UPI
Summary
| Name: | 3-[(1Z,9Z)-3,8,13,18-tetrakis(2-hydroxy-2-oxoethyl)-7,12,17-tris(3-hydroxy-3-oxopropyl)-21,23-dihydroporphyrin-2-yl]propanoic acid |
| Synonyms: | uroporphyrin I |
| Formula: | C40 H38 N4 O16 |
| Formal charge: | 0 |
| Formula weight: | 830.747 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[(1~{Z},9~{Z})-3,8,13,18-tetrakis(2-hydroxy-2-oxoethyl)-7,12,17-tris(3-hydroxy-3-oxopropyl)-21,23-dihydroporphyrin-2-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-26-19(3-7-35(49)50)23(11-39(57)58)31(43-26)16-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)15-27-18(2-6-34(47)48)22(10-38(55)56)30(42-27)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- |
| InChIKey | InChI | 1.06 | DAFUFNRZWDWXJP-JRHDEHKPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c1CC(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CCc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(CC(O)=O)c5CCC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1\c2c(c(c([nH]2)cc3nc(/cc\4/c(c(c([nH]4)cc5n/c1/C(=C5CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1c2c(c(c([nH]2)cc3nc(cc4c(c(c([nH]4)cc5nc1C(=C5CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O |
