CHEBI:135889 - sorbinicate

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ChEBI Name sorbinicate
ChEBI ID CHEBI:135889
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C42H32N6O12
Net Charge 0
Average Mass 812.738
Monoisotopic Mass 812.20782
InChI InChI=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
InChIKey IMRLNFKFNFLWQF-IYKITFJXSA-N
SMILES [C@@]([C@@H]([C@H](OC(=O)C=1C=CC=NC1)COC(=O)C=2C=CC=NC2)OC(=O)C=3C=CC=NC3)([C@@H](OC(=O)C=4C=CC=NC4)COC(=O)C=5C=CC=NC5)(OC(=O)C=6C=CC=NC6)[H]
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing sorbinicate (CHEBI:135889) is a aromatic carboxylic acid (CHEBI:33859)
sorbinicate (CHEBI:135889) is a pyridines (CHEBI:26421)
Synonym Source
glucitol hexanicotinate DrugCentral
Manual Xref Database
2460 DrugCentral
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Registry Number Type Source
6184-06-1 CAS Registry Number DrugCentral
Last Modified
23 February 2017