| Properties | Image |
|---|
| MNX_ID | MNXM1586695 |
 |
| 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=C2N/C(=C\C3=C(CCC(=N)[O-])[C@](C)(CC(=N)[O-])C(=N3)C(C)=C3N[C@@](C)([C@@H]4N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]5c[nH]c6cc(C)c(C)cc65)O[C@@H]1COP(=O)(O)O)[C@H]4CC(=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/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/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][N:69]=[C:49]([CH2:18][CH2:19][C@:59]3([CH3:8])[C@@H:37]([CH2:22][C:46](=[NH:66])[OH:79])[C@@H:56]4[C@@:62]5([CH3:11])[C@@:61]([CH3:10])([CH2:25][C:48](=[NH:68])[O-:81])[C@H:36]([CH2:14][CH2:17][C:45](=[NH:65])[OH:78])[C:51](=[C:33]([CH3:5])[C:55]6=[N:71][C:38](=[C:34]([CH2:12][CH2:15][C:43](=[NH:63])[OH:76])[C@:60]6([CH3:9])[CH2:24][C:47](=[NH:67])[OH:80])/[CH:23]=[C:42]6/[C:58]([CH3:6])([CH3:7])[C@H:35]([CH2:13][CH2:16][C:44](=[NH:64])[OH:77])[C:50](=[C:32]([CH3:4])[C:54]3=[N:73]4)[NH:72]6)[NH:74]5)[OH:82])[C@@H:41]([CH2:27][O:89][P:93](=[O:84])([OH:85])[OH:86])[O:90]1)[cH:28][nH:70]2.[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 |
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