| Properties | Image |
|---|
| MNX_ID | MNXM1584830 |
 |
| reference | seedM:cpd12878 |
| formula | C63H90CoN13O14P |
| global charge | -1 |
| mol weight | 1343.397 |
| InChIKey | HCUOFRDSINPGBY-SDJZARFSSA-K |
| InChI | InChI=1S/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,35-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H16,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;;+2/p-3/b42-23-;;/t31-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../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+]5cn(c8cc(C)c(C)cc85)[Co-3]364(C)[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/C62H90N13O14P.CH3.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;;/h20-21,23,28,31,35-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H16,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H3;/q;-1;+4/b42-23?;;/t31-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../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:84])[C@H:53]([O:89][P:90](=[O:85])([OH:86])[O:88][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:80])[C@@H:56]4[C@@:62]5([CH3:11])[C@@:61]([CH3:10])([CH2:25][C:48]([NH2:68])=[O:82])[C@H:36]([CH2:14][CH2:17][C:45]([NH2:65])=[O:79])[C:51](=[N:74]5)[C:33]([CH3:5])=[C:55]5[C@@:60]([CH3:9])([CH2:24][C:47]([NH2:67])=[O:81])[C:34]([CH2:12][CH2:15][C:43]([NH2:63])=[O:77])=[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:78])[C:50](=[N:72]6)[C:32]([CH3:4])=[C:54]3[NH:73]4)[NH:71]5)=[O:83])[C@@H:41]([CH2:27][OH:76])[O:87]1)[cH:28][n-:70]2.[Co+4:92].[H][C-:91]([H])[H] |
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