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CHEBI:135889 - sorbinicate

Default Structure
ChEBI IDCHEBI:135889
ChEBI Namesorbinicate
Stars
Last Modified23 February 2017
DownloadsMolfile
FormulaC42H32N6O12
Net Charge0
Average Mass812.748
Monoisotopic Mass812.20782
SMILES[H][C@@](OC(=O)c1cccnc1)([C@H](COC(=O)c1cccnc1)OC(=O)c1cccnc1)[C@H](OC(=O)c1cccnc1)[C@@H](COC(=O)c1cccnc1)OC(=O)c1cccnc1
InChIInChI=1S/C42H32N6O12/c49-37(27-7-1-13-43-19-27)55-25-33(57-39(51)29-9-3-15-45-21-29)35(59-41(53)31-11-5-17-47-23-31)36(60-42(54)32-12-6-18-48-24-32)34(58-40(52)30-10-4-16-46-22-30)26-56-38(50)28-8-2-14-44-20-28/h1-24,33-36H,25-26H2/t33-,34+,35-,36-/m1/s1
InChIKeyIMRLNFKFNFLWQF-IYKITFJXSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
sorbinicate (CHEBI:135889) is a aromatic carboxylic acid (CHEBI:33859)
sorbinicate (CHEBI:135889) is a pyridines (CHEBI:26421)
Synonym  Source
glucitol hexanicotinateDrugCentral
Manual XrefsDatabases
2460DrugCentral
Registry NumbersSources
CAS:6184-06-1DrugCentral