| Properties | Image |
|---|
| MNX_ID | MNXM16931 |
 |
| reference | metacycM:CPD-6626 |
| formula | C45H60O26 |
| global charge | 0 |
| mol weight | 1016.949 |
| InChIKey | QQCCVSOGYVAKGY-KQUFAFJRSA-N |
| InChI | InChI=1S/C45H60O26/c1-62-24-11-18(5-9-22(24)66-44-40(60)36(56)32(52)28(70-44)16-64-42-38(58)34(54)30(50)26(14-46)68-42)3-7-20(48)13-21(49)8-4-19-6-10-23(25(12-19)63-2)67-45-41(61)37(57)33(53)29(71-45)17-65-43-39(59)35(55)31(51)27(15-47)69-43/h3-13,26-48,50-61H,14-17H2,1-2H3/b7-3+,8-4+,20-13-/t26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42-,43-,44-,45-/m1/s1 |
| SMILES | COC1=CC(/C=C/C(=O)/C=C(O)/C=C/C2=CC(OC)=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C2)=CC=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C45H60O26/c1-62-24-11-18(5-9-22(24)66-44-40(60)36(56)32(52)28(70-44)16-64-42-38(58)34(54)30(50)26(14-46)68-42)3-7-20(48)13-21(49)8-4-19-6-10-23(25(12-19)63-2)67-45-41(61)37(57)33(53)29(71-45)17-65-43-39(59)35(55)31(51)27(15-47)69-43/h3-13,26-48,50-61H,14-17H2,1-2H3/b7-3+,8-4+,20-13-/t26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42-,43-,44-,45-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][O:62][C:24]1=[C:22]([O:66][C@H:44]2[C@H:40]([OH:60])[C@@H:36]([OH:56])[C@H:32]([OH:52])[C@@H:28]([CH2:16][O:64][C@H:42]3[C@H:38]([OH:58])[C@@H:34]([OH:54])[C@H:30]([OH:50])[C@@H:26]([CH2:14][OH:46])[O:68]3)[O:70]2)[CH:9]=[CH:5][C:18](/[CH:3]=[CH:7]/[C:20](=[CH:13]/[C:21](/[CH:8]=[CH:4]/[C:19]2=[CH:12][C:25]([O:63][CH3:2])=[C:23]([O:67][C@H:45]3[C@H:41]([OH:61])[C@@H:37]([OH:57])[C@H:33]([OH:53])[C@@H:29]([CH2:17][O:65][C@H:43]4[C@H:39]([OH:59])[C@@H:35]([OH:55])[C@H:31]([OH:51])[C@@H:27]([CH2:15][OH:47])[O:69]4)[O:71]3)[CH:10]=[CH:6]2)=[O:49])[OH:48])=[CH:11]1 |
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