| Properties | Image |
|---|
| MNX_ID | MNXM167794 |
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| reference | sabiorkM:24707 |
| formula | C21H30O9 |
| global charge | 0 |
| mol weight | 426.462 |
| InChIKey | CJMNXSKEVNPQOK-LVEJAMMSSA-N |
| InChI | InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19-/m0/s1 |
| SMILES | CC1=CC(OCCCC(C)(C)C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C(C)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)/t14-,15-,16+,17-,19-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:11]1=[CH:10][C:13]([O:28][CH2:9][CH2:5][CH2:8][C:21]([CH3:3])([CH3:4])[C:20](=[O:27])[O:30][C@H:19]2[C@H:16]([OH:24])[C@@H:14]([OH:22])[C@H:15]([OH:23])[C@@H:17]([C:18](=[O:25])[OH:26])[O:29]2)=[C:12]([CH3:2])[CH:7]=[CH:6]1 |
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