OBV
Summary
| Name: | 12,18-DIDECARBOXY-SIROHEME |
| Formula: | C40 H44 Fe N4 O12 |
| Formal charge: | 2 |
| Formula weight: | 828.642 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3,3',3'',3'''-[(7R,8S,12R,13S)-8,13-bis(carboxymethyl)-3,8,13,17-tetramethyl-7,8,12,13-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(2-)}iron(2+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC=1C=6[N+]3=C(C=1C)C=C8N5C(=CC7=[N+]4C(=Cc2c(c(c(n2[Fe]345)C=6)CCC(=O)O)C)C(CCC(=O)O)C7(C)CC(=O)O)C(CCC(=O)O)C8(C)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C40H46N4O12.Fe/c1-19-21(5-9-33(45)46)27-14-28-22(6-10-34(47)48)20(2)26(42-28)15-31-40(4,18-38(55)56)24(8-12-36(51)52)30(44-31)16-32-39(3,17-37(53)54)23(7-11-35(49)50)29(43-32)13-25(19)41-27;/h13-16,23-24H,5-12,17-18H2,1-4H3,(H8,41,42,43,44,45,46,47,48,49,50,51,52,53,54,55,56);/q;+4/p-2/t23-,24-,39-,40-;/m0./s1 |
| InChIKey | InChI | 1.03 | IWKGTOOPBQHBLV-XOLYYWOLSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe]56N7C(=CC8=[N+]5C(=Cc1n26)[C@H](CCC(O)=O)[C@]8(C)CC(O)=O)[C@H](CCC(O)=O)[C@](C)(CC(O)=O)C7=C4)CCC(O)=O |
| SMILES | CACTVS | 3.385 | Cc1c(CCC(O)=O)c2C=C3C(=C(C)C4=[N+]3[Fe]56N7C(=CC8=[N+]5C(=Cc1n26)[CH](CCC(O)=O)[C]8(C)CC(O)=O)[CH](CCC(O)=O)[C](C)(CC(O)=O)C7=C4)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1c2cc3[n+]4c(cc5n6c(cc7[n+]8c(cc(c1CCC(=O)O)n2[Fe]648)C(=C7C)CCC(=O)O)[C@@]([C@H]5CCC(=O)O)(C)CC(=O)O)[C@@]([C@H]3CCC(=O)O)(C)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1c2cc3[n+]4c(cc5n6c(cc7[n+]8c(cc(c1CCC(=O)O)n2[Fe]648)C(=C7C)CCC(=O)O)C(C5CCC(=O)O)(C)CC(=O)O)C(C3CCC(=O)O)(C)CC(=O)O |
