| Properties | Image |
|---|
| MNX_ID | MNXM1370385 |
 |
| reference | chebi:168548 |
| formula | C36H36O18 |
| global charge | 0 |
| mol weight | 756.666 |
| InChIKey | ZFDYOOWTGQKEHM-JIUTYWKKSA-N |
| InChI | InChI=1S/C36H36O18/c1-14-26(43)29(46)31(48)35(49-14)50-18-11-21(41)25-22(12-18)51-32(16-4-6-17(38)7-5-16)33(28(25)45)54-36-34(30(47)27(44)23(13-37)52-36)53-24(42)9-3-15-2-8-19(39)20(40)10-15/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-3+/t14?,23?,26-,27+,29-,30?,31?,34?,35-,36-/m0/s1 |
| SMILES | CC1O[C@@H](OC2=CC3=C(C(=O)C(O[C@@H]4OC(CO)[C@@H](O)C(O)C4OC(=O)/C=C/C4=CC(O)=C(O)C=C4)=C(C4=CC=C(O)C=C4)O3)C(O)=C2)C(O)[C@@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C36H36O18/c1-14-26(43)29(46)31(48)35(49-14)50-18-11-21(41)25-22(12-18)51-32(16-4-6-17(38)7-5-16)33(28(25)45)54-36-34(30(47)27(44)23(13-37)52-36)53-24(42)9-3-15-2-8-19(39)20(40)10-15/h2-12,14,23,26-27,29-31,34-41,43-44,46-48H,13H2,1H3/b9-3+/t14?,23?,26-,27+,29-,30?,31?,34?,35-,36-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:14]1[C@H:26]([OH:43])[C@H:29]([OH:46])[CH:31]([OH:48])[C@H:35]([O:50][C:18]2=[CH:11][C:21]([OH:41])=[C:25]3[C:22](=[CH:12]2)[O:51][C:32]([C:16]2=[CH:5][CH:7]=[C:17]([OH:38])[CH:6]=[CH:4]2)=[C:33]([O:54][C@H:36]2[CH:34]([O:53][C:24](/[CH:9]=[CH:3]/[C:15]4=[CH:10][C:20]([OH:40])=[C:19]([OH:39])[CH:8]=[CH:2]4)=[O:42])[CH:30]([OH:47])[C@H:27]([OH:44])[CH:23]([CH2:13][OH:37])[O:52]2)[C:28]3=[O:45])[O:49]1 |
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