UP2
Summary
| Name: | UROPORPHYRINOGEN III |
| Formula: | C40 H44 N4 O16 |
| Formal charge: | 0 |
| Formula weight: | 836.795 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrayl]tetrapropanoic acid |
| OpenEye OEToolkits | 1.7.0 | 3-[7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)Cc1c(c5nc1Cc2nc(c(c2CCC(=O)O)CC(=O)O)Cc3c(c(c(n3)Cc4c(c(c(n4)C5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.370 | OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O |
| SMILES | CACTVS | 3.370 | OC(=O)CCc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CC(O)=O)c(CCC(O)=O)c5CC(O)=O)c(CCC(O)=O)c4CC(O)=O)c(CC(O)=O)c3CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C1c2c(c(c([nH]2)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c1[nH]5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | C1c2c(c(c([nH]2)Cc3c(c(c([nH]3)Cc4c(c(c([nH]4)Cc5c(c(c1[nH]5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60) |
| InChIKey | InChI | 1.03 | HUHWZXWWOFSFKF-UHFFFAOYSA-N |
