| Properties | Image |
|---|
| MNX_ID | MNXM1129084 |
 |
| reference | chebi:169736 |
| formula | C20H19ClO11 |
| global charge | 0 |
| mol weight | 470.814 |
| InChIKey | BQQCUFJAUJKCKH-GOWHUIJJSA-N |
| InChI | InChI=1S/C20H18O11.ClH/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7;/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26);1H/t13-,17-,18+,20-;/m0./s1 |
| SMILES | OC1=CC2=C(C=C(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)C(C3=CC(O)=C(O)C(O)=C3)=[O+]2)C(O)=C1.[Cl-] |
MNX internals
| InChI (mnx) | InChI=1/C20H18O11.ClH/c21-8-3-10(22)9-5-15(31-20-18(28)17(27)13(25)6-29-20)19(30-14(9)4-8)7-1-11(23)16(26)12(24)2-7;/h1-5,13,17-18,20,25,27-28H,6H2,(H4-,21,22,23,24,26);1H/t13-,17-,18+,20-;/m0./s1 |
 |
| SMILES (mnx) | [CH:1]1=[C:7]([C:19]2=[O+:30][C:14]3=[CH:4][C:8]([OH:21])=[CH:3][C:10]([OH:22])=[C:9]3[CH:5]=[C:15]2[O:31][C@H:20]2[C@H:18]([OH:28])[C@@H:17]([OH:27])[C@@H:13]([OH:25])[CH2:6][O:29]2)[CH:2]=[C:12]([OH:24])[C:16]([O-:26])=[C:11]1[OH:23].[ClH:32] |
|