| Properties | Image |
|---|
| MNX_ID | MNXM1583364 |
 |
| reference | seedM:cpd03920 |
| formula | C68H95CoN21O21P2 |
| global charge | -1 |
| mol weight | 1663.515 |
| InChIKey | IQTYKHRKNGVJEO-RRMAJTJESA-K |
| InChI | InChI=1S/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;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)=NC[C@@H](C)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H]([n+]6c[nH]c7c(O)nc(=N)[nH]c76)[C@H](O)[C@@H]1O)[C@H]5CC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[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/C58H86N16O18P2.C10H12N5O3.Co/c1-25(91-94(87,88)92-93(85,86)89-23-33-45(82)46(83)52(90-33)74-24-67-44-50(74)71-53(65)72-51(44)84)22-66-41(81)16-17-55(6)31(18-38(62)78)49-58(9)57(8,21-40(64)80)30(12-15-37(61)77)43(73-58)27(3)48-56(7,20-39(63)79)28(10-13-35(59)75)32(68-48)19-34-54(4,5)29(11-14-36(60)76)42(69-34)26(2)47(55)70-49;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-25,28-31,33,45-46,49,52,82-83H,10-18,20-23H2,1-9H3,(H19,59,60,61,62,63,64,65,66,68,69,70,71,72,73,75,76,77,78,79,80,81,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/t25-,28-,29-,30-,31+,33-,45-,46-,49-,52-,55-,56+,57+,58+;4-,6-,7-,10-;/m11./s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:25]([CH2:22][N:66]=[C:41]([CH2:16][CH2:17][C@:55]1([CH3:6])[C@@H:31]([CH2:18][C:38](=[NH:62])[O-:78])[C@@H:49]2[C@@:58]3([CH3:9])[C@@:57]([CH3:8])([CH2:21][C:40](=[NH:64])[OH:80])[C@H:30]([CH2:12][CH2:15][C:37](=[NH:61])[OH:77])[C:43](=[C:27]([CH3:3])[C:48]4=[N:68][C:32](=[CH:19][C:34]5=[N:69][C:42](=[C:26]([CH3:2])[C:47]1=[N:70]2)[C@@H:29]([CH2:11][CH2:14][C:36](=[NH:60])[OH:76])[C:54]5([CH3:4])[CH3:5])[C@@H:28]([CH2:10][CH2:13][C:35](=[NH:59])[OH:75])[C@:56]4([CH3:7])[CH2:20][C:39](=[NH:63])[OH:79])[NH:73]3)[OH:81])[O:91][P:94](=[O:87])([OH:88])[O:92][P:93](=[O:85])([OH:86])[O:89][CH2:23][C@@H:33]1[C@@H:45]([OH:82])[C@@H:46]([OH:83])[C@H:52]([n+:74]2[cH:24][nH:67][c:44]3[c:50]2[nH:71][c:53](=[NH:65])[n:72][c:51]3[OH:84])[O:90]1.[Co+2:113].[H][C:95]([H])[C@:98]1([H])[C@@:100]([H])([O:110][H])[C@@:101]([H])([O:111][H])[C@:104]([H])([n:109]2[c:97]([H])[n:108][c:99]3[c:102]([N:105]([H])[H])[n:106][c:96]([H])[n:107][c:103]32)[O:112]1 |
|