| Properties | Image |
|---|
| MNX_ID | MNXM38472 |
 |
| reference | lipidmapsM:LMPK12110251 |
| formula | C27H30O13 |
| global charge | 0 |
| mol weight | 562.524 |
| InChIKey | KBUZXDWTJJMXMB-JTOZQIAHSA-N |
| InChI | InChI=1S/C27H30O13/c1-8-17(30)21(34)23(36)26(38-8)15-19(32)14-12(29)7-13(10-3-5-11(28)6-4-10)40-25(14)16(20(15)33)27-24(37)22(35)18(31)9(2)39-27/h3-9,17-18,21-24,26-28,30-37H,1-2H3/t8-,9-,17-,18-,21+,22+,23+,24+,26-,27-/m0/s1 |
| SMILES | C[C@@H]1O[C@@H](C2=C(O)C3=C(OC(C4=CC=C(O)C=C4)=CC3=O)C([C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)=C2O)[C@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C27H30O13/c1-8-17(30)21(34)23(36)26(38-8)15-19(32)14-12(29)7-13(10-3-5-11(28)6-4-10)40-25(14)16(20(15)33)27-24(37)22(35)18(31)9(2)39-27/h3-9,17-18,21-24,26-28,30-37H,1-2H3/t8-,9-,17-,18-,21+,22+,23+,24+,26-,27-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:8]1[C@H:17]([OH:30])[C@@H:21]([OH:34])[C@@H:23]([OH:36])[C@H:26]([C:15]2=[C:20]([OH:33])[C:16]([C@H:27]3[C@H:24]([OH:37])[C@H:22]([OH:35])[C@@H:18]([OH:31])[C@H:9]([CH3:2])[O:39]3)=[C:25]3[C:14](=[C:19]2[OH:32])[C:12](=[O:29])[CH:7]=[C:13]([C:10]2=[CH:4][CH:6]=[C:11]([OH:28])[CH:5]=[CH:3]2)[O:40]3)[O:38]1 |
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