| Properties | Image |
|---|
| MNX_ID | MNXM38599 |
 |
| reference | lipidmapsM:LMPK12110980 |
| formula | C27H30O14 |
| global charge | 0 |
| mol weight | 578.523 |
| InChIKey | IHRVJPZYTSPICL-QHTAQJPCSA-N |
| InChI | InChI=1S/C27H30O14/c1-38-24-16(27-23(37)21(35)19(33)14(7-28)41-27)20(34)15-11(30)6-13(9-2-4-10(29)5-3-9)40-25(15)17(24)26-22(36)18(32)12(31)8-39-26/h2-6,12,14,18-19,21-23,26-29,31-37H,7-8H2,1H3/t12-,14+,18-,19+,21-,22+,23+,26-,27-/m0/s1 |
| SMILES | COC1=C([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C2=C(C(=O)C=C(C3=CC=C(O)C=C3)O2)C(O)=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C27H30O14/c1-38-24-16(27-23(37)21(35)19(33)14(7-28)41-27)20(34)15-11(30)6-13(9-2-4-10(29)5-3-9)40-25(15)17(24)26-22(36)18(32)12(31)8-39-26/h2-6,12,14,18-19,21-23,26-29,31-37H,7-8H2,1H3/t12-,14+,18-,19+,21-,22+,23+,26-,27-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][O:38][C:24]1=[C:16]([C@H:27]2[C@H:23]([OH:37])[C@@H:21]([OH:35])[C@H:19]([OH:33])[C@@H:14]([CH2:7][OH:28])[O:41]2)[C:20]([OH:34])=[C:15]2[C:11](=[O:30])[CH:6]=[C:13]([C:9]3=[CH:3][CH:5]=[C:10]([OH:29])[CH:4]=[CH:2]3)[O:40][C:25]2=[C:17]1[C@H:26]1[C@H:22]([OH:36])[C@@H:18]([OH:32])[C@@H:12]([OH:31])[CH2:8][O:39]1 |
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