| Properties | Image |
|---|
| MNX_ID | MNXM1112430 |
 |
| reference | seedM:cpd35752 |
| formula | C26H19N3O11S2 |
| global charge | -2 |
| mol weight | 613.582 |
| InChIKey | BBRFYHLBEBOIAI-UHFFFAOYSA-L |
| InChI | InChI=1S/C26H21N3O11S2/c30-25-26(40-37-25,15-18-6-10-20(11-7-18)38-41(31,32)33)29-24-22(14-17-4-2-1-3-5-17)28-23(16-27-24)19-8-12-21(13-9-19)39-42(34,35)36/h1-13,16H,14-15H2,(H,27,29)(H,31,32,33)(H,34,35,36)/p-2 |
| SMILES | O=C1OOC1(CC1=CC=C(OS(=O)(=O)[O-])C=C1)NC1=NC=C(C2=CC=C(OS(=O)(=O)[O-])C=C2)N=C1CC1=CC=CC=C1 |
MNX internals
| InChI (mnx) | InChI=1/C26H21N3O11S2/c30-25-26(40-37-25,15-18-6-10-20(11-7-18)38-41(31,32)33)29-24-22(14-17-4-2-1-3-5-17)28-23(16-27-24)19-8-12-21(13-9-19)39-42(34,35)36/h1-13,16H,14-15H2,(H,27,29)(H,31,32,33)(H,34,35,36)/t26? |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:17]([CH2:14][C:22]2=[N:28][C:23]([C:19]3=[CH:9][CH:13]=[C:21]([O:39][S:42]([OH:34])(=[O:35])=[O:36])[CH:12]=[CH:8]3)=[CH:16][NH:27][C:24]2=[N:29][C:26]2([CH2:15][C:18]3=[CH:7][CH:11]=[C:20]([O:38][S:41]([OH:31])(=[O:32])=[O:33])[CH:10]=[CH:6]3)[C:25](=[O:30])[O:37][O:40]2)[CH:5]=[CH:3]1 |
|