Bilirubin-glucuronoside

Molecular Formula: C₃₉H₄₄N₄O₁₂

InChI: InChI=1/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/f/h42-44,52H

InChIKey: InChIKey=ARBDURHEPGRPSR-PATXOSRYDR
SMILES: CC1=C(C=C)\C(NC1=O)=C/c2[nH]c(Cc3[nH]c(\C=C4\NC(=O)C(C=C)=C4C)c(C)c3CCC(O)=O)c(CCC(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)c2C

CAS number 27071-67-6

Names:
    bilirubin glucuronate
    Bilirubin glucuronate
    Bilirubin glucuronide
    Bilirubin monoglucuronide
    Bilirubin-glucuronoside
    bilirubin-glucuronoside
    Bilirubin-glucuronoside
    CHEBI:16427
    mono(glucosyluronic acid)bilirubin
    (2S,3S,4S,5R,6S)-6-[3-[2-[[3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(E)-(3-ethenyl-4-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-trihydroxy-oxane-2-carboxylic acid
    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

Registries:
    PubChem CID 5459858
    CAS 27071-67-6 (from NIST)
    ChEBI 16427
    Kegg C03374
    PubChem ID 6209
    PubChem ID 8143566