| Properties | Image |
|---|
| MNX_ID | MNXM60592 |
 |
| reference | lipidmapsM:LMPK12110668 |
| formula | C27H26O18 |
| global charge | 0 |
| mol weight | 638.487 |
| InChIKey | OPANBGHBBMSMQC-FWRFRSIQSA-N |
| InChI | InChI=1S/C27H26O18/c28-9-2-1-7(3-13(9)43-27-21(36)17(32)19(34)23(45-27)25(39)40)12-6-11(30)15-10(29)4-8(5-14(15)42-12)41-26-20(35)16(31)18(33)22(44-26)24(37)38/h1-6,16-23,26-29,31-36H,(H,37,38)(H,39,40)/t16-,17-,18+,19+,20+,21+,22-,23-,26+,27+/m0/s1 |
| SMILES | O=C1C=C(C2=CC(O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)=C(O)C=C2)OC2=C1C(O)=CC(O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O)=C2 |
MNX internals
| InChI (mnx) | InChI=1/C27H26O18/c28-9-2-1-7(3-13(9)43-27-21(36)17(32)19(34)23(45-27)25(39)40)12-6-11(30)15-10(29)4-8(5-14(15)42-12)41-26-20(35)16(31)18(33)22(44-26)24(37)38/h1-6,16-23,26-29,31-36H,(H,37,38)(H,39,40)/t16-,17-,18+,19+,20+,21+,22-,23-,26+,27+/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][C:9]([OH:28])=[C:13]([O:43][C@H:27]2[C@H:21]([OH:36])[C@@H:17]([OH:32])[C@@H:19]([OH:34])[C@@H:23]([C:25](=[O:39])[OH:40])[O:45]2)[CH:3]=[C:7]1[C:12]1=[CH:6][C:11](=[O:30])[C:15]2=[C:10]([OH:29])[CH:4]=[C:8]([O:41][C@H:26]3[C@H:20]([OH:35])[C@@H:16]([OH:31])[C@@H:18]([OH:33])[C@@H:22]([C:24](=[O:37])[OH:38])[O:44]3)[CH:5]=[C:14]2[O:42]1 |
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