| Properties | Image |
|---|
| MNX_ID | MNXM24654 |
 |
| reference | lipidmapsM:LMPK12010387 |
| formula | C31H37O18 |
| global charge | 1 |
| mol weight | 697.619 |
| InChIKey | CXOWDWWWNNFRII-IOUFFHECSA-O |
| InChI | InChI=1S/C31H36O18/c1-11(33)44-10-21-24(37)26(39)28(41)31(49-21)47-19-8-14-15(45-29(19)12-4-17(42-2)22(35)18(5-12)43-3)6-13(34)7-16(14)46-30-27(40)25(38)23(36)20(9-32)48-30/h4-8,20-21,23-28,30-32,36-41H,9-10H2,1-3H3,(H-,34,35)/p+1/t20-,21-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1 |
| SMILES | COC1=CC(C2=C(O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=CC3=[O+]2)=CC(OC)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C31H36O18/c1-11(33)44-10-21-24(37)26(39)28(41)31(49-21)47-19-8-14-15(45-29(19)12-4-17(42-2)22(35)18(5-12)43-3)6-13(34)7-16(14)46-30-27(40)25(38)23(36)20(9-32)48-30/h4-8,20-21,23-28,30-32,36-41H,9-10H2,1-3H3,(H-,34,35)/t20-,21-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:11](=[O:33])[O:44][CH2:10][C@@H:21]1[C@@H:24]([OH:37])[C@H:26]([OH:39])[C@@H:28]([OH:41])[C@H:31]([O:47][C:19]2=[CH:8][C:14]3=[C:15]([CH:6]=[C:13]([OH:34])[CH:7]=[C:16]3[O:46][C@H:30]3[C@H:27]([OH:40])[C@@H:25]([OH:38])[C@H:23]([OH:36])[C@@H:20]([CH2:9][OH:32])[O:48]3)[O+:45]=[C:29]2[C:12]2=[CH:4][C:17]([O:42][CH3:2])=[C:22]([O-:35])[C:18]([O:43][CH3:3])=[CH:5]2)[O:49]1 |
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