GELMFUDPSA-N

9 October 2016

InChIKey

2 references

4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide (English)

9 October 2016

stated in

ChEBI release 2020-09-01

1 reference

matched by identifier from

{[4-Hydroxy-5-(3,4,5-trihydroxyphenyl)pentanoyl]oxy}methyl beta-D-glucopyranosiduronic acid (English)

9 October 2016

2 references

26 December 2021

InChIKey

GDEQVTXLETYPCM-GELMFUDPSA-N

ChEBI ID

88691

mapping relation type

2 references

4-Hydroxy-5-(3',4',5'-trihydroxyphenyl)-valeric acid-O-methyl-O-glucuronide (English)