| Properties | Image |
|---|
| MNX_ID | MNXM41630 |
 |
| reference | lipidmapsM:LMPK12110740 |
| formula | C22H22O9 |
| global charge | 0 |
| mol weight | 430.409 |
| InChIKey | ZRNTZPKUNIPEAL-BTDFSWCZSA-N |
| InChI | InChI=1S/C22H22O9/c1-9-21(27)14(26)8-17(30-9)19-13(25)7-18-20(22(19)28)12(24)6-15(31-18)10-3-4-11(23)16(5-10)29-2/h3-7,9,14,17,21,23,25-28H,8H2,1-2H3/t9-,14+,17-,21-/m0/s1 |
| SMILES | COC1=CC(C2=CC(=O)C3=C(C=C(O)C([C@@H]4C[C@@H](O)[C@@H](O)[C@H](C)O4)=C3O)O2)=CC=C1O |
MNX internals
| InChI (mnx) | InChI=1/C22H22O9/c1-9-21(27)14(26)8-17(30-9)19-13(25)7-18-20(22(19)28)12(24)6-15(31-18)10-3-4-11(23)16(5-10)29-2/h3-7,9,14,17,21,23,25-28H,8H2,1-2H3/t9-,14+,17-,21-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:9]1[C@H:21]([OH:27])[C@H:14]([OH:26])[CH2:8][C@@H:17]([C:19]2=[C:22]([OH:28])[C:20]3=[C:18]([CH:7]=[C:13]2[OH:25])[O:31][C:15]([C:10]2=[CH:5][C:16]([O:29][CH3:2])=[C:11]([OH:23])[CH:4]=[CH:3]2)=[CH:6][C:12]3=[O:24])[O:30]1 |
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