| Properties | Image |
|---|
| MNX_ID | MNXM163393 |
 |
| reference | biggM:CE5854 |
| formula | C21H27O10 |
| global charge | -1 |
| mol weight | 439.437 |
| InChIKey | WUOKWMDSDKXAQY-PKENLYCVSA-M |
| InChI | InChI=1S/C21H28O10/c1-9-10(2)17-11(8-12(9)22)4-6-21(3,31-17)7-5-13(23)29-20-16(26)14(24)15(25)18(30-20)19(27)28/h8,14-16,18,20,22,24-26H,4-7H2,1-3H3,(H,27,28)/p-1/t14-,15+,16-,18-,20+,21?/m1/s1 |
| SMILES | CC1=C(C)C2=C(C=C1[O-])CCC(C)(CCC(=O)O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O)O2 |
MNX internals
| InChI (mnx) | InChI=1/C21H28O10/c1-9-10(2)17-11(8-12(9)22)4-6-21(3,31-17)7-5-13(23)29-20-16(26)14(24)15(25)18(30-20)19(27)28/h8,14-16,18,20,22,24-26H,4-7H2,1-3H3,(H,27,28)/t14-,15+,16-,18-,20+,21?/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:9]1=[C:12]([OH:22])[CH:8]=[C:11]2[CH2:4][CH2:6][C:21]([CH3:3])([CH2:7][CH2:5][C:13](=[O:23])[O:29][C@@H:20]3[C@H:16]([OH:26])[C@H:14]([OH:24])[C@H:15]([OH:25])[C@H:18]([C:19](=[O:27])[OH:28])[O:30]3)[O:31][C:17]2=[C:10]1[CH3:2] |
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