| Properties | Image |
|---|
| MNX_ID | MNXM1131132 |
 |
| reference | lipidmapsM:LMPR0102070044 |
| formula | C25H28O16 |
| global charge | 0 |
| mol weight | 584.483 |
| InChIKey | YOBQHPGGIQIZDE-YNYMFSJFSA-N |
| InChI | InChI=1S/C25H28O16/c1-36-13-5-9(6-14(37-2)16(13)26)22(34)38-8-15-17(27)18(28)19(29)23(40-15)41-24-25(35)11(3-4-12(25)21(32)33)10(7-39-24)20(30)31/h4-7,11,15,17-19,23-24,26-29,35H,3,8H2,1-2H3,(H,30,31)(H,32,33)/t11-,15-,17+,18+,19-,23+,24+,25-/m1/s1 |
| SMILES | COC1=CC(C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C(C(=O)O)[C@H]4CC=C(C(=O)O)[C@@]34O)[C@H](O)[C@@H](O)[C@H]2O)=CC(OC)=C1O |
MNX internals
| InChI (mnx) | InChI=1/C25H28O16/c1-36-13-5-9(6-14(37-2)16(13)26)22(34)38-8-15-17(27)18(28)19(29)23(40-15)41-24-25(35)11(3-4-12(25)21(32)33)10(7-39-24)20(30)31/h4-7,11,15,17-19,23-24,26-29,35H,3,8H2,1-2H3,(H,30,31)(H,32,33)/t11-,15-,17+,18+,19-,23+,24+,25-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:36][C:13]1=[C:16]([OH:26])[C:14]([O:37][CH3:2])=[CH:6][C:9]([C:22](=[O:34])[O:38][CH2:8][C@@H:15]2[C@H:17]([OH:27])[C@H:18]([OH:28])[C@@H:19]([OH:29])[C@H:23]([O:41][C@H:24]3[C@@:25]4([OH:35])[C@H:11]([CH2:3][CH:4]=[C:12]4[C:21](=[O:32])[OH:33])[C:10]([C:20](=[O:30])[OH:31])=[CH:7][O:39]3)[O:40]2)=[CH:5]1 |
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