| Properties | Image |
|---|
| MNX_ID | MNXM161198 |
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| reference | keggD:D01612 |
| formula | C18H15NNa2O9S2 |
| global charge | 0 |
| mol weight | 499.43 |
| InChIKey | FHYUVJHZGPGDSP-UHFFFAOYSA-L |
| InChI | InChI=1S/C18H15NO8S2.2Na.H2O/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;;1H2/q;2*+1;/p-2 |
| SMILES | O.O=S(=O)([O-])OC1=CC=C(C(C2=CC=C(OS(=O)(=O)[O-])C=C2)C2=CC=CC=N2)C=C1.[Na+].[Na+] |
MNX internals
| InChI (mnx) | InChI=1/C18H15NO8S2.2Na.H2O/c20-28(21,22)26-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(11-7-14)27-29(23,24)25;;;/h1-12,18H,(H,20,21,22)(H,23,24,25);;;1H2/q;2*+1; |
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| SMILES (mnx) | [CH:1]1=[CH:2][CH:12]=[N:19][C:17]([CH:18]([C:13]2=[CH:5][CH:9]=[C:15]([O:26][S:28]([OH:20])(=[O:21])=[O:22])[CH:8]=[CH:4]2)[C:14]2=[CH:7][CH:11]=[C:16]([O:27][S:29]([OH:23])(=[O:24])=[O:25])[CH:10]=[CH:6]2)=[CH:3]1.[Na+:30].[Na+:31].[OH2:32] |
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