H01
概要
表記: | PROTOPORPHYRIN IX 2,4-DISULFONIC ACID |
別名: | 3,3'-(3,7,12,17-TETRAMETHYL-8,13-DISULFO-22,24-DIHYDROPORPHYRIN-2,18-DIYL)DIPROPANOIC ACID |
組成式: | C30 H32 N4 O10 S2 |
電荷: | 0 |
化学式量: | 672.726 Da |
分子種別: | NON-POLYMER |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 10.04 | 3,3'-(3,7,12,17-tetramethyl-8,13-disulfo-22,24-dihydroporphyrin-2,18-diyl)dipropanoic acid |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=S(=O)(O)C5=C(C=2NC5=Cc1c(c(c(n1)C=C4NC(=Cc3c(c(c(C=2)n3)S(=O)(=O)O)C)C(=C4CCC(=O)O)C)CCC(=O)O)C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC/1=C(CCC(O)=O)\C2=C\c3[nH]c(\C=C4/N\C(=C/c5[nH]c(\C=C/1N2)c(C)c5[S](O)(=O)=O)C(=C4[S](O)(=O)=O)C)c(C)c3CCC(O)=O |
SMILES | CACTVS | 3.341 | CC1=C(CCC(O)=O)C2=Cc3[nH]c(C=C4NC(=Cc5[nH]c(C=C1N2)c(C)c5[S](O)(=O)=O)C(=C4[S](O)(=O)=O)C)c(C)c3CCC(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c\2[nH]c(c1CCC(=O)O)\C=C/3\C(=C(/C(=C/c4c(c(c([nH]4)C=C5C(=C(/C(=C2)/N5)S(=O)(=O)O)C)S(=O)(=O)O)C)/N3)C)CCC(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c2[nH]c(c1CCC(=O)O)C=C3C(=C(C(=Cc4c(c(c([nH]4)C=C5C(=C(C(=C2)N5)S(=O)(=O)O)C)S(=O)(=O)O)C)N3)C)CCC(=O)O |
InChI | InChI | 1.03 | InChI=1S/C30H32N4O10S2/c1-13-17(5-7-27(35)36)23-12-24-18(6-8-28(37)38)14(2)20(32-24)10-25-30(46(42,43)44)16(4)22(34-25)11-26-29(45(39,40)41)15(3)21(33-26)9-19(13)31-23/h9-12,31-34H,5-8H2,1-4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/b19-9-,20-10-,21-9-,22-11-,23-12-,24-12-,25-10-,26-11- |
InChIKey | InChI | 1.03 | VFNOXNYLBHFZNR-IZAUZZAISA-N |