| Properties | Image |
|---|
| MNX_ID | MNXM1583435 |
 |
| reference | keggC:C11545 |
| formula | C45H59CoN4O14 |
| global charge | 1 |
| mol weight | 938.914 |
| InChIKey | DPVDDBUQBNNVPO-WTEINHRPSA-M |
| InChI | InChI=1S/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40H,9-20H2,1-8H3,(H8,46,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-1/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 |
| SMILES | CC1=C(CCC(=O)O)C2=N[C@@]1(C)CC1=C(CCC(=O)O)[C@](C)(CC(=O)O)C(=N1)/C(C)=C1/[C@@H](CCC(=O)O)[C@](C)(CC(=O)O)[C@](C)([C@@H]3N=C(C2C)[C@](C)(CCC(=O)O)[C@H]3CC(=O)O)N1[Co+] |
MNX internals
| InChI (mnx) | InChI=1/C45H60N4O14.Co/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57;/h21,26-27,40,49H,9-20H2,1-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63);/q;+2/b37-22-;/t21?,26-,27+,40-,41-,42+,43+,44+,45+;/m1./s1 |
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| SMILES (mnx) | [CH3:1][CH:21]1[C:36]2=[N:48][C@@:44]([CH3:7])([CH2:18][C:28]3=[C:25]([CH2:10][CH2:13][C:30]([OH:52])=[O:53])[C@:42]([CH3:5])([CH2:19][C:34]([OH:60])=[O:61])[C:39](=[N:46]3)/[C:22]([CH3:2])=[C:37]3/[C@@H:26]([CH2:11][CH2:14][C:31]([OH:54])=[O:55])[C@:43]([CH3:6])([CH2:20][C:35]([OH:62])=[O:63])[C@:45]([CH3:8])([C@H:40]4[C@H:27]([CH2:17][C:33]([OH:58])=[O:59])[C@@:41]([CH3:4])([CH2:16][CH2:15][C:32]([OH:56])=[O:57])[C:38]1=[N:47]4)[NH:49]3)[C:23]([CH3:3])=[C:24]2[CH2:9][CH2:12][C:29]([OH:50])=[O:51].[Co+2:64] |
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