| Properties | Image |
|---|
| MNX_ID | MNXM105616 |
 |
| reference | chebi:68129 |
| formula | C21H22O9 |
| global charge | 0 |
| mol weight | 418.398 |
| InChIKey | NHIDPRPJJPJNAB-PQMYGHKGSA-N |
| InChI | InChI=1S/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-13-8-5-11(6-9-13)4-7-12-2-1-3-14(23)16(12)20(27)28/h1-9,15,17-19,21-26H,10H2,(H,27,28)/b7-4+/t15-,17-,18+,19-,21-/m1/s1 |
| SMILES | O=C(O)C1=C(/C=C/C2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)C=CC=C1O |
MNX internals
| InChI (mnx) | InChI=1/C21H22O9/c22-10-15-17(24)18(25)19(26)21(30-15)29-13-8-5-11(6-9-13)4-7-12-2-1-3-14(23)16(12)20(27)28/h1-9,15,17-19,21-26H,10H2,(H,27,28)/b7-4+/t15-,17-,18+,19-,21-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][C:12](/[CH:7]=[CH:4]/[C:11]2=[CH:6][CH:9]=[C:13]([O:29][C@H:21]3[C@H:19]([OH:26])[C@@H:18]([OH:25])[C@H:17]([OH:24])[C@@H:15]([CH2:10][OH:22])[O:30]3)[CH:8]=[CH:5]2)=[C:16]([C:20](=[O:27])[OH:28])[C:14]([OH:23])=[CH:3]1 |
|