β-anaerubin

Chemical Formula:

C₃₅H₃₈N₄O₄

Molecular Weight:

578.71 Daltons

Monoisotopic Mass:

580.3049557932 Daltons

SMILES:

C=CC1(C(=C(NC=1)C=C2(C(C)=C(C(N2)=CC4(NC(CC3(C(C=C)=C(C)C(C=C)=N3))=C(C)C=4CCC([O-])=O))CCC([O-])=O))C)

InChI:

1S/C35H40N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15,17-18,31,36,38-39H,1-3,11-14,16H2,4-7H3,(H,40,41)(H,42,43)/p-2/b29-15+,32-17+

InChIKey:

JHTJQUVCSJWHQR-OABSBMLDSA-L

Databases

MetaCyc: CPD-19799

PubChem (CID): 126961210