| Properties | Image |
|---|
| MNX_ID | MNXM11139 |
 |
| reference | seedM:cpd35904 |
| formula | C45H53CoN5O13 |
| global charge | -6 |
| mol weight | 930.874 |
| InChIKey | ALSVPXNBLWNJBN-NVMVLMIQSA-F |
| InChI | InChI=1S/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,24-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/p-8/b28-18-;/t24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 |
| SMILES | CC1=C2N3C(=C(CCC(=O)[O-])[C@]2(C)CC(N)=O)C=C2[N+]4=C(C(C)=C5N6[C@H]([C@H](CC(=O)[O-])[C@@]5(C)CCC(=O)[O-])[C@]5(C)[N+](=C1[C@@H](CCC(=O)[O-])[C@]5(C)CC(=O)[O-])[Co-2]364)[C@@H](CCC(=O)[O-])C2(C)C |
MNX internals
| InChI (mnx) | InChI=1/C45H61N5O13.Co/c1-21-36-24(10-13-31(54)55)41(3,4)28(48-36)18-27-23(9-12-30(52)53)43(6,19-29(46)51)39(47-27)22(2)37-25(11-14-32(56)57)44(7,20-35(62)63)45(8,50-37)40-26(17-34(60)61)42(5,38(21)49-40)16-15-33(58)59;/h18,24-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+2/b28-18-;/t24-,25-,26+,40-,42-,43+,44+,45+;/m1./s1 |
 |
| SMILES (mnx) | [CH3:1][C:21]1=[C:36]2[C@@H:24]([CH2:10][CH2:13][C:31](=[O:54])[OH:55])[C:41]([CH3:3])([CH3:4])/[C:28](=[CH:18]/[C:27]3=[C:23]([CH2:9][CH2:12][C:30](=[O:52])[OH:53])[C@:43]([CH3:6])([CH2:19][C:29]([NH-:46])=[O:51])[C:39](=[NH+:47]3)[C:22]([CH3:2])=[C:37]3[C@@H:25]([CH2:11][CH2:14][C:32](=[O:56])[OH:57])[C@:44]([CH3:7])([CH2:20][C:35](=[O:62])[OH:63])[C@:45]([CH3:8])([C@H:40]4[C@H:26]([CH2:17][C:34](=[O:60])[OH:61])[C@@:42]([CH3:5])([CH2:16][CH2:15][C:33](=[O:58])[OH:59])[C:38]1=[N:49]4)[NH:50]3)[NH:48]2.[Co+2:64] |
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