| Properties | Image |
|---|
| MNX_ID | MNXM38852 |
 |
| reference | lipidmapsM:LMPK12111255 |
| formula | C16H12O13S2 |
| global charge | 0 |
| mol weight | 476.393 |
| InChIKey | SSIWKQVIFLSBDM-UHFFFAOYSA-N |
| InChI | InChI=1S/C16H12O13S2/c1-26-16-9(18)6-13-14(15(16)19)8(17)5-11(27-13)7-2-3-10(28-30(20,21)22)12(4-7)29-31(23,24)25/h2-6,18-19H,1H3,(H,20,21,22)(H,23,24,25) |
| SMILES | COC1=C(O)C2=C(C=C1O)OC(C1=CC(OS(=O)(=O)O)=C(OS(=O)(=O)O)C=C1)=CC2=O |
MNX internals
| InChI (mnx) | InChI=1/C16H12O13S2/c1-26-16-9(18)6-13-14(15(16)19)8(17)5-11(27-13)7-2-3-10(28-30(20,21)22)12(4-7)29-31(23,24)25/h2-6,18-19H,1H3,(H,20,21,22)(H,23,24,25) |
 |
| SMILES (mnx) | [CH3:1][O:26][C:16]1=[C:15]([OH:19])[C:14]2=[C:13]([CH:6]=[C:9]1[OH:18])[O:27][C:11]([C:7]1=[CH:4][C:12]([O:29][S:31]([OH:23])(=[O:24])=[O:25])=[C:10]([O:28][S:30]([OH:20])(=[O:21])=[O:22])[CH:3]=[CH:2]1)=[CH:5][C:8]2=[O:17] |
|