| Properties | Image |
|---|
| MNX_ID | MNXM152590 |
 |
| reference | chebi:87468 |
| formula | C38H25N6Na3O13S3 |
| global charge | 0 |
| mol weight | 938.818 |
| InChIKey | ARFFDLGGWDRGGT-UHFFFAOYSA-K |
| InChI | InChI=1S/C38H28N6O13S3.3Na/c1-57-28-4-2-3-26(19-28)41-43-34-32(59(51,52)53)17-22-14-24(8-11-30(22)36(34)45)39-38(47)40-25-9-12-31-23(15-25)18-33(60(54,55)56)35(37(31)46)44-42-27-7-5-21-16-29(58(48,49)50)10-6-20(21)13-27;;;/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/p-3 |
| SMILES | COC1=CC(N=NC2=C(O)C3=C(C=C(NC(=O)NC4=CC5=C(C=C4)C(O)=C(N=NC4=CC=C6C=C(S(=O)(=O)[O-])C=CC6=C4)C(S(=O)(=O)[O-])=C5)C=C3)C=C2S(=O)(=O)[O-])=CC=C1.[Na+].[Na+].[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C38H28N6O13S3.3Na/c1-57-28-4-2-3-26(19-28)41-43-34-32(59(51,52)53)17-22-14-24(8-11-30(22)36(34)45)39-38(47)40-25-9-12-31-23(15-25)18-33(60(54,55)56)35(37(31)46)44-42-27-7-5-21-16-29(58(48,49)50)10-6-20(21)13-27;;;/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;/q;3*+1/b43-41?,44-42?;;; |
 |
| SMILES (mnx) | [CH3:1][O:57][C:28]1=[CH:4][CH:2]=[CH:3][C:26]([N:41]=[N:43][C:34]2=[C:36]([OH:45])[C:30]3=[C:22]([CH:14]=[C:24]([NH:39][C:38]([NH:40][C:25]4=[CH:15][C:23]5=[C:31]([CH:12]=[CH:9]4)[C:37]([OH:46])=[C:35]([N:44]=[N:42][C:27]4=[CH:13][C:20]6=[CH:6][CH:10]=[C:29]([S:58](=[O:48])([OH:49])=[O:50])[CH:16]=[C:21]6[CH:5]=[CH:7]4)[C:33]([S:60]([OH:54])(=[O:55])=[O:56])=[CH:18]5)=[O:47])[CH:8]=[CH:11]3)[CH:17]=[C:32]2[S:59]([OH:51])(=[O:52])=[O:53])=[CH:19]1.[Na+:61].[Na+:62].[Na+:63] |
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