| Properties | Image |
|---|
| MNX_ID | MNXM168044 |
 |
| reference | metacycM:CPD-8069 |
| formula | C42H46O23 |
| global charge | 0 |
| mol weight | 918.807 |
| InChIKey | LFLDSGWMOQHQIG-QSNQBEPESA-N |
| InChI | InChI=1S/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m0/s1 |
| SMILES | O=C(/C=C/C1=CC=C(O)C=C1)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](OC4=C(C5=CC=C(O)C=C5)OC5=C(C4=O)C(O)=CC(O)=C5)O[C@@H](CO)[C@H](O)[C@H]3O)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C42H46O23/c43-13-23-29(51)34(56)39(41(60-23)63-37-31(53)27-21(48)11-20(47)12-22(27)59-36(37)17-4-8-19(46)9-5-17)65-42-38(33(55)28(50)24(14-44)61-42)64-40-35(57)32(54)30(52)25(62-40)15-58-26(49)10-3-16-1-6-18(45)7-2-16/h1-12,23-25,28-30,32-35,38-48,50-52,54-57H,13-15H2/b10-3+/t23-,24-,25-,28-,29-,30-,32+,33+,34+,35-,38-,39-,40+,41+,42+/m0/s1 |
 |
| SMILES (mnx) | [CH:1]1=[CH:6][C:18]([OH:45])=[CH:7][CH:2]=[C:16]1/[CH:3]=[CH:10]/[C:26](=[O:49])[O:58][CH2:15][C@H:25]1[C@H:30]([OH:52])[C@@H:32]([OH:54])[C@H:35]([OH:57])[C@@H:40]([O:64][C@H:38]2[C@H:33]([OH:55])[C@@H:28]([OH:50])[C@H:24]([CH2:14][OH:44])[O:61][C@@H:42]2[O:65][C@H:39]2[C@H:34]([OH:56])[C@@H:29]([OH:51])[C@H:23]([CH2:13][OH:43])[O:60][C@@H:41]2[O:63][C:37]2=[C:36]([C:17]3=[CH:5][CH:9]=[C:19]([OH:46])[CH:8]=[CH:4]3)[O:59][C:22]3=[CH:12][C:20]([OH:47])=[CH:11][C:21]([OH:48])=[C:27]3[C:31]2=[O:53])[O:62]1 |
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