| Properties | Image |
|---|
| MNX_ID | MNXM160653 |
 |
| reference | seedM:cpd33274 |
| formula | C68H94CoN21O17P |
| global charge | -1 |
| mol weight | 1567.537 |
| InChIKey | WYQCSJNVCAFELR-HQGAMBDASA-K |
| InChI | InChI=1S/C58H85N16O14P.C10H12N5O3.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-26,30-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H18,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-3/b35-19-;;/t26-,30-,31-,32+,34-,46-,47-,50-,53+,55+,56+,57+,58+;4-,6-,7-,10-;/m11./s1 |
| SMILES | CC1=C2N3C(=C(CCC(N)=O)[C@]2(C)CC(N)=O)C=C2[N+]4=C(C(C)=C5N6[C@@H]7[C@H](CC(N)=O)[C@]5(C)CCC(=O)NC[C@@H](C)OP(=O)([O-])O[C@H]5[C@@H](O)[C@H](O[C@@H]5CO)[N+]5=CN(C8=NC=NC(N)=C85)[Co-3]364(C[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](O)[C@@H]3O)[N+]3=C1[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]73C)[C@@H](CCC(N)=O)C2(C)C |
MNX internals
| InChI (mnx) | InChI=1/C58H85N16O14P.C10H12N5O3.Co/c1-26(87-89(84,85)88-47-34(23-75)86-53(46(47)83)74-25-69-52-45(74)51(65)67-24-68-52)22-66-42(82)16-17-55(6)32(18-39(62)79)50-58(9)57(8,21-41(64)81)31(12-15-38(61)78)44(73-58)28(3)49-56(7,20-40(63)80)29(10-13-36(59)76)33(70-49)19-35-54(4,5)30(11-14-37(60)77)43(71-35)27(2)48(55)72-50;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h19,24-26,30-32,34,46-47,50,53,75,83H,10-18,20-23H2,1-9H3,(H18,59,60,61,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/b35-19-;;/t26-,30-,31-,32+,34-,46-,47-,50-,53+,55+,56+,57+,58+;4-,6-,7-,10-;/m11./s1 |
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| SMILES (mnx) | [CH2:90][C@@H:93]1[C@@H:95]([OH:105])[C@@H:96]([OH:106])[C@H:99]([N:104]2[CH:92]=[N:103][C:94]3=[C:97]([NH2:100])[N:101]=[CH:91][N:102]=[C:98]32)[O:107]1.[CH3:1][C@H:26]([CH2:22][N:66]=[C:42]([CH2:16][CH2:17][C@@:55]1([CH3:6])[C@@H:32]([CH2:18][C:39](=[NH:62])[OH:79])[C@@H:50]2[C@@:58]3([CH3:9])[C@@:57]([CH3:8])([CH2:21][C:41](=[NH:64])[OH:81])[C@H:31]([CH2:12][CH2:15][C:38](=[NH:61])[OH:78])[C:44](=[C:28]([CH3:3])[C:49]4=[N:70][C:33](=[C:29]([CH2:10][CH2:13][C:36](=[NH:59])[O-:76])[C@:56]4([CH3:7])[CH2:20][C:40](=[NH:63])[OH:80])/[CH:19]=[C:35]4/[C:54]([CH3:4])([CH3:5])[C@H:30]([CH2:11][CH2:14][C:37](=[NH:60])[OH:77])[C:43](=[C:27]([CH3:2])[C:48]1=[N:72]2)[NH:71]4)[NH:73]3)[OH:82])[O:87][P:89]([OH:84])(=[O:85])[O:88][C@@H:47]1[C@@H:34]([CH2:23][OH:75])[O:86][C@H:53]([N+:74]2=[CH:25][NH:69][C:52]3=[N:68][CH:24]=[N:67][C:51]([NH2:65])=[C:45]32)[C@@H:46]1[OH:83].[Co+2:108] |
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