| Properties | Image |
|---|
| MNX_ID | MNXM26707 |
 |
| reference | lipidmapsM:LMPK12010406 |
| formula | C35H39O23 |
| global charge | 1 |
| mol weight | 827.674 |
| InChIKey | MGXVJWFWNDVDSQ-CBPISELESA-O |
| InChI | InChI=1S/C35H38O23/c1-50-17-3-12(4-18(51-2)26(17)43)33-19(56-35-32(49)30(47)28(45)21(58-35)11-53-25(42)9-23(39)40)7-14-15(36)5-13(6-16(14)55-33)54-34-31(48)29(46)27(44)20(57-34)10-52-24(41)8-22(37)38/h3-7,20-21,27-32,34-35,44-49H,8-11H2,1-2H3,(H3-,36,37,38,39,40,43)/p+1/t20-,21-,27-,28-,29+,30+,31-,32-,34-,35-/m1/s1 |
| SMILES | COC1=CC(C2=C(O[C@@H]3O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)=CC3=[O+]2)=CC(OC)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C35H38O23/c1-50-17-3-12(4-18(51-2)26(17)43)33-19(56-35-32(49)30(47)28(45)21(58-35)11-53-25(42)9-23(39)40)7-14-15(36)5-13(6-16(14)55-33)54-34-31(48)29(46)27(44)20(57-34)10-52-24(41)8-22(37)38/h3-7,20-21,27-32,34-35,44-49H,8-11H2,1-2H3,(H3-,36,37,38,39,40,43)/t20-,21-,27-,28-,29+,30+,31-,32-,34-,35-/m1/s1 |
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| SMILES (mnx) | [CH3:1][O:50][C:17]1=[C:26]([O-:43])[C:18]([O:51][CH3:2])=[CH:4][C:12]([C:33]2=[C:19]([O:56][C@H:35]3[C@H:32]([OH:49])[C@@H:30]([OH:47])[C@H:28]([OH:45])[C@@H:21]([CH2:11][O:53][C:25]([CH2:9][C:23](=[O:39])[OH:40])=[O:42])[O:58]3)[CH:7]=[C:14]3[C:15]([OH:36])=[CH:5][C:13](=[O+:54][C@H:34]4[C@H:31]([OH:48])[C@@H:29]([OH:46])[C@H:27]([OH:44])[C@@H:20]([CH2:10][O:52][C:24]([CH2:8][C:22](=[O:37])[OH:38])=[O:41])[O:57]4)[CH:6]=[C:16]3[O:55]2)=[CH:3]1 |
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