| Properties | Image |
|---|
| MNX_ID | MNXM160815 |
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| reference | chebi:53733 |
| formula | C20H17N3O11S3 |
| global charge | -2 |
| mol weight | 571.567 |
| InChIKey | INOIOAWTVPHTCJ-GHVJWSGMSA-L |
| InChI | InChI=1S/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)/p-2/b23-22+ |
| SMILES | CC(=O)NC1=CC=C2C=C(S(=O)(=O)[O-])C(/N=N/C3=CC=C(S(=O)(=O)CCOS(=O)(=O)[O-])C=C3)=C(O)C2=C1 |
MNX internals
| InChI (mnx) | InChI=1/C20H19N3O11S3/c1-12(24)21-15-3-2-13-10-18(36(28,29)30)19(20(25)17(13)11-15)23-22-14-4-6-16(7-5-14)35(26,27)9-8-34-37(31,32)33/h2-7,10-11,25H,8-9H2,1H3,(H,21,24)(H,28,29,30)(H,31,32,33)/b23-22+ |
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| SMILES (mnx) | [CH3:1][C:12](=[N:21][C:15]1=[CH:11][C:17]2=[C:20]([OH:25])[C:19](/[N:23]=[N:22]/[C:14]3=[CH:5][CH:7]=[C:16]([S:35]([CH2:9][CH2:8][O:34][S:37]([OH:31])(=[O:32])=[O:33])(=[O:26])=[O:27])[CH:6]=[CH:4]3)=[C:18]([S:36]([OH:28])(=[O:29])=[O:30])[CH:10]=[C:13]2[CH:2]=[CH:3]1)[OH:24] |
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