| Properties | Image |
|---|
| MNX_ID | MNXM1583322 |
 |
| reference | keggC:C16244 |
| formula | C44H57CoN4O14 |
| global charge | 1 |
| mol weight | 924.887 |
| InChIKey | GPKQHTAVLDBECX-HDPLZVLRSA-M |
| InChI | InChI=1S/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39H,8-16,18-20H2,1-7H3,(H8,45,47,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-1/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/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=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/C44H58N4O14.Co/c1-21-37-23(8-11-30(49)50)22(2)43(6,48-37)18-28-24(9-12-31(51)52)41(4,19-35(59)60)29(45-28)17-27-25(10-13-32(53)54)42(5,20-36(61)62)44(7,47-27)39-26(16-34(57)58)40(3,38(21)46-39)15-14-33(55)56;/h17,21,25-26,39,47H,8-16,18-20H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q;+2/b27-17-;/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1 |
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| SMILES (mnx) | [CH3:1][CH:21]1[C:37]2=[N:48][C@@:43]([CH3:6])([CH2:18][C:28]3=[C:24]([CH2:9][CH2:12][C:31]([OH:51])=[O:52])[C@:41]([CH3:4])([CH2:19][C:35]([OH:59])=[O:60])[C:29](=[N:45]3)/[CH:17]=[C:27]3/[C@@H:25]([CH2:10][CH2:13][C:32]([OH:53])=[O:54])[C@:42]([CH3:5])([CH2:20][C:36]([OH:61])=[O:62])[C@:44]([CH3:7])([C@H:39]4[C@H:26]([CH2:16][C:34]([OH:57])=[O:58])[C@@:40]([CH3:3])([CH2:15][CH2:14][C:33]([OH:55])=[O:56])[C:38]1=[N:46]4)[NH:47]3)[C:22]([CH3:2])=[C:23]2[CH2:8][CH2:11][C:30]([OH:49])=[O:50].[Co+2:63] |
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