| Properties | Image |
|---|
| MNX_ID | MNXM1584223 |
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| reference | chebi:80477 |
| formula | C36H37O18 |
| global charge | 1 |
| mol weight | 757.674 |
| InChIKey | XVAALFVCJHPAIQ-AQAMAIGXSA-O |
| InChI | InChI=1S/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-3-5-17(38)6-4-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/p+1/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 |
| SMILES | O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2cc(O)cc3[o+]c(-c4ccc(O)cc4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc23)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C36H36O18/c37-13-25-28(43)30(45)32(47)36(53-25)52-24-12-19-22(50-34(24)16-3-5-17(38)6-4-16)10-18(39)11-23(19)51-35-33(48)31(46)29(44)26(54-35)14-49-27(42)8-2-15-1-7-20(40)21(41)9-15/h1-12,25-26,28-33,35-37,43-48H,13-14H2,(H3-,38,39,40,41,42)/t25-,26-,28-,29-,30+,31+,32-,33-,35-,36-/m1/s1 |
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| SMILES (mnx) | [cH:1]1[cH:7][c:20]([OH:40])[c:21]([OH:41])[cH:9][c:15]1/[CH:2]=[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:35]([O:51][c:23]2[cH:11][c:18]([OH:39])[cH:10][c:22]3[c:19]2[cH:12][c:24]([O:52][C@H:36]2[C@H:32]([OH:47])[C@@H:30]([OH:45])[C@H:28]([OH:43])[C@@H:25]([CH2:13][OH:37])[O:53]2)[c:34](-[c:16]2[cH:3][cH:5][c:17]([OH:38])[cH:6][cH:4]2)[o+:50]3)[O:54]1 |
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