| Properties | Image |
|---|
| MNX_ID | MNXM28972 |
 |
| reference | lipidmapsM:LMPK12010429 |
| formula | C27H31O17 |
| global charge | 1 |
| mol weight | 627.528 |
| InChIKey | ROXHSXZJNQVAKD-SFOXAOHTSA-O |
| InChI | InChI=1S/C27H30O17/c1-7-16(31)21(36)23(38)26(41-7)40-6-15-20(35)22(37)24(39)27(44-15)43-14-4-9-13(5-12(30)19(34)17(9)32)42-25(14)8-2-10(28)18(33)11(29)3-8/h2-5,7,15-16,20-24,26-27,31,35-39H,6H2,1H3,(H5-,28,29,30,32,33,34)/p+1/t7-,15+,16-,20+,21+,22-,23+,24+,26+,27+/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC(O)=C(O)C(O)=C4)[O+]=C4C=C(O)C(O)=C(O)C4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C27H30O17/c1-7-16(31)21(36)23(38)26(41-7)40-6-15-20(35)22(37)24(39)27(44-15)43-14-4-9-13(5-12(30)19(34)17(9)32)42-25(14)8-2-10(28)18(33)11(29)3-8/h2-5,7,15-16,20-24,26-27,31,35-39H,6H2,1H3,(H5-,28,29,30,32,33,34)/t7-,15+,16-,20+,21+,22-,23+,24+,26+,27+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:7]1[C@H:16]([OH:31])[C@@H:21]([OH:36])[C@@H:23]([OH:38])[C@H:26]([O:40][CH2:6][C@@H:15]2[C@@H:20]([OH:35])[C@H:22]([OH:37])[C@@H:24]([OH:39])[C@H:27]([O:43][C:14]3=[C:25]([C:8]4=[CH:2][C:10]([OH:28])=[C:18]([OH:33])[C:11]([OH:29])=[CH:3]4)[O+:42]=[C:13]4[CH:5]=[C:12]([OH:30])[C:19]([O-:34])=[C:17]([OH:32])[C:9]4=[CH:4]3)[O:44]2)[O:41]1 |
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