C12-β-glucuronosyl-bilirubin-IX α

Chemical Formula:

C₃₉H₄₂N₄O₁₂

Molecular Weight:

758.78 Daltons

Monoisotopic Mass:

760.2955728984 Daltons

SMILES:

C=CC1(=C(C)C(NC1=CC5(=C(C)C(CCC([O-])=O)=C(CC3(=C(CCC(OC2(C(C(O)OC(C2O)C(=O)[O-])O))=O)C(C)=C(N3)C=C4(C(C)=C(C=C)C(=O)N4)))N5))=O)

InChI:

1S/C39H44N4O12/c1-7-20-19(6)36(49)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(50)42-26)10-12-31(46)54-34-32(47)35(38(51)52)55-39(53)33(34)48/h7-8,13-14,32-35,39-41,47-48,53H,1-2,9-12,15H2,3-6H3,(H,42,50)(H,43,49)(H,44,45)(H,51,52)/p-2/b26-13-,27-14-/t32-,33+,34-,35-,39+/m0/s1

InChIKey:

AUAPFMDMEQONFY-BSQFLWIKSA-L

Synonyms

bilirubin monoglucuronide (C₁₂ isomer)
bilirubin glucuronoside (C₁₂ isomer)

Databases

MetaCyc: BILIRUBIN-GLUCURONOSIDE

PubChem (CID): 129320350 134820148

ChEBI: 16427

KEGG: C03374

Reactome: 159160

Seed: cpd02141

HMDB: HMDB60169

MetaNetX: MNXM1383