| Properties | Image |
|---|
| MNX_ID | MNXM60550 |
 |
| reference | lipidmapsM:LMPK12110778 |
| formula | C28H28O18 |
| global charge | 0 |
| mol weight | 652.514 |
| InChIKey | MEUYKMSNZLTEBE-BBKSNKDASA-N |
| InChI | InChI=1S/C28H28O18/c1-41-14-4-8(2-3-10(14)29)13-7-12(31)16-11(30)5-9(6-15(16)43-13)42-28-24(20(35)19(34)23(45-28)26(39)40)46-27-21(36)17(32)18(33)22(44-27)25(37)38/h2-7,17-24,27-30,32-36H,1H3,(H,37,38)(H,39,40)/t17-,18-,19-,20-,21+,22-,23-,24+,27-,28+/m0/s1 |
| SMILES | COC1=C(O)C=CC(C2=CC(=O)C3=C(C=C(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O)O2)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C28H28O18/c1-41-14-4-8(2-3-10(14)29)13-7-12(31)16-11(30)5-9(6-15(16)43-13)42-28-24(20(35)19(34)23(45-28)26(39)40)46-27-21(36)17(32)18(33)22(44-27)25(37)38/h2-7,17-24,27-30,32-36H,1H3,(H,37,38)(H,39,40)/t17-,18-,19-,20-,21+,22-,23-,24+,27-,28+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][O:41][C:14]1=[C:10]([OH:29])[CH:3]=[CH:2][C:8]([C:13]2=[CH:7][C:12](=[O:31])[C:16]3=[C:11]([OH:30])[CH:5]=[C:9]([O:42][C@H:28]4[C@H:24]([O:46][C@H:27]5[C@H:21]([OH:36])[C@@H:17]([OH:32])[C@H:18]([OH:33])[C@@H:22]([C:25](=[O:37])[OH:38])[O:44]5)[C@@H:20]([OH:35])[C@H:19]([OH:34])[C@@H:23]([C:26](=[O:39])[OH:40])[O:45]4)[CH:6]=[C:15]3[O:43]2)=[CH:4]1 |
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