| Properties | Image |
|---|
| MNX_ID | MNXM1369472 |
 |
| reference | chebi:169352 |
| formula | C39H50O23 |
| global charge | 0 |
| mol weight | 886.806 |
| InChIKey | HRPKYCPCIPYAQZ-ZJONATAASA-N |
| InChI | InChI=1S/C39H50O23/c1-11-21(42)26(47)30(51)36(55-11)54-10-19-24(45)29(50)35(62-38-32(53)28(49)23(44)13(3)57-38)39(60-19)61-34-25(46)20-17(41)8-16(58-37-31(52)27(48)22(43)12(2)56-37)9-18(20)59-33(34)14-4-6-15(40)7-5-14/h4-9,11-13,19,21-24,26-32,35-45,47-53H,10H2,1-3H3/t11?,12?,13?,19?,21-,22-,23-,24-,26?,27?,28?,29-,30-,31-,32-,35?,36+,37-,38-,39-/m0/s1 |
| SMILES | CC1O[C@@H](OCC2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5OC(C)[C@H](O)C(O)[C@@H]5O)cc(O)c4c3=O)C(O[C@@H]3OC(C)[C@H](O)C(O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)C(O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C39H50O23/c1-11-21(42)26(47)30(51)36(55-11)54-10-19-24(45)29(50)35(62-38-32(53)28(49)23(44)13(3)57-38)39(60-19)61-34-25(46)20-17(41)8-16(58-37-31(52)27(48)22(43)12(2)56-37)9-18(20)59-33(34)14-4-6-15(40)7-5-14/h4-9,11-13,19,21-24,26-32,35-45,47-53H,10H2,1-3H3/t11?,12?,13?,19?,21-,22-,23-,24-,26?,27?,28?,29-,30-,31-,32-,35?,36+,37-,38-,39-/m0/s1 |
 |
| SMILES (mnx) | [CH2:1]([CH:24]1[C@H:25]([CH3:5])[C@@H:26]([CH3:7])[CH:27]([CH2:33][CH2:4][C@H:35]2[CH2:8][CH:39]([OH:41])[C@@H:38]([CH3:14])[CH:37]([CH3:13])[C@H:36]2[CH3:12])[CH2:2][C@H:28]1[CH2:6][O:42]1=[O:48]([O:54]2=[O:58][O:60]=[O:62]([CH3:23])[O:61]=[O:59]2)[CH2:17][O:52]2=[O:50]([O:49]1=[CH2:21])[O:56]([CH3:22])=[O:57][O:53]([CH2:16][O@:47]1[CH2:15][O:46]([OH:51])[O@@:44]([CH3:19])[O:43]([CH3:18])[O@:45]1[CH3:20])=[O:55]2)[C@H:29]1[CH2:3][CH:34]([OH:40])[C@@H:32]([CH3:11])[CH:31]([CH3:10])[C@H:30]1[CH3:9] |
|