HP5
Summary
| Name: | Peroxidized Heme Form 2 |
| Formula: | C34 H32 Fe N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 648.486 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3,3'-[7-ethenyl-12-(1-hydroperoxyethenyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]di(propanoato)(2-)}iron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OOC(\c3c(c2C=C1C(=C(CCC(=O)O)C7=N1[Fe]46n2c3C=C5N4=C(C(=C5C)[C@H]=C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)C)=C |
| InChI | InChI | 1.03 | InChI=1S/C34H34N4O6.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;/h7,12-15H,1,6,8-11H2,2-5H3,(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-; |
| InChIKey | InChI | 1.03 | NXBKHEUPFTWXKQ-FPZTWHSASA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@@]5C(=CC6=NC(=Cc4c(c3C)C(=C)OO)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C |
| SMILES | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(c3C)C(=C)OO)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | Cc1c2n3c(c1C(=C)OO)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C=C)C |
| SMILES | OpenEye OEToolkits | 2.0.5 | Cc1c2n3c(c1C(=C)OO)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8CCC(=O)O)C)C(=C(C7=C2)C)CCC(=O)O)C=C)C |
