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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (4Z,15Z)-bilirubin IXα C8,C12-β-D-bisglucuronoside(2−)
ChEBI ID CHEBI:229706
ChEBI ASCII Name (4Z,15Z)-bilirubin IXalpha C8,C12-beta-D-bisglucuronoside(2-)
Definition Major species at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information ChemicalBook:CB7916207, ZINC000003870145
Download Molfile XML SDF
Formula C45H50N4O18
Net Charge -2
Average Mass 934.906
Monoisotopic Mass 934.31311
InChI InChI=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
InChIKey SCJLWMXOOYZBTH-BTVQFETGSA-L
SMILES C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O)=O)CC=4NC(/C=C/5\NC(C(=C5C)C=C)=O)=C(C4CCC(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)[O-])O)O)O)C
ChEBI Ontology
Outgoing (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)
Synonym Source
(4Z,15Z)-bilirubin IXα C8,C12-β-D-bisglucuronoside UniProt
Manual Xref Database
BILIRUBIN-BISGLUCURONOSIDE MetaCyc accession
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