| Properties | Image |
|---|
| MNX_ID | MNXM13926 |
 |
| reference | chebi:81876 |
| formula | C21H18O9 |
| global charge | 0 |
| mol weight | 414.366 |
| InChIKey | ZBSRQGXAWDQXFX-VQDICGIKSA-N |
| InChI | InChI=1S/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16-,21-/m0/s1 |
| SMILES | COC(=O)[C@@H]1C2=CC3=C(C(=O)C4=C(O)C=CC(O)=C4C3=O)C(O)=C2[C@@H](O)C[C@]1(C)O |
MNX internals
| InChI (mnx) | InChI=1/C21H18O9/c1-21(29)6-11(24)12-7(16(21)20(28)30-2)5-8-13(18(12)26)19(27)15-10(23)4-3-9(22)14(15)17(8)25/h3-5,11,16,22-24,26,29H,6H2,1-2H3/t11-,16-,21-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@:21]1([OH:29])[CH2:6][C@H:11]([OH:24])[C:12]2=[C:18]([OH:26])[C:13]3=[C:8]([CH:5]=[C:7]2[C@H:16]1[C:20](=[O:28])[O:30][CH3:2])[C:17](=[O:25])[C:14]1=[C:9]([OH:22])[CH:3]=[CH:4][C:10]([OH:23])=[C:15]1[C:19]3=[O:27] |
|