| Properties | Image |
|---|
| MNX_ID | MNXM39308 |
 |
| reference | lipidmapsM:LMPK12110974 |
| formula | C22H22O9 |
| global charge | 0 |
| mol weight | 430.409 |
| InChIKey | KIWXLHWYSZKGIL-GMXZXDKESA-N |
| InChI | InChI=1S/C22H22O9/c1-9-18(26)19(27)20(28)22(30-9)17-15(29-2)8-13(25)16-12(24)7-14(31-21(16)17)10-3-5-11(23)6-4-10/h3-9,18-20,22-23,25-28H,1-2H3/t9-,18-,19+,20+,22-/m0/s1 |
| SMILES | COC1=C([C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C2=C(C(=O)C=C(C3=CC=C(O)C=C3)O2)C(O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C22H22O9/c1-9-18(26)19(27)20(28)22(30-9)17-15(29-2)8-13(25)16-12(24)7-14(31-21(16)17)10-3-5-11(23)6-4-10/h3-9,18-20,22-23,25-28H,1-2H3/t9-,18-,19+,20+,22-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:9]1[C@H:18]([OH:26])[C@@H:19]([OH:27])[C@@H:20]([OH:28])[C@H:22]([C:17]2=[C:21]3[C:16](=[C:13]([OH:25])[CH:8]=[C:15]2[O:29][CH3:2])[C:12](=[O:24])[CH:7]=[C:14]([C:10]2=[CH:4][CH:6]=[C:11]([OH:23])[CH:5]=[CH:3]2)[O:31]3)[O:30]1 |
|