| Properties | Image |
|---|
| MNX_ID | MNXM39385 |
 |
| reference | lipidmapsM:LMPK12111380 |
| formula | C22H22O12 |
| global charge | 0 |
| mol weight | 478.406 |
| InChIKey | NNISLAFAXFMPCJ-IWLDQSELSA-N |
| InChI | InChI=1S/C22H22O12/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-11(26)6-14(18(28)21(16)32-12)33-22-20(30)19(29)17(27)15(7-23)34-22/h2-6,15,17,19-20,22-24,26-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1 |
| SMILES | COC1=C(O)C=CC(C2=CC(=O)C3=C(O2)C(O)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C3O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C22H22O12/c1-31-13-4-8(2-3-9(13)24)12-5-10(25)16-11(26)6-14(18(28)21(16)32-12)33-22-20(30)19(29)17(27)15(7-23)34-22/h2-6,15,17,19-20,22-24,26-30H,7H2,1H3/t15-,17-,19+,20-,22-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:31][C:13]1=[C:9]([OH:24])[CH:3]=[CH:2][C:8]([C:12]2=[CH:5][C:10](=[O:25])[C:16]3=[C:11]([OH:26])[CH:6]=[C:14]([O:33][C@H:22]4[C@H:20]([OH:30])[C@@H:19]([OH:29])[C@H:17]([OH:27])[C@@H:15]([CH2:7][OH:23])[O:34]4)[C:18]([OH:28])=[C:21]3[O:32]2)=[CH:4]1 |
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