| Properties | Image |
|---|
| MNX_ID | MNXM1369265 |
 |
| reference | seedM:cpd08879 |
| formula | C36H36O18 |
| global charge | 0 |
| mol weight | 756.666 |
| InChIKey | HEOLDXIDIUEQFO-ITBGCMKDSA-N |
| InChI | InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-38,40-41,43-48H,13-14H2/b8-3+/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 |
| SMILES | O=C1C=C2OC(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](COC(=O)/C=C/C4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H]3O)C=C2C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C36H36O18/c37-13-25-28(43)30(45)32(47)35(53-25)51-23-11-18(39)10-22-19(23)12-24(34(50-22)16-4-7-20(40)21(41)9-16)52-36-33(48)31(46)29(44)26(54-36)14-49-27(42)8-3-15-1-5-17(38)6-2-15/h1-12,25-26,28-33,35-38,40-41,43-48H,13-14H2/b8-3+/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:5][C:17]([OH:38])=[CH:6][CH:2]=[C:15]1/[CH:3]=[CH:8]/[C:27](=[O:42])[O:49][CH2:14][C@@H:26]1[C@@H:29]([OH:44])[C@H:31]([OH:46])[C@@H:33]([OH:48])[C@H:36]([O:52][C:24]2=[C:34]([C:16]3=[CH:9][C:21]([OH:41])=[C:20]([OH:40])[CH:7]=[CH:4]3)[O:50][C:22]3=[CH:10][C:18](=[O:39])[CH:11]=[C:23]([O:51][C@H:35]4[C@H:32]([OH:47])[C@@H:30]([OH:45])[C@H:28]([OH:43])[C@@H:25]([CH2:13][OH:37])[O:53]4)[C:19]3=[CH:12]2)[O:54]1 |
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