| Properties | Image |
|---|
| MNX_ID | MNXM1584965 |
 |
| reference | keggC:C16243 |
| formula | C43H50CoN4O16 |
| global charge | 0 |
| mol weight | 937.818 |
| InChIKey | XHLLHKIBBMZXKO-NXQAVURYSA-L |
| InChI | InChI=1S/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24H,5-14,17-19H2,1-4H3,(H10,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/b39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1 |
| SMILES | C[C@@]1(CC(=O)O)C2=NC(=C1CCC(=O)O)C[C@@]1(C)C(CC(=O)O)=C(CCC(=O)O)/C3=C/C4=N/C(=C5\N([Co]N31)/C(=C\2)[C@@H](CCC(=O)O)[C@]5(C)CC(=O)O)[C@H](CC(=O)O)[C@@]4(C)CCC(=O)O |
MNX internals
| InChI (mnx) | InChI=1/C43H52N4O16.Co/c1-40(12-11-33(54)55)24(14-35(58)59)38-39-42(3,19-37(62)63)21(6-9-31(50)51)26(45-39)16-29-41(2,18-36(60)61)22(7-10-32(52)53)27(44-29)17-43(4)23(13-34(56)57)20(5-8-30(48)49)25(47-43)15-28(40)46-38;/h15-16,21,24,45,47H,5-14,17-19H2,1-4H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/b25-15-,26-16-,39-38-;/t21-,24+,40-,41+,42+,43+;/m1./s1 |
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| SMILES (mnx) | [CH3:1][C@@:40]1([CH2:12][CH2:11][C:33]([OH:54])=[O:55])[C@@H:24]([CH2:14][C:35]([OH:58])=[O:59])/[C:38]2=[C:39]3\[C@@:42]([CH3:3])([CH2:19][C:37]([OH:62])=[O:63])[C@H:21]([CH2:6][CH2:9][C:31]([OH:50])=[O:51])/[C:26](=[CH:16]/[C:29]4=[N:44][C:27](=[C:22]([CH2:7][CH2:10][C:32]([OH:52])=[O:53])[C@:41]4([CH3:2])[CH2:18][C:36]([OH:60])=[O:61])[CH2:17][C@@:43]4([CH3:4])[C:23]([CH2:13][C:34]([OH:56])=[O:57])=[C:20]([CH2:5][CH2:8][C:30]([OH:48])=[O:49])/[C:25](=[CH:15]/[C:28]1=[N:46]2)[NH:47]4)[NH:45]3.[Co+2:64] |
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