| Properties | Image |
|---|
| MNX_ID | MNXM108684 |
 |
| reference | chebi:66162 |
| formula | C22H28O9 |
| global charge | 0 |
| mol weight | 436.457 |
| InChIKey | PLUUPKMBPOFNDA-GOFGOSHXSA-N |
| InChI | InChI=1S/C22H28O9/c1-8-5-11(24)17(26)20(3)10(8)6-12-22-7-29-21(4,18(27)13(25)15(20)22)16(22)14(19(28)31-12)30-9(2)23/h5,10,12-18,25-27H,6-7H2,1-4H3/t10-,12+,13?,14+,15+,16-,17+,18?,20-,21?,22+/m0/s1 |
| SMILES | CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@H](O)[C@H](O)[C@@]4(C)OC[C@]32[C@@H]14 |
MNX internals
| InChI (mnx) | InChI=1/C22H28O9/c1-8-5-11(24)17(26)20(3)10(8)6-12-22-7-29-21(4,18(27)13(25)15(20)22)16(22)14(19(28)31-12)30-9(2)23/h5,10,12-18,25-27H,6-7H2,1-4H3/t10-,12+,13?,14+,15+,16-,17+,18?,20-,21?,22+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:8]1=[CH:5][C:11](=[O:24])[C@@H:17]([OH:26])[C@@:20]2([CH3:3])[C@H:10]1[CH2:6][C@@H:12]1[C@@:22]34[CH2:7][O:29][C:21]([CH3:4])([C@@H:16]3[C@@H:14]([O:30][C:9]([CH3:2])=[O:23])[C:19](=[O:28])[O:31]1)[CH:18]([OH:27])[CH:13]([OH:25])[C@H:15]24 |
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