| Properties | Image |
|---|
| MNX_ID | MNXM39393 |
 |
| reference | lipidmapsM:LMPK12111379 |
| formula | C31H34O19 |
| global charge | 0 |
| mol weight | 710.594 |
| InChIKey | AWJLZPJIKGCJCY-VWMIJLHQSA-N |
| InChI | InChI=1S/C31H34O19/c1-10(33)44-9-20-22(39)25(42)26(43)30(49-20)50-29-28(45-11(2)34)24(41)19(8-32)48-31(29)47-18-7-16(38)21-15(37)6-17(46-27(21)23(18)40)12-3-4-13(35)14(36)5-12/h3-7,19-20,22,24-26,28-32,35-36,38-43H,8-9H2,1-2H3/t19-,20-,22-,24-,25-,26-,28+,29-,30+,31-/m1/s1 |
| SMILES | CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=C(O)C4=C(C(=O)C=C(C5=CC(O)=C(O)C=C5)O4)C(O)=C3)O[C@H](CO)[C@@H](O)[C@@H]2OC(C)=O)[C@H](O)[C@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C31H34O19/c1-10(33)44-9-20-22(39)25(42)26(43)30(49-20)50-29-28(45-11(2)34)24(41)19(8-32)48-31(29)47-18-7-16(38)21-15(37)6-17(46-27(21)23(18)40)12-3-4-13(35)14(36)5-12/h3-7,19-20,22,24-26,28-32,35-36,38-43H,8-9H2,1-2H3/t19-,20-,22-,24-,25-,26-,28+,29-,30+,31-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:10](=[O:33])[O:44][CH2:9][C@@H:20]1[C@@H:22]([OH:39])[C@@H:25]([OH:42])[C@@H:26]([OH:43])[C@H:30]([O:50][C@@H:29]2[C@@H:28]([O:45][C:11]([CH3:2])=[O:34])[C@H:24]([OH:41])[C@@H:19]([CH2:8][OH:32])[O:48][C@H:31]2[O:47][C:18]2=[CH:7][C:16]([OH:38])=[C:21]3[C:15](=[O:37])[CH:6]=[C:17]([C:12]4=[CH:5][C:14]([OH:36])=[C:13]([OH:35])[CH:4]=[CH:3]4)[O:46][C:27]3=[C:23]2[OH:40])[O:49]1 |
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