| Properties | Image |
|---|
| MNX_ID | MNXM29642 |
 |
| reference | lipidmapsM:LMPK12010386 |
| formula | C39H41O19 |
| global charge | 1 |
| mol weight | 813.738 |
| InChIKey | KVEPXARQPYSKAI-JIELMUMSSA-O |
| InChI | InChI=1S/C39H40O19/c1-17(40)54-37-31(45)23(43)15-53-39(37)56-25-13-21(42)12-24-22(25)14-28(36(55-24)19-10-26(50-2)32(46)27(11-19)51-3)57-38-35(49)34(48)33(47)29(58-38)16-52-30(44)9-6-18-4-7-20(41)8-5-18/h4-14,23,29,31,33-35,37-39,43,45,47-49H,15-16H2,1-3H3,(H2-,41,42,44,46)/p+1/t23-,29-,31+,33-,34+,35-,37-,38-,39+/m1/s1 |
| SMILES | COC1=CC(C2=C(O[C@@H]3O[C@H](COC(=O)/C=C/C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4OC(C)=O)=CC(O)=CC3=[O+]2)=CC(OC)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C39H40O19/c1-17(40)54-37-31(45)23(43)15-53-39(37)56-25-13-21(42)12-24-22(25)14-28(36(55-24)19-10-26(50-2)32(46)27(11-19)51-3)57-38-35(49)34(48)33(47)29(58-38)16-52-30(44)9-6-18-4-7-20(41)8-5-18/h4-14,23,29,31,33-35,37-39,43,45,47-49H,15-16H2,1-3H3,(H2-,41,42,44,46)/t23-,29-,31+,33-,34+,35-,37-,38-,39+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:17](=[O:40])[O:54][C@@H:37]1[C@@H:31]([OH:45])[C@H:23]([OH:43])[CH2:15][O:53][C@H:39]1[O:56][C:25]1=[CH:13][C:21]([OH:42])=[CH:12][C:24]2=[C:22]1[CH:14]=[C:28]([O:57][C@H:38]1[C@H:35]([OH:49])[C@@H:34]([OH:48])[C@H:33]([OH:47])[C@@H:29]([CH2:16][O:52][C:30]([CH:9]=[CH:6][C:18]3=[CH:5][CH:8]=[C:20]([OH:41])[CH:7]=[CH:4]3)=[O:44])[O:58]1)[C:36]([C:19]1=[CH:10][C:26]([O:50][CH3:2])=[C:32]([O-:46])[C:27]([O:51][CH3:3])=[CH:11]1)=[O+:55]2 |
|