| Properties | Image |
|---|
| MNX_ID | MNXM108417 |
 |
| reference | keggC:C20349 |
| formula | C18H9NNa2O8S2 |
| global charge | 0 |
| mol weight | 477.383 |
| InChIKey | FZUOVNMHEAPVBW-UHFFFAOYSA-L |
| InChI | InChI=1S/C18H11NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8,15H,(H,22,23,24)(H,25,26,27);;/q;2*+1/p-2 |
| SMILES | O=C1C2=C(C=CC=C2)C(=O)C1C1=NC2=C(S(=O)(=O)[O-])C=C(S(=O)(=O)[O-])C=C2C=C1.[Na+].[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C18H11NO8S2.2Na/c20-17-11-3-1-2-4-12(11)18(21)15(17)13-6-5-9-7-10(28(22,23)24)8-14(16(9)19-13)29(25,26)27;;/h1-8,15H,(H,22,23,24)(H,25,26,27);;/q;2*+1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:12]2[C:11](=[CH:3]1)[C:17](=[O:20])[CH:15]([C:13]1=[N:19][C:16]3=[C:14]([S:29]([OH:25])(=[O:26])=[O:27])[CH:8]=[C:10]([S:28]([OH:22])(=[O:23])=[O:24])[CH:7]=[C:9]3[CH:5]=[CH:6]1)[C:18]2=[O:21].[Na+:30].[Na+:31] |
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