| Properties | Image |
|---|
| MNX_ID | MNXM73445 |
 |
| reference | lipidmapsM:LMPK12010363 |
| formula | C27H31O16 |
| global charge | 1 |
| mol weight | 611.529 |
| InChIKey | GUVCTUQWASBOTK-SNQPDBAWSA-O |
| InChI | InChI=1S/C27H30O16/c1-38-16-3-9(2-13(31)19(16)33)24-17(6-11-12(30)4-10(29)5-15(11)40-24)41-27-25(22(36)21(35)18(7-28)42-27)43-26-23(37)20(34)14(32)8-39-26/h2-6,14,18,20-23,25-28,32,34-37H,7-8H2,1H3,(H3-,29,30,31,33)/p+1/t14-,18-,20+,21-,22+,23-,25-,26+,27-/m1/s1 |
| SMILES | COC1=C(O)C(O)=CC(C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C=C3C(O)=CC(O)=CC3=[O+]2)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C27H30O16/c1-38-16-3-9(2-13(31)19(16)33)24-17(6-11-12(30)4-10(29)5-15(11)40-24)41-27-25(22(36)21(35)18(7-28)42-27)43-26-23(37)20(34)14(32)8-39-26/h2-6,14,18,20-23,25-28,32,34-37H,7-8H2,1H3,(H3-,29,30,31,33)/t14-,18-,20+,21-,22+,23-,25-,26+,27-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:38][C:16]1=[CH:3][C:9]([C:24]2=[O+:40][C:15]3=[CH:5][C:10]([OH:29])=[CH:4][C:12]([OH:30])=[C:11]3[CH:6]=[C:17]2[O:41][C@H:27]2[C@H:25]([O:43][C@H:26]3[C@H:23]([OH:37])[C@@H:20]([OH:34])[C@H:14]([OH:32])[CH2:8][O:39]3)[C@@H:22]([OH:36])[C@H:21]([OH:35])[C@@H:18]([CH2:7][OH:28])[O:42]2)=[CH:2][C:13]([OH:31])=[C:19]1[O-:33] |
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