| Properties | Image |
|---|
| MNX_ID | MNXM1372055 |
 |
| reference | seedM:cpd09139 |
| formula | C40H49O18 |
| global charge | -1 |
| mol weight | 817.814 |
| InChIKey | AASZIVFAOBUOTM-QGYAIUEGSA-M |
| InChI | InChI=1S/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-46,48-49,51H,9,11-13H2,1-6H3/p-1/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1 |
| SMILES | CO[C@@H]1C(=O)C(C(C)=O)=C([O-])[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)C3=C(C=C4C=C(O)C=C(O)C4=C3O)C[C@@H]12 |
MNX internals
| InChI (mnx) | InChI=1/C40H50O18/c1-14(41)28-34(47)35(52-6)21-9-19-7-18-8-20(42)10-22(43)29(18)33(46)30(19)38(50)40(21,37(28)49)58-26-12-24(32(45)16(3)54-26)56-25-11-23(31(44)15(2)53-25)57-27-13-39(5,51)36(48)17(4)55-27/h7-8,10,15-17,21,23-27,31-32,35-36,42-46,48-49,51H,9,11-13H2,1-6H3/t15-,16-,17-,21+,23-,24-,25+,26+,27+,31+,32-,35+,36-,39+,40-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:14]([C:28]1=[C:37]([OH:49])[C@:40]2([O:58][C@H:26]3[CH2:12][C@@H:24]([O:56][C@H:25]4[CH2:11][C@@H:23]([O:57][C@H:27]5[CH2:13][C@:39]([CH3:5])([OH:51])[C@H:36]([OH:48])[C@@H:17]([CH3:4])[O:55]5)[C@@H:31]([OH:44])[C@@H:15]([CH3:2])[O:53]4)[C@H:32]([OH:45])[C@@H:16]([CH3:3])[O:54]3)[C@@H:21]([CH2:9][C:19]3=[C:30]([C:33]([OH:46])=[C:29]4[C:18](=[CH:7]3)[CH:8]=[C:20]([OH:42])[CH:10]=[C:22]4[OH:43])[C:38]2=[O:50])[C@H:35]([O:52][CH3:6])[C:34]1=[O:47])=[O:41] |
|