| Properties | Image |
|---|
| MNX_ID | MNXM80416 |
 |
| reference | metacycM:CPD-15024 |
| formula | C33H40O21 |
| global charge | 0 |
| mol weight | 772.662 |
| InChIKey | UVTUVMGAQABOCL-YQJBXTIASA-N |
| InChI | InChI=1S/C33H40O21/c1-9-19(38)23(42)27(46)32(49-9)50-11-5-14(37)18-15(6-11)51-29(10-2-3-12(35)13(36)4-10)30(22(18)41)54-33-28(47)25(44)21(40)17(53-33)8-48-31-26(45)24(43)20(39)16(7-34)52-31/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1 |
| SMILES | C[C@@H]1O[C@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)=C(C4=CC(O)=C(O)C=C4)OC3=C2)[C@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C33H40O21/c1-9-19(38)23(42)27(46)32(49-9)50-11-5-14(37)18-15(6-11)51-29(10-2-3-12(35)13(36)4-10)30(22(18)41)54-33-28(47)25(44)21(40)17(53-33)8-48-31-26(45)24(43)20(39)16(7-34)52-31/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:9]1[C@H:19]([OH:38])[C@@H:23]([OH:42])[C@@H:27]([OH:46])[C@@H:32]([O:50][C:11]2=[CH:5][C:14]([OH:37])=[C:18]3[C:15](=[CH:6]2)[O:51][C:29]([C:10]2=[CH:4][C:13]([OH:36])=[C:12]([OH:35])[CH:3]=[CH:2]2)=[C:30]([O:54][C@H:33]2[C@H:28]([OH:47])[C@@H:25]([OH:44])[C@H:21]([OH:40])[C@@H:17]([CH2:8][O:48][C@H:31]4[C@H:26]([OH:45])[C@@H:24]([OH:43])[C@H:20]([OH:39])[C@@H:16]([CH2:7][OH:34])[O:52]4)[O:53]2)[C:22]3=[O:41])[O:49]1 |
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