MD9
Summary
| Name: | Magnesium deuteroporphyrin IX |
| Formula: | C30 H28 Mg N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 532.873 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]magnesium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC=1C2=Cc4c(c(c3C=C5C=C(C=6C=C7C=C(C8=CC(C=1C)=N2[Mg](n34)(N5=6)N78)C)C)C)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C30H30N4O4.Mg/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20;/h9-14H,5-8H2,1-4H3,(H4,31,32,33,34,35,36,37,38);/q;+2/p-2/b19-11-,20-12-,23-11-,24-13-,25-12-,26-13-,27-14-,28-14-; |
| InChIKey | InChI | 1.03 | WOJNEAWSXKLRSI-RWRCOHKGSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CC2=Cc3n4[Mg][N@@]5C(=CC1=N2)C=C(C)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O |
| SMILES | CACTVS | 3.385 | CC1=CC2=Cc3n4[Mg][N]5C(=CC1=N2)C=C(C)C5=CC6=NC(=Cc4c(CCC(O)=O)c3C)C(=C6C)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Mg]36[N]7=C(C=C8N6C(=C5)C(=C8)C)C(=CC7=C2)C)C)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Mg]36[N]7=C(C=C8N6C(=C5)C(=C8)C)C(=CC7=C2)C)C)CCC(=O)O |
