| Properties | Image |
|---|
| MNX_ID | MNXM164211 |
 |
| reference | metacycM:CPD-18414 |
| formula | C21H28O9 |
| global charge | 0 |
| mol weight | 424.446 |
| InChIKey | ILEMKIHPSTWKCL-NCHBFNGESA-N |
| InChI | InChI=1S/C21H28O9/c1-10-6-15-20(7-14(10)25,8-26-11(2)22)19(5)17(29-13(4)24)16(28-12(3)23)18(30-15)21(19)9-27-21/h6,14-18,25H,7-9H2,1-5H3/t14-,15+,16+,17+,18+,19+,20+,21?/m0/s1 |
| SMILES | CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)C12CO2 |
MNX internals
| InChI (mnx) | InChI=1/C21H28O9/c1-10-6-15-20(7-14(10)25,8-26-11(2)22)19(5)17(29-13(4)24)16(28-12(3)23)18(30-15)21(19)9-27-21/h6,14-18,25H,7-9H2,1-5H3/t14-,15+,16+,17+,18+,19+,20+,21?/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:10]1=[CH:6][C@@H:15]2[C@:20]([CH2:8][O:26][C:11]([CH3:2])=[O:22])([CH2:7][C@@H:14]1[OH:25])[C@@:19]1([CH3:5])[C@H:17]([O:29][C:13]([CH3:4])=[O:24])[C@@H:16]([O:28][C:12]([CH3:3])=[O:23])[C@H:18]([C:21]13[CH2:9][O:27]3)[O:30]2 |
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