| Properties | Image |
|---|
| MNX_ID | MNXM151568 |
 |
| reference | chebi:75520 |
| formula | C39H42O20 |
| global charge | 0 |
| mol weight | 830.745 |
| InChIKey | SAFOPFSENXXXEJ-OEPAZGJKSA-N |
| InChI | InChI=1S/C39H42O20/c1-52-20-10-16(5-6-17(20)41)19-11-18(42)28-21(56-19)12-22(29(33(28)47)38-36(50)34(48)31(45)25(13-40)57-38)58-39-37(51)35(49)32(46)26(59-39)14-55-27(43)7-4-15-8-23(53-2)30(44)24(9-15)54-3/h4-12,25-26,31-32,34-41,44-51H,13-14H2,1-3H3/b7-4+/t25-,26-,31-,32-,34+,35+,36-,37-,38+,39?/m1/s1 |
| SMILES | COC1=CC(C2=CC(=O)C3=C(C=C(OC4O[C@H](COC(=O)/C=C/C5=CC(OC)=C(O)C(OC)=C5)[C@@H](O)[C@H](O)[C@H]4O)C([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=C3O)O2)=CC=C1O |
MNX internals
| InChI (mnx) | InChI=1/C39H42O20/c1-52-20-10-16(5-6-17(20)41)19-11-18(42)28-21(56-19)12-22(29(33(28)47)38-36(50)34(48)31(45)25(13-40)57-38)58-39-37(51)35(49)32(46)26(59-39)14-55-27(43)7-4-15-8-23(53-2)30(44)24(9-15)54-3/h4-12,25-26,31-32,34-41,44-51H,13-14H2,1-3H3/b7-4+/t25-,26-,31-,32-,34+,35+,36-,37-,38+,39?/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:52][C:20]1=[C:17]([OH:41])[CH:6]=[CH:5][C:16]([C:19]2=[CH:11][C:18](=[O:42])[C:28]3=[C:21]([CH:12]=[C:22]([O:58][CH:39]4[C@H:37]([OH:51])[C@@H:35]([OH:49])[C@H:32]([OH:46])[C@@H:26]([CH2:14][O:55][C:27](/[CH:7]=[CH:4]/[C:15]5=[CH:8][C:23]([O:53][CH3:2])=[C:30]([OH:44])[C:24]([O:54][CH3:3])=[CH:9]5)=[O:43])[O:59]4)[C:29]([C@H:38]4[C@H:36]([OH:50])[C@@H:34]([OH:48])[C@H:31]([OH:45])[C@@H:25]([CH2:13][OH:40])[O:57]4)=[C:33]3[OH:47])[O:56]2)=[CH:10]1 |
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