p'-hydroxymesocarb glucuronide (Q27255190)

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

14 October 2016

chemical formula

C₂₄H₂₆N₄O₉

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=CC=C4

1 reference

p'-hydroxymesocarb 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=CC=C4

1 reference

p'-hydroxymesocarb glucuronide (English)

InChI=1S/C24H26N4O9/c1-13(28-12-17(37-27-28)26-24(34)25-15-5-3-2-4-6-15)11-14-7-9-16(10-8-14)35-23-20(31)18(29)19(30)21(36-23)22(32)33/h2-10,12-13,18-21,23,29-31H,11H2,1H3,(H2-,25,26,27,32,33,34)/t13?,18-,19-,20+,21-,23+/m0/s1

14 October 2016

Identifiers

InChI

1 reference

p'-hydroxymesocarb glucuronide (English)

KMXSIPGSVRLJAV-NHTXKFPZSA-N

14 October 2016

InChIKey

1 reference

p'-hydroxymesocarb glucuronide (English)

14 October 2016

1 reference

matched by identifier from

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

14 October 2016

2 references

26 December 2021

InChIKey

KMXSIPGSVRLJAV-NHTXKFPZSA-N

1 reference

2 references

p'-hydroxymesocarb glucuronide (English)