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CHEBI:229706 - (4Z,15Z)-bilirubin IXα C8,C12-β-D-bisglucuronoside(2−)

ChEBI IDCHEBI:229706
ChEBI Name(4Z,15Z)-bilirubin IXα C8,C12-β-D-bisglucuronoside(2−)
Stars
ASCII Name(4Z,15Z)-bilirubin IXalpha C8,C12-beta-D-bisglucuronoside(2-)
DefinitionMajor species at pH 7.3.
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC45H50N4O18
Net Charge-2
Average Mass934.905
Monoisotopic Mass934.31311
SMILESC=CC1=C(C)/C(=C/c2nc(Cc3nc(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)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/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/p-2/b26-13-,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1
InChIKeySCJLWMXOOYZBTH-BTVQFETGSA-L
ChEBI Ontology
Outgoing Relation(s)
(4Z,15Z)-bilirubin IXα C8,C12-β-D-bisglucuronoside(2−) (CHEBI:229706) is a carbohydrate acid derivative anion (CHEBI:63551)
(4Z,15Z)-bilirubin IXα C8,C12-β-D-bisglucuronoside(2−) (CHEBI:229706) is a dicarboxylic acid dianion (CHEBI:28965)
UniProt Name  Source
(4Z,15Z)-bilirubin IXα C8,C12-β-D-bisglucuronosideUniProt
Manual XrefsDatabases
BILIRUBIN-BISGLUCURONOSIDEMetaCyc