| Properties | Image |
|---|
| MNX_ID | MNXM114686 |
 |
| reference | metacycM:CPD-14985 |
| formula | C41H36O17 |
| global charge | 0 |
| mol weight | 800.722 |
| InChIKey | MECAFZQCMAEWNI-NZTQYLCGSA-N |
| InChI | InChI=1S/C41H36O17/c1-52-28-15-21(5-11-25(28)44)7-13-32(47)54-19-31-35(49)39(57-33(48)14-6-20-3-9-23(42)10-4-20)37(51)41(56-31)58-40-36(50)34-27(46)17-24(43)18-30(34)55-38(40)22-8-12-26(45)29(16-22)53-2/h3-18,31,35,37,39,41-46,49,51H,19H2,1-2H3/b13-7+,14-6+/t31-,35-,37-,39+,41+/m1/s1 |
| SMILES | COC1=CC(C2=C(O[C@@H]3O[C@H](COC(=O)/C=C/C4=CC(OC)=C(O)C=C4)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O |
MNX internals
| InChI (mnx) | InChI=1/C41H36O17/c1-52-28-15-21(5-11-25(28)44)7-13-32(47)54-19-31-35(49)39(57-33(48)14-6-20-3-9-23(42)10-4-20)37(51)41(56-31)58-40-36(50)34-27(46)17-24(43)18-30(34)55-38(40)22-8-12-26(45)29(16-22)53-2/h3-18,31,35,37,39,41-46,49,51H,19H2,1-2H3/b13-7+,14-6+/t31-,35-,37-,39+,41+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:52][C:28]1=[C:25]([OH:44])[CH:11]=[CH:5][C:21](/[CH:7]=[CH:13]/[C:32](=[O:47])[O:54][CH2:19][C@@H:31]2[C@@H:35]([OH:49])[C@H:39]([O:57][C:33](/[CH:14]=[CH:6]/[C:20]3=[CH:4][CH:10]=[C:23]([OH:42])[CH:9]=[CH:3]3)=[O:48])[C@@H:37]([OH:51])[C@H:41]([O:58][C:40]3=[C:38]([C:22]4=[CH:16][C:29]([O:53][CH3:2])=[C:26]([OH:45])[CH:12]=[CH:8]4)[O:55][C:30]4=[CH:18][C:24]([OH:43])=[CH:17][C:27]([OH:46])=[C:34]4[C:36]3=[O:50])[O:56]2)=[CH:15]1 |
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