| Properties | Image |
|---|
| MNX_ID | MNXM1108551 |
 |
| reference | metacycM:UROPORPHYRIN_I |
| formula | C40H28N4O16 |
| global charge | -8 |
| mol weight | 820.676 |
| InChIKey | ZRUDAKXKJCGVKT-JRHDEHKPSA-F |
| InChI | InChI=1S/C40H36N4O16/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/h13-16H,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)/p-8/b25-13-,26-14-,27-15-,28-16-,29-14-,30-13-,31-16-,32-15- |
| SMILES | O=C([O-])CCC1=C(CC(=O)[O-])C2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C(CCC(=O)[O-])=C4CC(=O)[O-])C(CCC(=O)[O-])=C3CC(=O)[O-])C(CCC(=O)[O-])=C1CC(=O)[O-] |
MNX internals
| InChI (mnx) | InChI=1/C40H36N4O16/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/h13-16H,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- |
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| SMILES (mnx) | [CH2:1]([CH2:5][C:33](=[O:45])[OH:46])[C:17]1=[C:21]([CH2:9][C:37](=[O:53])[OH:54])[C:29]2=[N:41]/[C:25]1=[CH:13]\[C:30]1=[N:42][C:27](=[CH:15][C:32]3=[N:44][C:28](=[CH:16][C:31]4=[N:43][C:26](=[CH:14]2)[C:19]([CH2:3][CH2:7][C:35](=[O:49])[OH:50])=[C:23]4[CH2:11][C:39](=[O:57])[OH:58])[C:20]([CH2:4][CH2:8][C:36](=[O:51])[OH:52])=[C:24]3[CH2:12][C:40](=[O:59])[OH:60])[C:18]([CH2:2][CH2:6][C:34](=[O:47])[OH:48])=[C:22]1[CH2:10][C:38](=[O:55])[OH:56] |
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