| Properties | Image |
|---|
| MNX_ID | MNXM1584711 |
 |
| 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:2]1=[C:3]2[CH2:4][C:5](=[C:6]([CH2:7][CH2:8][C:9]([CH3:10])=[CH2:11])[C@:12]2([CH3:13])[CH2:14][C:15]([CH3:16])=[CH2:17])[CH:18]=[C:19]2[CH:20]=[C:21]([C:22]([CH3:23])=[C:24]3[CH2:25][C@@H:26]([C@H:27]([CH2:28][C:29]([CH3:30])=[CH2:31])[C@@:32]3([CH3:33])[CH2:34][CH2:35][C:36](=[CH2:37])[CH2:38][CH2:39][C@H:40]([CH3:41])[CH2:42][C:43](=[CH2:44])([CH3:45])[CH2:46][C@H:47]3[C@@H:48]([CH3:49])[C@@H:50]([C:59]4=[CH:60][CH2:61][C:62]5=[N:63][N:64]([NH2:65])=[N:66]([NH2:67])[N:68]=[N:69]45)[CH2:51][C@@H:52]3[CH2:53][CH2:54][C:55](=[CH2:56])([CH3:57])[CH3:58])[O@:84]3([OH:85])[N-:70]=[N:71]1[N:72]([NH:73][NH:74][N+:75]([OH:76])=[O:77])[O@:78]3([OH:79])[O:80][O:81]([OH:82])=[O:83])[O:86]([O:87][O:88][O:89]([OH:90])=[O:91])[O:92]2([PH2:93])[PH2:94].[CH3:95][C@@H:96]1[CH2:97][C@H:98]([CH:99]2[CH:100]=[CH:101][C:102]3=[C:103]([CH3:104])[N:105]=[N:106][N:107]=[N:108]23)[N:109]([OH:110])[O:111]1[OH:112].[Co+4:113] |
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