| Properties | Image |
|---|
| MNX_ID | MNXM1104282 |
 |
| reference | keggC:C00992 |
| formula | C62H90CoN13O15P |
| global charge | 1 |
| mol weight | 1347.385 |
| InChIKey | YOZNUFWCRFCGIH-UVKKECPRSA-L |
| InChI | InChI=1S/C62H90N13O14P.Co.H2O/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;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/p-2/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 |
| SMILES | CC1=CC2=C(C=C1C)N([C@H]1O[C@H](CO)[C@@H](OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]3(C)/C4=C(\C)C5=N/C(=C\C6=N/C(=C(/C)C7=N[C@@](C)(C([C@@H]3CC(N)=O)N4[Co+]O)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]5CCC(N)=O)[C@H]1O)C=N2 |
MNX internals
| InChI (mnx) | InChI=1/C62H90N13O14P.Co.H2O/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;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+3;/t31-,34-,35-,36-,37+,41-,52-,53-,56?,57+,59-,60+,61+,62+;;/m1../s1 |
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| 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]([OH:85])(=[O:86])[O:88][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:80])[CH:56]4[C@@:62]5([CH3:11])[C@@:61]([CH3:10])([CH2:25][C:48](=[NH:68])[OH:82])[C@H:36]([CH2:14][CH2:17][C:45](=[NH:65])[OH:79])[C:51](=[C:33]([CH3:5])[C:55]6=[N:71][C:38](=[CH:23][C:42]7=[N:72][C:50](=[C:32]([CH3:4])[C:54]3=[N:73]4)[C@@H:35]([CH2:13][CH2:16][C:44](=[NH:64])[OH:78])[C:58]7([CH3:6])[CH3:7])[C@@H:34]([CH2:12][CH2:15][C:43](=[NH:63])[O-:77])[C@:60]6([CH3:9])[CH2:24][C:47](=[NH:67])[OH:81])[NH:74]5)[OH:83])[C@@H:41]([CH2:27][OH:76])[O:87]1)=[CH:28][NH:70]2.[Co+3:91].[OH2:92] |
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