| Properties | Image |
|---|
| MNX_ID | MNXM39396 |
 |
| reference | lipidmapsM:LMPK12111374 |
| formula | C27H30O17 |
| global charge | 0 |
| mol weight | 626.52 |
| InChIKey | QOOQAJMNSMUNFZ-XRWVYELWSA-N |
| InChI | InChI=1S/C27H30O17/c28-6-15-18(34)21(37)23(39)26(42-15)44-25-22(38)19(35)16(7-29)43-27(25)41-14-5-12(33)17-11(32)4-13(40-24(17)20(14)36)8-1-2-9(30)10(31)3-8/h1-5,15-16,18-19,21-23,25-31,33-39H,6-7H2/t15-,16-,18-,19-,21-,22+,23-,25-,26+,27-/m1/s1 |
| SMILES | O=C1C=C(C2=CC(O)=C(O)C=C2)OC2=C1C(O)=CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)=C2O |
MNX internals
| InChI (mnx) | InChI=1/C27H30O17/c28-6-15-18(34)21(37)23(39)26(42-15)44-25-22(38)19(35)16(7-29)43-27(25)41-14-5-12(33)17-11(32)4-13(40-24(17)20(14)36)8-1-2-9(30)10(31)3-8/h1-5,15-16,18-19,21-23,25-31,33-39H,6-7H2/t15-,16-,18-,19-,21-,22+,23-,25-,26+,27-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:2][C:9]([OH:30])=[C:10]([OH:31])[CH:3]=[C:8]1[C:13]1=[CH:4][C:11](=[O:32])[C:17]2=[C:12]([OH:33])[CH:5]=[C:14]([O:41][C@H:27]3[C@H:25]([O:44][C@H:26]4[C@H:23]([OH:39])[C@H:21]([OH:37])[C@H:18]([OH:34])[C@@H:15]([CH2:6][OH:28])[O:42]4)[C@@H:22]([OH:38])[C@H:19]([OH:35])[C@@H:16]([CH2:7][OH:29])[O:43]3)[C:20]([OH:36])=[C:24]2[O:40]1 |
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