| Properties | Image |
|---|
| MNX_ID | MNXM1586905 |
 |
| reference | seedM:cpd03917 |
| formula | C55H76CoN15O11 |
| global charge | 0 |
| mol weight | 1182.24 |
| InChIKey | AXZSUSWNAXMBBB-NQYRMHKHSA-L |
| InChI | InChI=1S/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H14,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-2/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 |
| SMILES | CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(=O)O)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]3CCC([NH-])=O)C(C)(C)[C@@H]2CCC(=N)[O-].[CH2][C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Co+2] |
MNX internals
| InChI (mnx) | InChI=1/C45H66N10O8.C10H12N5O3.Co/c1-21-36-24(10-13-30(47)57)41(3,4)28(53-36)18-27-23(9-12-29(46)56)43(6,19-33(50)60)39(52-27)22(2)37-25(11-14-31(48)58)44(7,20-34(51)61)45(8,55-37)40-26(17-32(49)59)42(5,38(21)54-40)16-15-35(62)63;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h18,23-26,40,55H,9-17,19-20H2,1-8H3,(H2,46,56)(H2,47,57)(H2,48,58)(H2,49,59)(H2,50,60)(H2,51,61)(H,62,63);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/b27-18?,36-21?,37-22?;;/t23-,24-,25-,26+,40-,42-,43+,44+,45+;4-,6-,7-,10-;/m11./s1 |
 |
| SMILES (mnx) | [CH3:1][C:21]1=[C:36]2[C@@H:24]([CH2:10][CH2:13][C:30](=[NH:47])[OH:57])[C:41]([CH3:3])([CH3:4])[C:28](=[N:53]2)[CH:18]=[C:27]2[C@@H:23]([CH2:9][CH2:12][C:29]([NH2:46])=[O:56])[C@:43]([CH3:6])([CH2:19][C:33](=[NH:50])[OH:60])[C:39](=[N:52]2)[C:22]([CH3:2])=[C:37]2[C@@H:25]([CH2:11][CH2:14][C:31](=[NH:48])[OH:58])[C@:44]([CH3:7])([CH2:20][C:34](=[NH:51])[OH:61])[C@:45]([CH3:8])([C@H:40]3[C@H:26]([CH2:17][C:32](=[NH:49])[OH:59])[C@@:42]([CH3:5])([CH2:16][CH2:15][C:35](=[O:62])[OH:63])[C:38]1=[N:54]3)[NH:55]2.[Co+2:82].[H][C:64]([H])[C@:67]1([H])[C@@:69]([H])([O:79][H])[C@@:70]([H])([O:80][H])[C@:73]([H])([n:78]2[c:66]([H])[n:77][c:68]3[c:71]([N:74]([H])[H])[n:75][c:65]([H])[n:76][c:72]32)[O:81]1 |
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