| Properties | Image |
|---|
| MNX_ID | MNXM114720 |
 |
| reference | metacycM:CPD-14986 |
| formula | C40H34O17 |
| global charge | 0 |
| mol weight | 786.695 |
| InChIKey | YFLJCBXRRGLLPD-ITZXOWKKSA-N |
| InChI | InChI=1S/C40H34O17/c1-52-28-14-20(4-10-25(28)44)6-12-31(47)53-18-30-34(49)38(56-32(48)13-5-19-2-8-22(41)9-3-19)36(51)40(55-30)57-39-35(50)33-27(46)16-23(42)17-29(33)54-37(39)21-7-11-24(43)26(45)15-21/h2-17,30,34,36,38,40-46,49,51H,18H2,1H3/b12-6+,13-5+/t30-,34-,36-,38+,40+/m1/s1 |
| SMILES | COC1=C(O)C=CC(/C=C/C(=O)OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@@H](OC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H]2O)=C1 |
MNX internals
| InChI (mnx) | InChI=1/C40H34O17/c1-52-28-14-20(4-10-25(28)44)6-12-31(47)53-18-30-34(49)38(56-32(48)13-5-19-2-8-22(41)9-3-19)36(51)40(55-30)57-39-35(50)33-27(46)16-23(42)17-29(33)54-37(39)21-7-11-24(43)26(45)15-21/h2-17,30,34,36,38,40-46,49,51H,18H2,1H3/b12-6+,13-5+/t30-,34-,36-,38+,40+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:52][C:28]1=[C:25]([OH:44])[CH:10]=[CH:4][C:20](/[CH:6]=[CH:12]/[C:31](=[O:47])[O:53][CH2:18][C@@H:30]2[C@@H:34]([OH:49])[C@H:38]([O:56][C:32](/[CH:13]=[CH:5]/[C:19]3=[CH:3][CH:9]=[C:22]([OH:41])[CH:8]=[CH:2]3)=[O:48])[C@@H:36]([OH:51])[C@H:40]([O:57][C:39]3=[C:37]([C:21]4=[CH:15][C:26]([OH:45])=[C:24]([OH:43])[CH:11]=[CH:7]4)[O:54][C:29]4=[CH:17][C:23]([OH:42])=[CH:16][C:27]([OH:46])=[C:33]4[C:35]3=[O:50])[O:55]2)=[CH:14]1 |
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