| Properties | Image |
|---|
| MNX_ID | MNXM47799 |
 |
| reference | metacycM:CPD-8688 |
| formula | C50H74O29 |
| global charge | 0 |
| mol weight | 1139.113 |
| InChIKey | KDMXTQFDDQQZKA-MMWWSJEESA-N |
| InChI | InChI=1S/C50H74O29/c1-20(11-7-13-22(3)44(68)78-49-42(67)37(62)32(57)27(75-49)18-70-46-39(64)34(59)29(54)24(15-51)72-46)9-5-6-10-21(2)12-8-14-23(4)45(69)79-50-43(77-48-41(66)36(61)31(56)26(17-53)74-48)38(63)33(58)28(76-50)19-71-47-40(65)35(60)30(55)25(16-52)73-47/h5-14,24-43,46-67H,15-19H2,1-4H3/b6-5+,11-7+,12-8+,20-9+,21-10+,22-13+,23-14+/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42-,43-,46-,47-,48+,49+,50+/m1/s1 |
| SMILES | CC(/C=C/C=C(\C)C(=O)O[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)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[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[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C50H74O29/c1-20(11-7-13-22(3)44(68)78-49-42(67)37(62)32(57)27(75-49)18-70-46-39(64)34(59)29(54)24(15-51)72-46)9-5-6-10-21(2)12-8-14-23(4)45(69)79-50-43(77-48-41(66)36(61)31(56)26(17-53)74-48)38(63)33(58)28(76-50)19-71-47-40(65)35(60)30(55)25(16-52)73-47/h5-14,24-43,46-67H,15-19H2,1-4H3/b6-5+,11-7+,12-8+,20-9+,21-10+,22-13+,23-14+/t24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34+,35+,36+,37+,38+,39-,40-,41-,42-,43-,46-,47-,48+,49+,50+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:20](=[CH:9]\[CH:5]=[CH:6]\[CH:10]=[C:21]([CH3:2])\[CH:12]=[CH:8]\[CH:14]=[C:23](/[CH3:4])[C:45](=[O:69])[O:79][C@H:50]1[C@H:43]([O:77][C@H:48]2[C@H:41]([OH:66])[C@@H:36]([OH:61])[C@H:31]([OH:56])[C@@H:26]([CH2:17][OH:53])[O:74]2)[C@@H:38]([OH:63])[C@H:33]([OH:58])[C@@H:28]([CH2:19][O:71][C@H:47]2[C@H:40]([OH:65])[C@@H:35]([OH:60])[C@H:30]([OH:55])[C@@H:25]([CH2:16][OH:52])[O:73]2)[O:76]1)/[CH:11]=[CH:7]/[CH:13]=[C:22](\[CH3:3])[C:44](=[O:68])[O:78][C@H:49]1[C@H:42]([OH:67])[C@@H:37]([OH:62])[C@H:32]([OH:57])[C@@H:27]([CH2:18][O:70][C@H:46]2[C@H:39]([OH:64])[C@@H:34]([OH:59])[C@H:29]([OH:54])[C@@H:24]([CH2:15][OH:51])[O:72]2)[O:75]1 |
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