| Properties | Image |
|---|
| MNX_ID | MNXM1371540 |
 |
| reference | seedM:cpd09272 |
| formula | C39H37O21 |
| global charge | -1 |
| mol weight | 841.704 |
| InChIKey | JKEPYGYAMASOMW-WBBDHNBWSA-M |
| InChI | InChI=1S/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-40,42-43,48-53H,13-15H2,(H,44,45)/p-1/b8-2+/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 |
| SMILES | O=C1C=C2OC(C3=CC=C(O)C=C3)=C(O[C@@H]3O[C@H](COC(=O)/C=C/C4=CC=C(O)C(O)=C4)[C@@H](O)[C@H](O)[C@H]3O)C=C2C(O[C@@H]2O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C39H38O21/c40-18-5-3-17(4-6-18)37-25(58-39-36(53)34(51)31(48)26(60-39)14-54-29(46)8-2-16-1-7-21(42)22(43)9-16)12-20-23(56-37)10-19(41)11-24(20)57-38-35(52)33(50)32(49)27(59-38)15-55-30(47)13-28(44)45/h1-12,26-27,31-36,38-40,42-43,48-53H,13-15H2,(H,44,45)/b8-2+/t26-,27-,31-,32-,33+,34+,35-,36-,38-,39-/m1/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:7][C:21]([OH:42])=[C:22]([OH:43])[CH:9]=[C:16]1/[CH:2]=[CH:8]/[C:29](=[O:46])[O:54][CH2:14][C@@H:26]1[C@@H:31]([OH:48])[C@H:34]([OH:51])[C@@H:36]([OH:53])[C@H:39]([O:58][C:25]2=[C:37]([C:17]3=[CH:4][CH:6]=[C:18]([OH:40])[CH:5]=[CH:3]3)[O:56][C:23]3=[CH:10][C:19](=[O:41])[CH:11]=[C:24]([O:57][C@H:38]4[C@H:35]([OH:52])[C@@H:33]([OH:50])[C@H:32]([OH:49])[C@@H:27]([CH2:15][O:55][C:30]([CH2:13][C:28](=[O:44])[OH:45])=[O:47])[O:59]4)[C:20]3=[CH:12]2)[O:60]1 |
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