| Properties | Image |
|---|
| MNX_ID | MNXM42171 |
 |
| reference | lipidmapsM:LMPK12112776 |
| formula | C27H30O16 |
| global charge | 0 |
| mol weight | 610.521 |
| InChIKey | XUODXXPNIHABKE-ICQHLDGZSA-N |
| InChI | InChI=1S/C27H30O16/c1-8-17(31)21(35)23(37)27(40-8)41-10-5-11(28)16-14(6-10)42-24(25(38-2)20(16)34)9-3-12(29)18(32)15(4-9)43-26-22(36)19(33)13(30)7-39-26/h3-6,8,13,17,19,21-23,26-33,35-37H,7H2,1-2H3/t8-,13+,17-,19-,21+,22+,23+,26-,27-/m0/s1 |
| SMILES | COC1=C(C2=CC(O)=C(O)C(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)=C2)OC2=C(C1=O)C(O)=CC(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)=C2 |
MNX internals
| InChI (mnx) | InChI=1/C27H30O16/c1-8-17(31)21(35)23(37)27(40-8)41-10-5-11(28)16-14(6-10)42-24(25(38-2)20(16)34)9-3-12(29)18(32)15(4-9)43-26-22(36)19(33)13(30)7-39-26/h3-6,8,13,17,19,21-23,26-33,35-37H,7H2,1-2H3/t8-,13+,17-,19-,21+,22+,23+,26-,27-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:8]1[C@H:17]([OH:31])[C@@H:21]([OH:35])[C@@H:23]([OH:37])[C@H:27]([O:41][C:10]2=[CH:5][C:11]([OH:28])=[C:16]3[C:14](=[CH:6]2)[O:42][C:24]([C:9]2=[CH:3][C:12]([OH:29])=[C:18]([OH:32])[C:15]([O:43][C@H:26]4[C@H:22]([OH:36])[C@@H:19]([OH:33])[C@H:13]([OH:30])[CH2:7][O:39]4)=[CH:4]2)=[C:25]([O:38][CH3:2])[C:20]3=[O:34])[O:40]1 |
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