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CHEBI:229699 - (4E,15E)-bilirubin-IXα C12-β-D-glucuronoside(2−)

ChEBI IDCHEBI:229699
ChEBI Name(4E,15E)-bilirubin-IXα C12-β-D-glucuronoside(2−)
Stars
ASCII Name(4E,15E)-bilirubin-IXalpha C12-beta-D-glucuronoside(2-)
DefinitionA dicarboxylic acid dianion resulting from the deprotonation of the carboxy groups of (4E,15E)-bilirubin-IXα C12-β-D-glucosyluronic acid; major species at pH 7.3.
Last Modified5 March 2024
Submitternhn
DownloadsMolfile
FormulaC39H42N4O12
Net Charge-2
Average Mass758.781
Monoisotopic Mass758.28102
SMILESC=CC1=C(C)/C(=C\c2nc(Cc3nc(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c2C)NC1=O
InChIInChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-17(4)22(9-11-30(44)45)28(41-25)15-29-23(18(5)24(40-29)13-26-16(3)21(8-2)37(51)42-26)10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53/h7-8,13-14,32-35,39-41,47-49H,1-2,9-12,15H2,3-6H3,(H,42,51)(H,43,50)(H,44,45)(H,52,53)/p-2/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1
InChIKeyMQRFWGRFUKAJAX-GEADQAOESA-L
ChEBI Ontology
Outgoing Relation(s)
(4E,15E)-bilirubin-IXα C12-β-D-glucuronoside(2−) (CHEBI:229699) is a carbohydrate acid derivative anion (CHEBI:63551)
(4E,15E)-bilirubin-IXα C12-β-D-glucuronoside(2−) (CHEBI:229699) is a dicarboxylic acid dianion (CHEBI:28965)
UniProt Name  Source
(4E,15E)-bilirubin IXα C12-β-D-glucuronosideUniProt
Citations