| Properties | Image |
|---|
| MNX_ID | MNXM47444 |
 |
| reference | chebi:70791 |
| formula | C44H50CoN4O14 |
| global charge | -6 |
| mol weight | 917.831 |
| InChIKey | GPKQHTAVLDBECX-HDPLZVLRSA-F |
| 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-8/t21?,25-,26+,39-,40-,41+,42+,43+,44+;/m1./s1 |
| SMILES | CC1=C(CCC(=O)[O-])C2=[N+]3[C@@]1(C)CC1=C(CCC(=O)[O-])[C@](C)(CC(=O)[O-])C4=[N+]1[Co-2]31N3C(=C4)[C@@H](CCC(=O)[O-])[C@](C)(CC(=O)[O-])[C@]3(C)[C@H]3[C@H](CC(=O)[O-])[C@@](C)(CCC(=O)[O-])C(=[N+]31)C2C |
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;/h17,21,25-26,39H,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/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](=[O:51])[OH:52])[C@:41]([CH3:4])([CH2:19][C:35](=[O:59])[OH:60])[C:29](=[NH+:45]3)[CH:17]=[C:27]3[C@@H:25]([CH2:10][CH2:13][C:32](=[O:53])[OH:54])[C@:42]([CH3:5])([CH2:20][C:36](=[O:61])[OH:62])[C@:44]([CH3:7])([C@H:39]4[C@H:26]([CH2:16][C:34](=[O:57])[OH:58])[C@@:40]([CH3:3])([CH2:15][CH2:14][C:33](=[O:55])[OH:56])[C:38]1=[N:46]4)[N-:47]3)[C:22]([CH3:2])=[C:23]2[CH2:8][CH2:11][C:30](=[O:49])[OH:50].[Co+2:63] |
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