CHEBI:16427 - mono(glucosyluronic acid)bilirubin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name mono(glucosyluronic acid)bilirubin
ChEBI ID CHEBI:16427
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:3101, CHEBI:13900, CHEBI:22874
Supplier Information ChemicalBook:CB0506416, ChemicalBook:CB9667842, ChemicalBook:CB8117582, eMolecules:492467, ZINC000001700075
Download Molfile XML SDF
Formulae C39H44N4O12
C39H44N4O12
Net Charge 0
Average Mass 760.78630
Monoisotopic Mass 760.29557
InChI InChI=1S/C39H44N4O12/c1-7-20-19(6)36(50)43-27(20)14-25-18(5)23(10-12-31(46)54-39-34(49)32(47)33(48)35(55-39)38(52)53)29(41-25)15-28-22(9-11-30(44)45)17(4)24(40-28)13-26-16(3)21(8-2)37(51)42-26/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)/b26-13+,27-14+/t32-,33-,34+,35-,39+/m0/s1
InChIKey ARBDURHEPGRPSR-GEADQAOESA-N
SMILES CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C
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 mono(glucosyluronic acid)bilirubin (CHEBI:16427) is a (glucosyluronic acid)bilirubin (CHEBI:22872)
mono(glucosyluronic acid)bilirubin (CHEBI:16427) is conjugate acid of mono(glucosyluronic acid)bilirubin(2−) (CHEBI:57767)
Incoming mono(glucosyluronic acid)bilirubin(2−) (CHEBI:57767) is conjugate base of mono(glucosyluronic acid)bilirubin (CHEBI:16427)
IUPAC Name
1-O-{3-[8-(carboxyethyl)-2,17-diethenyl-2,7,13,18-tetramethyl-1,19-dioxo-21,24-dihydrobila-4,15-dien-12-yl]propanoyl}-β-D-glucopyranuronic acid
Synonyms Sources
Bilirubin glucuronate ChemIDplus
Bilirubin glucuronide ChemIDplus
Bilirubin monoglucuronide KEGG COMPOUND
Bilirubin-glucuronoside KEGG COMPOUND
Manual Xref Database
C03374 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
27071-67-6 CAS Registry Number KEGG COMPOUND
27071-67-6 CAS Registry Number ChemIDplus
Last Modified
04 August 2014