β-staphylobilin

Chemical Formula:

C₃₃H₃₂N₄O₇

Molecular Weight:

596.638 Daltons

Monoisotopic Mass:

598.2427494669 Daltons

SMILES:

C=CC2(C(=C(NC(C=C1(C(C)=C(C=C)C(N1)=O))=2)C(=O)C4(NC(C=C3(C(CCC([O-])=O)=C(C)C(N3)=O))=C(CCC([O-])=O)C=4C))C)

InChI:

1S/C33H34N4O7/c1-7-19-16(4)29(34-24(19)13-23-15(3)20(8-2)33(44)36-23)31(42)30-17(5)21(9-11-27(38)39)25(35-30)14-26-22(10-12-28(40)41)18(6)32(43)37-26/h7-8,13-14,34-35H,1-2,9-12H2,3-6H3,(H,36,44)(H,37,43)(H,38,39)(H,40,41)/p-2/b23-13+,26-14+

InChIKey:

ULCYRFMKALIVKM-OHQCDDMMSA-L

Synonyms

10-oxo-β-bilirubin
3,7-bis(2-carboxyethyl)-2,8,13,18-tetramethyl-12,17-divinylbiladiene-ac-1,10,19(21H,24H)-trione

Databases

MetaCyc: CPD-15535

PubChem (CID): 126961156

ChEBI: 74362

MetaNetX: MNXM146339

KEGG: C20667