| Properties | Image |
|---|
| MNX_ID | MNXM29328 |
 |
| reference | lipidmapsM:LMPK12010167 |
| formula | C36H37O19 |
| global charge | 1 |
| mol weight | 773.673 |
| InChIKey | SZGVCMJTPZUJJY-AQAMAIGXSA-O |
| InChI | InChI=1S/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-20(41)9-16(38)10-22(17)51-34(24)15-3-5-19(40)23(8-15)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)21(42)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 |
| SMILES | O=C(/C=C/C1=CC=C(O)C(O)=C1)OC[C@H]1O[C@@H](OC2=C(O)C=CC(C3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4C(O)=CC(O)=CC4=[O+]3)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C36H36O19/c37-12-25-28(44)30(46)32(48)36(54-25)53-24-11-17-20(41)9-16(38)10-22(17)51-34(24)15-3-5-19(40)23(8-15)52-35-33(49)31(47)29(45)26(55-35)13-50-27(43)6-2-14-1-4-18(39)21(42)7-14/h1-11,25-26,28-33,35-37,44-49H,12-13H2,(H4-,38,39,40,41,42,43)/b6-2?/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:4][C:18]([OH:39])=[C:21]([OH:42])[CH:7]=[C:14]1[CH:2]=[CH:6][C:27]([O-:43])=[O+:50][CH2:13][C@@H:26]1[C@@H:29]([OH:45])[C@H:31]([OH:47])[C@@H:33]([OH:49])[C@H:35]([O:52][C:23]2=[C:19]([OH:40])[CH:5]=[CH:3][C:15]([C:34]3=[C:24]([O:53][C@H:36]4[C@H:32]([OH:48])[C@@H:30]([OH:46])[C@H:28]([OH:44])[C@@H:25]([CH2:12][OH:37])[O:54]4)[CH:11]=[C:17]4[C:20](=[O:41])[CH:9]=[C:16]([OH:38])[CH:10]=[C:22]4[O:51]3)=[CH:8]2)[O:55]1 |
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