| Properties | Image |
|---|
| MNX_ID | MNXM42386 |
 |
| reference | lipidmapsM:LMPK12110342 |
| formula | C21H20O9 |
| global charge | 0 |
| mol weight | 416.382 |
| InChIKey | DCURCHSUQXPCGS-NNTGZONMSA-N |
| InChI | InChI=1S/C21H20O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-6-13(23)17-14(24)8-15(30-16(17)7-12)10-2-4-11(22)5-3-10/h2-9,18-23,25-27H,1H3/t9-,18-,19+,20+,21-/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](OC2=CC3=C(C(=O)C=C(C4=CC=C(O)C=C4)O3)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C21H20O9/c1-9-18(25)19(26)20(27)21(28-9)29-12-6-13(23)17-14(24)8-15(30-16(17)7-12)10-2-4-11(22)5-3-10/h2-9,18-23,25-27H,1H3/t9-,18-,19+,20+,21-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:9]1[C@H:18]([OH:25])[C@@H:19]([OH:26])[C@@H:20]([OH:27])[C@H:21]([O:29][C:12]2=[CH:6][C:13]([OH:23])=[C:17]3[C:14](=[O:24])[CH:8]=[C:15]([C:10]4=[CH:3][CH:5]=[C:11]([OH:22])[CH:4]=[CH:2]4)[O:30][C:16]3=[CH:7]2)[O:28]1 |
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