MI9
Summary
| Name: | Oxomolybdenum Mesoporphyrin IX |
| Formula: | C34 H36 Mo N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 676.613 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C34H38N4O4.Mo.O/c1-7-21-17(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;;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);;/q;+2;/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;; |
| InChIKey | InChI | 1.03 | BVPDTXBFNWLJAZ-HXFTUNQESA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1=C(C)C2=NC1=Cc3n4c(C=C5N=C(C=C6[N@](C(=C2)C(=C6CCC(O)=O)C)[Mo]4=O)C(=C5C)CCC(O)=O)c(CC)c3C |
| SMILES | CACTVS | 3.385 | CCC1=C(C)C2=NC1=Cc3n4c(C=C5N=C(C=C6[N](C(=C2)C(=C6CCC(O)=O)C)[Mo]4=O)C(=C5C)CCC(O)=O)c(CC)c3C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Mo]36(=O)[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CC)C)CCC(=O)O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Mo]36(=O)[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CC)C)CCC(=O)O)C)C |
