bis(β-glucosyluronate)bilirubin-IX α

Chemical Formula:

C₄₅H₅₀N₄O₁₈

Molecular Weight:

934.906 Daltons

Monoisotopic Mass:

936.3276608878 Daltons

SMILES:

C=CC1(=C(C)C(NC1=CC6(=C(C)C(CCC(OC2(C(C(O)OC(C2O)C(=O)[O-])O))=O)=C(CC4(=C(CCC(OC3(C(C(O)OC(C3O)C(=O)[O-])O))=O)C(C)=C(N4)C=C5(C(C)=C(C=C)C(=O)N5)))N6))=O)

InChI:

1S/C45H52N4O18/c1-7-20-19(6)40(56)49-27(20)14-25-18(5)23(10-12-31(51)65-37-33(53)39(43(60)61)67-45(63)35(37)55)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(57)48-26)9-11-30(50)64-36-32(52)38(42(58)59)66-44(62)34(36)54/h7-8,13-14,32-39,44-47,52-55,62-63H,1-2,9-12,15H2,3-6H3,(H,48,57)(H,49,56)(H,58,59)(H,60,61)/p-2/b26-13-,27-14-/t32-,33-,34+,35+,36-,37-,38-,39-,44+,45+/m0/s1

InChIKey:

MJRDPCMIUPHHDA-JVFYBLIPSA-L

Synonyms

bilirubin diglucuronide
bilirubin-bisglucuronoside
bis(β-glucuronosyl)bilirubin-IX α

Databases

MetaCyc: BILIRUBIN-BISGLUCURONOSIDE

ChEBI: 58471

PubChem (CID): 45266655 134820174

HMDB: HMDB03325

KEGG: C05787

Reactome: 159149

Seed: cpd03428

MetaNetX: MNXM162526