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CHEBI:16427 - mono(glucosyluronic acid)bilirubin

ChEBI IDCHEBI:16427
ChEBI Namemono(glucosyluronic acid)bilirubin
Stars
Secondary ChEBI IDsCHEBI:3101, CHEBI:13900, CHEBI:22874
Last Modified3 August 2014
DownloadsMolfile
FormulaC39H44N4O12
Net Charge0
Average Mass760.797
Monoisotopic Mass760.29557
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)c2C)NC1=O
WURCSWURCS=2.0/1,1,0/[a2122A-1b_1-5_1*OCCC(CCNCC$6/10)C(/9)C=^ECC=^XCCN$13/16=O/15C/14C=C(/7)C(CCCCN$23/26)C=^ECC=^XCCN$29/32=O/31C=C/30C(/25)C(/24)CCCO/41=O/3=O]/1/
InChIInChI=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
InChIKeyARBDURHEPGRPSR-GEADQAOESA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
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 Relation(s)
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  Source
Bilirubin-glucuronosideKEGG COMPOUND
Bilirubin monoglucuronideKEGG COMPOUND
Bilirubin glucuronateChemIDplus
Bilirubin glucuronideChemIDplus
Manual XrefsDatabases
C03374KEGG COMPOUND
Registry NumbersSources
CAS:27071-67-6KEGG COMPOUND
CAS:27071-67-6ChemIDplus