| Properties | Image |
|---|
| MNX_ID | MNXM107601 |
 |
| reference | chebi:67873 |
| formula | C39H50O22 |
| global charge | 0 |
| mol weight | 870.807 |
| InChIKey | XWEFVEFGSLLUFG-LKAUHASFSA-N |
| InChI | InChI=1S/C39H50O22/c1-13(2)3-4-14-5-15(6-19(45)35(14)60-37-32(53)29(50)26(47)21(10-41)57-37)34-17(9-40)25(46)24-18(44)7-16(8-20(24)56-34)55-39-36(31(52)28(49)23(12-43)59-39)61-38-33(54)30(51)27(48)22(11-42)58-38/h3,5-8,21-23,26-33,36-45,47-54H,4,9-12H2,1-2H3/t21-,22-,23-,26-,27-,28-,29+,30+,31+,32-,33-,36-,37+,38+,39-/m1/s1 |
| SMILES | CC(C)=CCC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=CC(C2=C(CO)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C39H50O22/c1-13(2)3-4-14-5-15(6-19(45)35(14)60-37-32(53)29(50)26(47)21(10-41)57-37)34-17(9-40)25(46)24-18(44)7-16(8-20(24)56-34)55-39-36(31(52)28(49)23(12-43)59-39)61-38-33(54)30(51)27(48)22(11-42)58-38/h3,5-8,21-23,26-33,36-45,47-54H,4,9-12H2,1-2H3/t21-,22-,23-,26-,27-,28-,29+,30+,31+,32-,33-,36-,37+,38+,39-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:13]([CH3:2])=[CH:3][CH2:4][C:14]1=[CH:5][C:15]([C:34]2=[C:17]([CH2:9][OH:40])[C:25](=[O:46])[C:24]3=[C:18]([OH:44])[CH:7]=[C:16]([O:55][C@H:39]4[C@H:36]([O:61][C@H:38]5[C@H:33]([OH:54])[C@@H:30]([OH:51])[C@H:27]([OH:48])[C@@H:22]([CH2:11][OH:42])[O:58]5)[C@@H:31]([OH:52])[C@H:28]([OH:49])[C@@H:23]([CH2:12][OH:43])[O:59]4)[CH:8]=[C:20]3[O:56]2)=[CH:6][C:19]([OH:45])=[C:35]1[O:60][C@H:37]1[C@H:32]([OH:53])[C@@H:29]([OH:50])[C@H:26]([OH:47])[C@@H:21]([CH2:10][OH:41])[O:57]1 |
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