| Properties | Image |
|---|
| MNX_ID | MNXM58178 |
 |
| reference | lipidmapsM:LMPK12112372 |
| formula | C28H32O15 |
| global charge | 0 |
| mol weight | 608.549 |
| InChIKey | UNMZJSVCTCKOEC-MLMRYWNASA-N |
| InChI | InChI=1S/C28H32O15/c1-9-18(31)21(34)23(36)27(39-9)41-12-7-14(30)17-16(8-12)42-25(11-4-5-13(29)15(6-11)38-3)26(20(17)33)43-28-24(37)22(35)19(32)10(2)40-28/h4-10,18-19,21-24,27-32,34-37H,1-3H3/t9-,10-,18-,19-,21+,22+,23+,24+,27-,28-/m0/s1 |
| SMILES | COC1=C(O)C=CC(C2=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(=O)C3=C(C=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3O)O2)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C28H32O15/c1-9-18(31)21(34)23(36)27(39-9)41-12-7-14(30)17-16(8-12)42-25(11-4-5-13(29)15(6-11)38-3)26(20(17)33)43-28-24(37)22(35)19(32)10(2)40-28/h4-10,18-19,21-24,27-32,34-37H,1-3H3/t9-,10-,18-,19-,21+,22+,23+,24+,27-,28-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:9]1[C@H:18]([OH:31])[C@@H:21]([OH:34])[C@@H:23]([OH:36])[C@H:27]([O:41][C:12]2=[CH:7][C:14]([OH:30])=[C:17]3[C:16](=[CH:8]2)[O:42][C:25]([C:11]2=[CH:6][C:15]([O:38][CH3:3])=[C:13]([OH:29])[CH:5]=[CH:4]2)=[C:26]([O:43][C@H:28]2[C@H:24]([OH:37])[C@H:22]([OH:35])[C@@H:19]([OH:32])[C@H:10]([CH3:2])[O:40]2)[C:20]3=[O:33])[O:39]1 |
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