522
Summary
Name: | Peroxidized Heme |
Formula: | C34 H34 Fe N4 O6 |
Formal charge: | 0 |
Formula weight: | 650.502 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | {3,3'-[7-ethenyl-12-(1-hydroperoxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)CCC=2C1=CC8=N7[Fe]53N1C(C=2C)=CC4=N3C(C(=C4C)C(OO)C)=Cc6n5c(c(c6C)[C@H]=C)C=C7C(C)=C8CCC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C34H36N4O6.Fe/c1-7-21-16(2)26-14-31-34(20(6)44-43)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(36-24)15-30-23(9-11-33(41)42)18(4)25(37-30)13-28(21)35-26;/h7,12-15,20H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-12-,25-13-,26-14-,27-12-,28-13-,29-15-,30-15-,31-14-;/t20-;/m0./s1 |
InChIKey | InChI | 1.03 | OKPCXGMPQJNPGA-HGMAEFONSA-L |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](OO)C1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C |
SMILES | CACTVS | 3.385 | C[CH](OO)C1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=C2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C=C)c3C)C(=C6CCC(O)=O)C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)[C@H](C)OO)C)CCC(=O)O)C |
SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C(C)OO)C)CCC(=O)O)C |