| Properties | Image |
|---|
| MNX_ID | MNXM114684 |
 |
| reference | metacycM:CPD-14987 |
| formula | C40H34O16 |
| global charge | 0 |
| mol weight | 770.696 |
| InChIKey | CQKFGYQBBQNDQG-NKXGADSASA-N |
| InChI | InChI=1S/C40H34O16/c1-51-28-16-22(8-13-26(28)44)37-39(35(49)33-27(45)17-25(43)18-29(33)53-37)56-40-36(50)38(55-32(47)15-7-21-4-11-24(42)12-5-21)34(48)30(54-40)19-52-31(46)14-6-20-2-9-23(41)10-3-20/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3/b14-6+,15-7+/t30-,34-,36-,38+,40+/m1/s1 |
| SMILES | COC1=CC(C2=C(O[C@@H]3O[C@H](COC(=O)/C=C/C4=CC=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/C40H34O16/c1-51-28-16-22(8-13-26(28)44)37-39(35(49)33-27(45)17-25(43)18-29(33)53-37)56-40-36(50)38(55-32(47)15-7-21-4-11-24(42)12-5-21)34(48)30(54-40)19-52-31(46)14-6-20-2-9-23(41)10-3-20/h2-18,30,34,36,38,40-45,48,50H,19H2,1H3/b14-6+,15-7+/t30-,34-,36-,38+,40+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:51][C:28]1=[C:26]([OH:44])[CH:13]=[CH:8][C:22]([C:37]2=[C:39]([O:56][C@H:40]3[C@H:36]([OH:50])[C@@H:38]([O:55][C:32](/[CH:15]=[CH:7]/[C:21]4=[CH:5][CH:12]=[C:24]([OH:42])[CH:11]=[CH:4]4)=[O:47])[C@H:34]([OH:48])[C@@H:30]([CH2:19][O:52][C:31](/[CH:14]=[CH:6]/[C:20]4=[CH:3][CH:10]=[C:23]([OH:41])[CH:9]=[CH:2]4)=[O:46])[O:54]3)[C:35](=[O:49])[C:33]3=[C:27]([OH:45])[CH:17]=[C:25]([OH:43])[CH:18]=[C:29]3[O:53]2)=[CH:16]1 |
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