| Properties | Image |
|---|
| MNX_ID | MNXM163663 |
 |
| reference | metacycM:CPD-18413 |
| formula | C21H28O8 |
| global charge | 0 |
| mol weight | 408.447 |
| InChIKey | YWQOKOBRSAAKTG-AMTHWPQPSA-N |
| InChI | InChI=1S/C21H28O8/c1-11-6-7-20(9-25-12(2)22)15(8-11)29-18-16(27-13(3)23)17(28-14(4)24)19(20,5)21(18)10-26-21/h8,15-18H,6-7,9-10H2,1-5H3/t15-,16-,17-,18-,19-,20-,21?/m1/s1 |
| SMILES | CC(=O)OC[C@]12CCC(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/C21H28O8/c1-11-6-7-20(9-25-12(2)22)15(8-11)29-18-16(27-13(3)23)17(28-14(4)24)19(20,5)21(18)10-26-21/h8,15-18H,6-7,9-10H2,1-5H3/t15-,16-,17-,18-,19-,20-,21?/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:11]1=[CH:8][C@@H:15]2[C@:20]([CH2:9][O:25][C:12]([CH3:2])=[O:22])([CH2:7][CH2:6]1)[C@@:19]1([CH3:5])[C@H:17]([O:28][C:14]([CH3:4])=[O:24])[C@@H:16]([O:27][C:13]([CH3:3])=[O:23])[C@H:18]([C:21]13[CH2:10][O:26]3)[O:29]2 |
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