| Properties | Image |
|---|
| MNX_ID | MNXM80361 |
 |
| reference | metacycM:CPD-15021 |
| formula | C33H40O21 |
| global charge | 0 |
| mol weight | 772.662 |
| InChIKey | CAXLTZYEJPQCKD-WHBTYZLHSA-N |
| InChI | InChI=1S/C33H40O21/c1-9-19(39)23(43)26(46)31(48-9)49-11-5-14(38)18-15(6-11)50-28(10-2-3-12(36)13(37)4-10)29(22(18)42)53-33-30(25(45)21(41)17(8-35)52-33)54-32-27(47)24(44)20(40)16(7-34)51-32/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1 |
| SMILES | C[C@@H]1O[C@H](OC2=CC3=C(C(=O)C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C(C4=CC(O)=C(O)C=C4)O3)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C33H40O21/c1-9-19(39)23(43)26(46)31(48-9)49-11-5-14(38)18-15(6-11)50-28(10-2-3-12(36)13(37)4-10)29(22(18)42)53-33-30(25(45)21(41)17(8-35)52-33)54-32-27(47)24(44)20(40)16(7-34)51-32/h2-6,9,16-17,19-21,23-27,30-41,43-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,30+,31+,32-,33-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:9]1[C@H:19]([OH:39])[C@@H:23]([OH:43])[C@@H:26]([OH:46])[C@@H:31]([O:49][C:11]2=[CH:5][C:14]([OH:38])=[C:18]3[C:15](=[CH:6]2)[O:50][C:28]([C:10]2=[CH:4][C:13]([OH:37])=[C:12]([OH:36])[CH:3]=[CH:2]2)=[C:29]([O:53][C@H:33]2[C@H:30]([O:54][C@H:32]4[C@H:27]([OH:47])[C@@H:24]([OH:44])[C@H:20]([OH:40])[C@@H:16]([CH2:7][OH:34])[O:51]4)[C@@H:25]([OH:45])[C@H:21]([OH:41])[C@@H:17]([CH2:8][OH:35])[O:52]2)[C:22]3=[O:42])[O:48]1 |
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