| Properties | Image |
|---|
| MNX_ID | MNXM1585192 |
 |
| reference | keggC:C16242 |
| formula | C45H52CoN4O16 |
| global charge | 0 |
| mol weight | 963.856 |
| InChIKey | FMPRUTAGAUSVOA-IBAGIMPYSA-L |
| InChI | InChI=1S/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24H,6-15,18-20H2,1-5H3,(H9,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-2/t21?,24-,41-,42+,43+,44+,45?;/m1./s1 |
| SMILES | CC1OC(=O)C[C@@]2(C)[C@H](CCC(=O)O)/C3=C/C4=NC(=C(CCC(=O)O)[C@]4(C)CC(=O)O)C[C@@]4(C)C(CC(=O)O)=C(CCC(=O)O)/C5=C/C6=NC(=C(CC(=O)O)[C@@]6(C)CCC(=O)O)C12N3[Co]N54 |
MNX internals
| InChI (mnx) | InChI=1/C45H54N4O16.Co/c1-21-45-40-26(15-37(60)61)41(2,13-12-35(56)57)30(47-40)16-27-22(6-9-32(50)51)25(14-36(58)59)44(5,48-27)18-29-23(7-10-33(52)53)42(3,19-38(62)63)31(46-29)17-28(49-45)24(8-11-34(54)55)43(45,4)20-39(64)65-21;/h16-17,21,24,48-49H,6-15,18-20H2,1-5H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/b27-16-,28-17-;/t21?,24-,41-,42+,43+,44+,45?;/m1./s1 |
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| SMILES (mnx) | [CH3:1][CH:21]1[C:45]23[C:40]4=[C:26]([CH2:15][C:37]([OH:60])=[O:61])[C@@:41]([CH3:2])([CH2:13][CH2:12][C:35]([OH:56])=[O:57])[C:30](=[N:47]4)/[CH:16]=[C:27]4/[C:22]([CH2:6][CH2:9][C:32]([OH:50])=[O:51])=[C:25]([CH2:14][C:36]([OH:58])=[O:59])[C@:44]([CH3:5])([CH2:18][C:29]5=[C:23]([CH2:7][CH2:10][C:33]([OH:52])=[O:53])[C@:42]([CH3:3])([CH2:19][C:38]([OH:62])=[O:63])[C:31](=[N:46]5)/[CH:17]=[C:28](/[C@@H:24]([CH2:8][CH2:11][C:34]([OH:54])=[O:55])[C@:43]2([CH3:4])[CH2:20][C:39](=[O:64])[O:65]1)[NH:49]3)[NH:48]4.[Co+2:66] |
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