| Properties | Image |
|---|
| MNX_ID | MNXM36149 |
 |
| reference | lipidmapsM:LMPK12110221 |
| formula | C27H30O15 |
| global charge | 0 |
| mol weight | 594.522 |
| InChIKey | BQTKHKROBXTYBZ-OSJYNNEYSA-N |
| InChI | InChI=1S/C27H30O15/c28-6-12-17(33)20(36)22(38)26(40-12)15-11(32)5-10(31)14-19(35)16(27-23(39)21(37)18(34)13(7-29)41-27)24(42-25(14)15)8-1-3-9(30)4-2-8/h1-5,12-13,17-18,20-23,26-34,36-39H,6-7H2/t12-,13-,17-,18-,20+,21+,22-,23-,26+,27+/m1/s1 |
| SMILES | O=C1C2=C(OC(C3=CC=C(O)C=C3)=C1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C(O)C=C2O |
MNX internals
| InChI (mnx) | InChI=1/C27H30O15/c28-6-12-17(33)20(36)22(38)26(40-12)15-11(32)5-10(31)14-19(35)16(27-23(39)21(37)18(34)13(7-29)41-27)24(42-25(14)15)8-1-3-9(30)4-2-8/h1-5,12-13,17-18,20-23,26-34,36-39H,6-7H2/t12-,13-,17-,18-,20+,21+,22-,23-,26+,27+/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:3][C:9]([OH:30])=[CH:4][CH:2]=[C:8]1[C:24]1=[C:16]([C@H:27]2[C@H:23]([OH:39])[C@@H:21]([OH:37])[C@H:18]([OH:34])[C@@H:13]([CH2:7][OH:29])[O:41]2)[C:19](=[O:35])[C:14]2=[C:25]([C:15]([C@H:26]3[C@H:22]([OH:38])[C@@H:20]([OH:36])[C@H:17]([OH:33])[C@@H:12]([CH2:6][OH:28])[O:40]3)=[C:11]([OH:32])[CH:5]=[C:10]2[OH:31])[O:42]1 |
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