| Properties | Image |
|---|
| MNX_ID | MNXM124031 |
 |
| reference | hmdb:HMDB0029245 |
| formula | C43H49O24 |
| global charge | 1 |
| mol weight | 949.841 |
| InChIKey | ATUAHHCEJMJXSV-UHLYJCSBSA-O |
| InChI | InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)40(61-14-27-34(52)37(55)41(57)64-27)43(67-29)65-26-12-19-21(46)10-18(44)11-23(19)63-39(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-38,40-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/p+1/t27?,28-,29-,32-,33+,34+,35+,36+,37-,38-,40-,41-,42-,43-/m1/s1 |
| SMILES | COC1=CC(/C=C/C(=O)OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(C=C(O)C=C5O)[O+]=C4C4=CC=C(O)C(O)=C4)[C@H](OCC4O[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)40(61-14-27-34(52)37(55)41(57)64-27)43(67-29)65-26-12-19-21(46)10-18(44)11-23(19)63-39(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-38,40-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/b6-3?/t27?,28-,29-,32-,33+,34+,35+,36+,37-,38-,40-,41-,42-,43-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:58][C:24]1=[C:31]([O-:49])[C:25]([O:59][CH3:2])=[CH:8][C:16]([CH:3]=[CH:6][C:30]([OH:48])=[O+:60][CH2:13][C@@H:28]2[C@@H:32]([OH:50])[C@H:35]([OH:53])[C@@H:38]([OH:56])[C@H:42]([O:62][CH2:15][C@@H:29]3[C@H:33]([OH:51])[C@H:36]([OH:54])[C@@H:40]([O:61][CH2:14][CH:27]4[C@H:34]([OH:52])[C@@H:37]([OH:55])[C@H:41]([OH:57])[O:64]4)[C@H:43]([O:65][C:26]4=[C:39]([C:17]5=[CH:9][C:22]([OH:47])=[C:20]([OH:45])[CH:5]=[CH:4]5)[O:63][C:23]5=[CH:11][C:18]([OH:44])=[CH:10][C:21](=[O:46])[C:19]5=[CH:12]4)[O:67]3)[O:66]2)=[CH:7]1 |
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