| Properties | Image |
|---|
| MNX_ID | MNXM60664 |
 |
| reference | lipidmapsM:LMPK12110714 |
| formula | C33H40O21 |
| global charge | 0 |
| mol weight | 772.662 |
| InChIKey | JBHQSRSGPUNPRE-QCYUAZGFSA-N |
| InChI | InChI=1S/C33H40O21/c34-7-18-22(41)25(44)28(47)31(50-18)53-30-27(46)24(43)20(9-36)52-33(30)54-29-26(45)23(42)19(8-35)51-32(29)48-11-4-14(39)21-15(40)6-16(49-17(21)5-11)10-1-2-12(37)13(38)3-10/h1-6,18-20,22-39,41-47H,7-9H2/t18-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33+/m1/s1 |
| SMILES | O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=C1C(O)=CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C2 |
MNX internals
| InChI (mnx) | InChI=1/C33H40O21/c34-7-18-22(41)25(44)28(47)31(50-18)53-30-27(46)24(43)20(9-36)52-33(30)54-29-26(45)23(42)19(8-35)51-32(29)48-11-4-14(39)21-15(40)6-16(49-17(21)5-11)10-1-2-12(37)13(38)3-10/h1-6,18-20,22-39,41-47H,7-9H2/t18-,19-,20-,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,33+/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:2][C:12]([OH:37])=[C:13]([OH:38])[CH:3]=[C:10]1[C:16]1=[CH:6][C:15](=[O:40])[C:21]2=[C:14]([OH:39])[CH:4]=[C:11]([O:48][C@H:32]3[C@H:29]([O:54][C@H:33]4[C@H:30]([O:53][C@H:31]5[C@H:28]([OH:47])[C@@H:25]([OH:44])[C@H:22]([OH:41])[C@@H:18]([CH2:7][OH:34])[O:50]5)[C@@H:27]([OH:46])[C@H:24]([OH:43])[C@@H:20]([CH2:9][OH:36])[O:52]4)[C@@H:26]([OH:45])[C@H:23]([OH:42])[C@@H:19]([CH2:8][OH:35])[O:51]3)[CH:5]=[C:17]2[O:49]1 |
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