| Properties | Image |
|---|
| MNX_ID | MNXM28615 |
 |
| reference | lipidmapsM:LMPK12010351 |
| formula | C28H33O17 |
| global charge | 1 |
| mol weight | 641.555 |
| InChIKey | DBJVUXSMCARDEQ-ZUUMSKAQSA-O |
| InChI | InChI=1S/C28H32O17/c1-40-15-3-9(2-13(32)19(15)33)26-16(6-11-12(31)4-10(30)5-14(11)42-26)43-28-25(39)23(37)21(35)18(45-28)8-41-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-29,34-39H,7-8H2,1H3,(H3-,30,31,32,33)/p+1/t17-,18-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1 |
| SMILES | COC1=C(O)C(O)=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3=[O+]2)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C28H32O17/c1-40-15-3-9(2-13(32)19(15)33)26-16(6-11-12(31)4-10(30)5-14(11)42-26)43-28-25(39)23(37)21(35)18(45-28)8-41-27-24(38)22(36)20(34)17(7-29)44-27/h2-6,17-18,20-25,27-29,34-39H,7-8H2,1H3,(H3-,30,31,32,33)/t17-,18-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:40][C:15]1=[CH:3][C:9]([C:26]2=[O+:42][C:14]3=[CH:5][C:10]([OH:30])=[CH:4][C:12]([OH:31])=[C:11]3[CH:6]=[C:16]2[O:43][C@H:28]2[C@H:25]([OH:39])[C@@H:23]([OH:37])[C@H:21]([OH:35])[C@@H:18]([CH2:8][O:41][C@H:27]3[C@H:24]([OH:38])[C@@H:22]([OH:36])[C@H:20]([OH:34])[C@@H:17]([CH2:7][OH:29])[O:44]3)[O:45]2)=[CH:2][C:13]([OH:32])=[C:19]1[O-:33] |
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