| Properties | Image |
|---|
| MNX_ID | MNXM25626 |
 |
| reference | lipidmapsM:LMPK12010426 |
| formula | C27H31O16 |
| global charge | 1 |
| mol weight | 611.529 |
| InChIKey | TZAVOGUPJPOVFA-DFGKSTMQSA-O |
| InChI | InChI=1S/C27H30O16/c1-8-17(31)21(35)23(37)26(40-8)39-7-16-20(34)22(36)24(38)27(43-16)42-15-5-10-14(6-13(30)19(33)18(10)32)41-25(15)9-2-3-11(28)12(29)4-9/h2-6,8,16-17,20-24,26-27,31,34-38H,7H2,1H3,(H4-,28,29,30,32,33)/p+1/t8-,16+,17-,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=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/C27H30O16/c1-8-17(31)21(35)23(37)26(40-8)39-7-16-20(34)22(36)24(38)27(43-16)42-15-5-10-14(6-13(30)19(33)18(10)32)41-25(15)9-2-3-11(28)12(29)4-9/h2-6,8,16-17,20-24,26-27,31,34-38H,7H2,1H3,(H4-,28,29,30,32,33)/t8-,16+,17-,20+,21+,22-,23+,24+,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:26]([O:39][CH2:7][C@@H:16]2[C@@H:20]([OH:34])[C@H:22]([OH:36])[C@@H:24]([OH:38])[C@H:27]([O:42][C:15]3=[C:25]([C:9]4=[CH:4][C:12]([OH:29])=[C:11]([OH:28])[CH:3]=[CH:2]4)[O+:41]=[C:14]4[CH:6]=[C:13]([OH:30])[C:19]([O-:33])=[C:18]([OH:32])[C:10]4=[CH:5]3)[O:43]2)[O:40]1 |
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