| Properties | Image |
|---|
| MNX_ID | MNXM1586309 |
 |
| reference | seedM:cpd22240 |
| formula | C72H98CoN18O20P2 |
| global charge | -3 |
| mol weight | 1656.563 |
| InChIKey | POENGRDEHKJNIA-XKSJIVMPSA-I |
| InChI | InChI=1S/C62H91N13O17P2.C10H12N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,35-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H18,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-5/b42-23-;;/t31-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;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]5COP(=O)([O-])[O-])[n+]5cn(c8cc(C)c(C)cc85)[Co-3]364(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[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/C62H91N13O17P2.C10H13N5O3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(83)53(41(90-57)27-89-93(84,85)86)92-94(87,88)91-31(3)26-69-49(82)18-19-59(8)37(22-46(66)79)56-62(11)61(10,25-48(68)81)36(14-17-45(65)78)51(74-62)33(5)55-60(9,24-47(67)80)34(12-15-43(63)76)38(71-55)23-42-58(6,7)35(13-16-44(64)77)50(72-42)32(4)54(59)73-56;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h20-21,23,28,31,35-37,41,52-53,56-57,83H,12-19,22,24-27H2,1-11H3,(H18,63,64,65,66,67,68,69,71,72,73,74,76,77,78,79,80,81,82,84,85,86,87,88);2-4,6-7,10,16-17H,1H3,(H2,11,12,13);/q;;+4/b42-23?;;/t31-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;4-,6-,7-,10-;/m11./s1 |
 |
| SMILES (mnx) | [CH3:1][c:29]1[cH:20][c:39]2[c:40]([cH:21][c:30]1[CH3:2])[n+:75]([C@@H:57]1[C@H:52]([OH:83])[C@H:53]([O:92][P:94](=[O:87])([OH:88])[O:91][C@H:31]([CH3:3])[CH2:26][NH:69][C:49]([CH2:18][CH2:19][C@:59]3([CH3:8])[C@@H:37]([CH2:22][C:46]([NH2:66])=[O:79])[C@@H:56]4[C@@:62]5([CH3:11])[C@@:61]([CH3:10])([CH2:25][C:48]([NH2:68])=[O:81])[C@H:36]([CH2:14][CH2:17][C:45]([NH2:65])=[O:78])[C:51](=[N:74]5)[C:33]([CH3:5])=[C:55]5[C@@:60]([CH3:9])([CH2:24][C:47]([NH2:67])=[O:80])[C:34]([CH2:12][CH2:15][C:43]([NH2:63])=[O:76])=[C:38]([CH:23]=[C:42]6[C:58]([CH3:6])([CH3:7])[C@H:35]([CH2:13][CH2:16][C:44]([NH2:64])=[O:77])[C:50](=[N:72]6)[C:32]([CH3:4])=[C:54]3[NH:73]4)[NH:71]5)=[O:82])[C@@H:41]([CH2:27][O:89][P:93](=[O:84])([OH:85])[OH:86])[O:90]1)[cH:28][n-:70]2.[CH3:95][C@@H:98]1[C@@H:100]([OH:110])[C@@H:101]([OH:111])[C@H:104]([n:109]2[cH:97][n:108][c:99]3[c:102]([NH2:105])[n:106][cH:96][n:107][c:103]32)[O:112]1.[Co+4:113] |
|