| Properties | Image |
|---|
| MNX_ID | MNXM38191 |
 |
| reference | seedM:cpd24099 |
| formula | C71H96CoN18O21P2 |
| global charge | -3 |
| mol weight | 1658.535 |
| InChIKey | IGSMFXNCTGBLEI-VCONLWLYSA-I |
| InChI | InChI=1S/C61H89N13O18P2.C10H12N5O3.Co/c1-29(91-94(86,87)92-52-40(27-89-93(83,84)85)90-56(51(52)82)74-28-69-38-21-32(88-10)11-15-39(38)74)26-68-48(81)19-20-58(6)36(22-45(65)78)55-61(9)60(8,25-47(67)80)35(14-18-44(64)77)50(73-61)31(3)54-59(7,24-46(66)79)33(12-16-42(62)75)37(70-54)23-41-57(4,5)34(13-17-43(63)76)49(71-41)30(2)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28-29,34-36,40,51-52,55-56,82H,12-14,16-20,22,24-27H2,1-10H3,(H18,62,63,64,65,66,67,68,70,71,72,73,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/p-5/b41-23-;;/t29-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59?,60+,61+;4-,6-,7-,10-;/m11./s1 |
| SMILES | COC1=CC=C2C(=C1)N1C=[N+]2[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]3(C)C4=C(C)C5=[N+]6C(=CC7=C(CCC(N)=O)[C@](C)(CC(N)=O)C8=C(C)C9=[N+]%10[C@@](C)([C@@H]([C@@H]3CC(N)=O)N4[Co-3]16%10(C[C@H]1O[C@@H](N3C=NC4=C(N)N=CN=C43)[C@H](O)[C@@H]1O)N78)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O)[C@H]2O |
MNX internals
| InChI (mnx) | InChI=1/C61H89N13O18P2.C10H12N5O3.Co/c1-29(91-94(86,87)92-52-40(27-89-93(83,84)85)90-56(51(52)82)74-28-69-38-21-32(88-10)11-15-39(38)74)26-68-48(81)19-20-58(6)36(22-45(65)78)55-61(9)60(8,25-47(67)80)35(14-18-44(64)77)50(73-61)31(3)54-59(7,24-46(66)79)33(12-16-42(62)75)37(70-54)23-41-57(4,5)34(13-17-43(63)76)49(71-41)30(2)53(58)72-55;1-4-6(16)7(17)10(18-4)15-3-14-5-8(11)12-2-13-9(5)15;/h11,15,21,23,28-29,34-36,40,51-52,55-56,82H,12-14,16-20,22,24-27H2,1-10H3,(H18,62,63,64,65,66,67,68,70,71,72,73,75,76,77,78,79,80,81,83,84,85,86,87);2-4,6-7,10,16-17H,1H2,(H2,11,12,13);/q;;+2/b41-23-;;/t29-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59?,60+,61+;4-,6-,7-,10-;/m11./s1 |
 |
| SMILES (mnx) | [CH2:95][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.[CH3:1][C@H:29]([CH2:26][N:68]=[C:48]([CH2:19][CH2:20][C@:58]1([CH3:6])[C@@H:36]([CH2:22][C:45](=[NH:65])[OH:78])[C@@H:55]2[C@@:61]3([CH3:9])[C@@:60]([CH3:8])([CH2:25][C:47](=[NH:67])[OH:80])[C@H:35]([CH2:14][CH2:18][C:44](=[NH:64])[OH:77])[C:50](=[C:31]([CH3:3])[C:54]4=[N:70][C:37](=[C:33]([CH2:12][CH2:16][C:42](=[NH:62])[O-:75])[C:59]4([CH3:7])[CH2:24][C:46](=[NH:66])[OH:79])/[CH:23]=[C:41]4/[C:57]([CH3:4])([CH3:5])[C@H:34]([CH2:13][CH2:17][C:43](=[NH:63])[OH:76])[C:49](=[C:30]([CH3:2])[C:53]1=[N:72]2)[NH:71]4)[NH:73]3)[OH:81])[O:91][P:94](=[O:86])([OH:87])[O:92][C@@H:52]1[C@@H:40]([CH2:27][O:89][P:93](=[O:83])([OH:84])[OH:85])[O:90][C@H:56]([N+:74]2=[CH:28][NH:69][C:38]3=[C:39]2[CH:15]=[CH:11][C:32]([O:88][CH3:10])=[CH:21]3)[C@@H:51]1[OH:82].[Co+2:113] |
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