| Properties | Image |
|---|
| MNX_ID | MNXM120389 |
 |
| reference | chebi:3514 |
| formula | C36H46N16Na4O21S6 |
| global charge | 0 |
| mol weight | 1323.217 |
| InChIKey | PMRZKYOXTPBIQF-MAODNAKNSA-J |
| InChI | InChI=1S/2C18H18N8O7S3.4Na.7H2O/c2*1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;;;;;;;;;;/h2*5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32);;;;;7*1H2/q;;4*+1;;;;;;;/p-4/b2*24-8-;;;;;;;;;;;/t2*9-,15-;;;;;;;;;;;/m11.........../s1 |
| SMILES | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSC3=NC(=O)C(=O)[N-]N3C)CS[C@H]12)C1=CSC(N)=N1.CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSC3=NC(=O)C(=O)[N-]N3C)CS[C@H]12)C1=CSC(N)=N1.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+] |
MNX internals
| InChI (mnx) | InChI=1/2C18H18N8O7S3.4Na.7H2O/c2*1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7;;;;;;;;;;;/h2*5,9,15H,3-4H2,1-2H3,(H5,19,20,21,23,27,29,31,32);;;;;7*1H2/q;;4*+1;;;;;;;/b2*24-8-;;;;;;;;;;;/t2*9-,15-;;;;;;;;;;;/m11.........../s1 |
 |
| SMILES (mnx) | [CH3:1][N+:25]1=[C:18]([S:36][CH2:4][C:6]2=[C:10]([C:16](=[O:31])[OH:32])[N:26]3[C:14](=[O:30])[C@@H:9](/[N:21]=[C:11]([C:8](/[C:7]4=[CH:5][S:35][C:17](=[NH:19])[NH:20]4)=[N:24]\[O:33][CH3:2])\[O-:27])[C@H:15]3[S:34][CH2:3]2)[NH:22][C:12](=[O:28])[C:13]([O-:29])=[N:23]1.[CH3:37][N+:61]1=[C:54]([S:72][CH2:40][C:42]2=[C:46]([C:52](=[O:67])[OH:68])[N:62]3[C:50](=[O:66])[C@@H:45](/[N:57]=[C:47]([C:44](/[C:43]4=[CH:41][S:71][C:53](=[NH:55])[NH:56]4)=[N:60]\[O:69][CH3:38])\[OH:63])[C@H:51]3[S:70][CH2:39]2)[NH:58][C:48](=[O:64])[C:49]([OH:65])=[N:59]1.[Na+:73].[Na+:74].[Na+:75].[Na+:76].[OH2:77].[OH2:78].[OH2:79].[OH2:80].[OH2:81].[OH2:82].[OH2:83] |
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