| Properties | Image |
|---|
| MNX_ID | MNXM8469 |
 |
| reference | metacycM:CPD-6625 |
| formula | C39H50O21 |
| global charge | 0 |
| mol weight | 854.808 |
| InChIKey | ONUWIQDGPDCVOI-OFBQGYNZSA-N |
| InChI | InChI=1S/C39H50O21/c1-53-23-11-17(5-9-21(23)56-38-35(51)32(48)29(45)26(15-41)59-38)3-7-19(42)13-20(43)8-4-18-6-10-22(24(12-18)54-2)57-39-36(52)33(49)30(46)27(60-39)16-55-37-34(50)31(47)28(44)25(14-40)58-37/h3-13,25-42,44-52H,14-16H2,1-2H3/b7-3+,8-4+,19-13-/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38-,39-/m1/s1 |
| SMILES | COC1=CC(/C=C/C(=O)/C=C(O)/C=C/C2=CC(OC)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=CC=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C39H50O21/c1-53-23-11-17(5-9-21(23)56-38-35(51)32(48)29(45)26(15-41)59-38)3-7-19(42)13-20(43)8-4-18-6-10-22(24(12-18)54-2)57-39-36(52)33(49)30(46)27(60-39)16-55-37-34(50)31(47)28(44)25(14-40)58-37/h3-13,25-42,44-52H,14-16H2,1-2H3/b7-3+,8-4+,19-13-/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38-,39-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:53][C:23]1=[C:21]([O:56][C@H:38]2[C@H:35]([OH:51])[C@@H:32]([OH:48])[C@H:29]([OH:45])[C@@H:26]([CH2:15][OH:41])[O:59]2)[CH:9]=[CH:5][C:17](/[CH:3]=[CH:7]/[C:19](=[CH:13]/[C:20](/[CH:8]=[CH:4]/[C:18]2=[CH:12][C:24]([O:54][CH3:2])=[C:22]([O:57][C@H:39]3[C@H:36]([OH:52])[C@@H:33]([OH:49])[C@H:30]([OH:46])[C@@H:27]([CH2:16][O:55][C@H:37]4[C@H:34]([OH:50])[C@@H:31]([OH:47])[C@H:28]([OH:44])[C@@H:25]([CH2:14][OH:40])[O:58]4)[O:60]3)[CH:10]=[CH:6]2)=[O:43])[OH:42])=[CH:11]1 |
|