CHEBI:229705 - (4Z,15Z)-bilirubin IXα C12-β-D-glucuronoside(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 C12-β-D-glucuronoside(2−)
ChEBI ID CHEBI:229705
ChEBI ASCII Name (4Z,15Z)-bilirubin IXalpha C12-beta-D-glucuronoside(2-)
Definition Major species at pH 7.3.
Stars This entity has been manually annotated by a third party.
Submitter Kristian Axelsen
Supplier Information We are unable to retrieve the vendor information for this entry at this time. Please try again later.
Download Molfile XML SDF
Formula C39H42N4O12
Net Charge -2
Average Mass 758.782
Monoisotopic Mass 758.28102
InChI InChI=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
InChIKey MQRFWGRFUKAJAX-LCNKTQGVSA-L
SMILES C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)CC=3NC(/C=C/4\NC(C(=C4C)C=C)=O)=C(C3CCC(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C
ChEBI Ontology
Outgoing (4Z,15Z)-bilirubin IXα C12-β-D-glucuronoside(2−) (CHEBI:229705) is a carbohydrate acid derivative anion (CHEBI:63551)
(4Z,15Z)-bilirubin IXα C12-β-D-glucuronoside(2−) (CHEBI:229705) is a dicarboxylic acid dianion (CHEBI:28965)
Synonym Source
(4Z,15Z)-bilirubin IXα C12-β-D-glucuronoside UniProt
Manual Xref Database
BILIRUBIN-GLUCURONOSIDE MetaCyc accession
View more database links
Last Modified
05 March 2024