p,p'-dihydroxymesocarb glucuronide (Q27285424)

4-[2-(5-{[(4-Hydroxyphenyl)carbamoyl]amino}-1,2,3-oxadiazol-3-ium-3-yl)propyl]phenyl beta-D-glucopyranosiduronate (English)

14 October 2016

chemical formula

C₂₄H₂₆N₄O₁₀

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC(CC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)[O-])O)O)O)[N+]=3C=C(ON3)NC(=O)NC4=CC=C(C=C4)O

1 reference

p,p'-dihydroxymesocarb glucuronide (English)

14 October 2016

isomeric SMILES

CC(CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)[N+]=3C=C(ON3)NC(=O)NC4=CC=C(C=C4)O

1 reference

p,p'-dihydroxymesocarb glucuronide (English)

InChI=1S/C24H25N4O10/c1-12(28-11-17(38-27-28)26-24(35)25-14-4-6-15(29)7-5-14)10-13-2-8-16(9-3-13)36-23-20(32)18(30)19(31)21(37-23)22(33)34/h2-9,11-12,18-21,23,30-32H,10H2,1H3,(H2,26,33,34,35)/q-1/p+1/t12?,18-,19-,20+,21-,23+/m0/s1

14 October 2016

Identifiers

InChI

1 reference

p,p'-dihydroxymesocarb glucuronide (English)

WTUJCHZJAQXNKF-WOFGHVAPSA-O

14 October 2016

InChIKey

1 reference

p,p'-dihydroxymesocarb glucuronide (English)

14 October 2016

1 reference

matched by identifier from

4-[2-(5-{[(4-Hydroxyphenyl)carbamoyl]amino}-1,2,3-oxadiazol-3-ium-3-yl)propyl]phenyl beta-D-glucopyranosiduronate (English)

14 October 2016

2 references

26 December 2021

InChIKey

WTUJCHZJAQXNKF-WOFGHVAPSA-O

1 reference

1 reference

p,p'-dihydroxymesocarb glucuronide (English)