| Properties | Image |
|---|
| MNX_ID | MNXM68954 |
 |
| reference | lipidmapsM:LMPK12112915 |
| formula | C28H32O16 |
| global charge | 0 |
| mol weight | 624.548 |
| InChIKey | OFWABIAFTFHEHK-YNGUKJDGSA-N |
| InChI | InChI=1S/C28H32O16/c1-8-16(31)20(35)22(37)27(40-8)43-14-7-13-15(18(33)25(14)39-3)19(34)26(24(42-13)10-4-5-11(29)12(30)6-10)44-28-23(38)21(36)17(32)9(2)41-28/h4-9,16-17,20-23,27-33,35-38H,1-3H3/t8-,9-,16-,17-,20+,21+,22+,23+,27-,28-/m0/s1 |
| SMILES | COC1=C(O)C2=C(C=C1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)OC(C1=CC(O)=C(O)C=C1)=C(O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C2=O |
MNX internals
| InChI (mnx) | InChI=1/C28H32O16/c1-8-16(31)20(35)22(37)27(40-8)43-14-7-13-15(18(33)25(14)39-3)19(34)26(24(42-13)10-4-5-11(29)12(30)6-10)44-28-23(38)21(36)17(32)9(2)41-28/h4-9,16-17,20-23,27-33,35-38H,1-3H3/t8-,9-,16-,17-,20+,21+,22+,23+,27-,28-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:8]1[C@H:16]([OH:31])[C@@H:20]([OH:35])[C@@H:22]([OH:37])[C@H:27]([O:43][C:14]2=[C:25]([O:39][CH3:3])[C:18]([OH:33])=[C:15]3[C:13](=[CH:7]2)[O:42][C:24]([C:10]2=[CH:6][C:12]([OH:30])=[C:11]([OH:29])[CH:5]=[CH:4]2)=[C:26]([O:44][C@H:28]2[C@H:23]([OH:38])[C@H:21]([OH:36])[C@@H:17]([OH:32])[C@H:9]([CH3:2])[O:41]2)[C:19]3=[O:34])[O:40]1 |
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