β-hematin
Chemical Formula:
C68H60N8O8FE2
Molecular Weight:
1228.965 Daltons
Monoisotopic Mass:
1230.3389452085999 Daltons
SMILES:
C=CC9(C5(N8([Fe--]136(OC(=O)CCC%17(=C(C%15(=[N+]%16([Fe--]%11%13(OC(=O)CCC2(=C(N1C(=C2C)C=C4([N+]3=C(C(=C4C=C)C)C=5))C=C7([N+]6=C(C(=C7CCC(=O)[O-])C)C=C8C=9C)))(N%10(C(=C(C(=C%10C=C%12([N+]%11=C(C(=C%12C=C)C)C=C%14(N%13C(C(=C%14C=C)C)=C%15)))C)CCC(=O)[O-])C=C%16%17)))))C)))))
InChI:
1S/2C34H34N4O4.2Fe/c2*1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h2*7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);;/q;;2*+3/p-8/b2*25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKey:
Databases
MetaCyc:
CPD-11680
Seed:
cpd23056
MetaNetX:
MNXM44113
ChEBI:
55377