| Properties | Image |
|---|
| MNX_ID | MNXM1363758 |
 |
| reference | chebi:80440 |
| formula | C36H37O20 |
| global charge | 1 |
| mol weight | 789.672 |
| InChIKey | IKPXCKVGTSPZDV-QHVGLBQHSA-O |
| InChI | InChI=1S/C36H36O20/c37-11-24-28(45)30(47)32(49)36(55-24)54-23-10-16-21(52-34(23)14-6-19(41)27(44)20(42)7-14)8-15(38)9-22(16)53-35-33(50)31(48)29(46)25(56-35)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/p+1/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 |
| SMILES | O=C(/C=C/C1=CC(O)=C(O)C=C1)OC[C@H]1O[C@@H](OC2=C3C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C4=CC(O)=C(O)C(O)=C4)=[O+]C3=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C36H36O20/c37-11-24-28(45)30(47)32(49)36(55-24)54-23-10-16-21(52-34(23)14-6-19(41)27(44)20(42)7-14)8-15(38)9-22(16)53-35-33(50)31(48)29(46)25(56-35)12-51-26(43)4-2-13-1-3-17(39)18(40)5-13/h1-10,24-25,28-33,35-37,45-50H,11-12H2,(H5-,38,39,40,41,42,43,44)/t24-,25-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 |
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| SMILES (mnx) | [CH:1]1=[CH:3][C:17]([OH:39])=[C:18]([OH:40])[CH:5]=[C:13]1[CH:2]=[CH:4][C:26](=[O:43])[O:51][CH2:12][C@@H:25]1[C@@H:29]([OH:46])[C@H:31]([OH:48])[C@@H:33]([OH:50])[C@H:35]([O:53][C:22]2=[CH:9][C:15]([OH:38])=[CH:8][C:21]3=[C:16]2[CH:10]=[C:23]([O:54][C@H:36]2[C@H:32]([OH:49])[C@@H:30]([OH:47])[C@H:28]([OH:45])[C@@H:24]([CH2:11][OH:37])[O:55]2)[C:34]([C:14]2=[CH:6][C:19]([OH:41])=[C:27]([O-:44])[C:20]([OH:42])=[CH:7]2)=[O+:52]3)[O:56]1 |
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