| Properties | Image |
|---|
| MNX_ID | MNXM26784 |
 |
| reference | lipidmapsM:LMPK12110007 |
| formula | C21H20O9 |
| global charge | 0 |
| mol weight | 416.382 |
| InChIKey | XKKIRVNUMZENAQ-YMQHIKHWSA-N |
| InChI | InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-10-5-6-12-14(24)8-16(29-15(12)7-10)11-3-1-2-4-13(11)23/h1-8,17-23,25-27H,9H2/t17-,18-,19+,20-,21-/m1/s1 |
| SMILES | O=C1C=C(C2=C(O)C=CC=C2)OC2=C1C=CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C2 |
MNX internals
| InChI (mnx) | InChI=1/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-10-5-6-12-14(24)8-16(29-15(12)7-10)11-3-1-2-4-13(11)23/h1-8,17-23,25-27H,9H2/t17-,18-,19+,20-,21-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][CH:4]=[C:13]([OH:23])[C:11]([C:16]2=[CH:8][C:14](=[O:24])[C:12]3=[C:15]([CH:7]=[C:10]([O:28][C@H:21]4[C@H:20]([OH:27])[C@@H:19]([OH:26])[C@H:18]([OH:25])[C@@H:17]([CH2:9][OH:22])[O:30]4)[CH:5]=[CH:6]3)[O:29]2)=[CH:3]1 |
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