| Properties | Image |
|---|
| MNX_ID | MNXM1363395 |
 |
| reference | chebi:81905 |
| formula | C47H62O21 |
| global charge | 0 |
| mol weight | 962.992 |
| InChIKey | UAMBJRMXUKZHCK-PRUFDSPOSA-N |
| InChI | InChI=1S/C47H62O21/c1-16-26(65-29-12-25(49)37(51)18(3)61-29)11-23-9-22-10-24-42(60-8)41(55)33(17(2)48)44(57)47(24,45(58)35(22)40(54)34(23)36(16)50)68-31-14-28(39(53)20(5)63-31)66-30-13-27(38(52)19(4)62-30)67-32-15-46(7,59)43(56)21(6)64-32/h9,11,18-21,24-25,27-32,37-39,42-43,49-56,59H,10,12-15H2,1-8H3/t18-,19-,20-,21-,24+,25-,27-,28-,29+,30+,31+,32+,37-,38+,39-,42+,43-,46+,47-/m1/s1 |
| SMILES | CO[C@@H]1C(O)=C(C(C)=O)C(=O)[C@@]2(O[C@H]3C[C@@H](O[C@H]4C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)C3=C(O)C4=C(O)C(C)=C(O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)C=C4C=C3C[C@@H]12 |
MNX internals
| InChI (mnx) | InChI=1/C47H62O21/c1-16-26(65-29-12-25(49)37(51)18(3)61-29)11-23-9-22-10-24-42(60-8)41(55)33(17(2)48)44(57)47(24,45(58)35(22)40(54)34(23)36(16)50)68-31-14-28(39(53)20(5)63-31)66-30-13-27(38(52)19(4)62-30)67-32-15-46(7,59)43(56)21(6)64-32/h9,11,18-21,24-25,27-32,37-39,42-43,49-56,59H,10,12-15H2,1-8H3/t18-,19-,20-,21-,24+,25-,27-,28-,29+,30+,31+,32+,37-,38+,39-,42+,43-,46+,47-/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:16]1=[C:26]([O:65][C@H:29]2[CH2:12][C@@H:25]([OH:49])[C@H:37]([OH:51])[C@@H:18]([CH3:3])[O:61]2)[CH:11]=[C:23]2[CH:9]=[C:22]3[CH2:10][C@H:24]4[C@H:42]([O:60][CH3:8])[C:41]([OH:55])=[C:33]([C:17]([CH3:2])=[O:48])[C:44](=[O:57])[C@@:47]4([O:68][C@H:31]4[CH2:14][C@@H:28]([O:66][C@H:30]5[CH2:13][C@@H:27]([O:67][C@H:32]6[CH2:15][C@:46]([CH3:7])([OH:59])[C@H:43]([OH:56])[C@@H:21]([CH3:6])[O:64]6)[C@@H:38]([OH:52])[C@@H:19]([CH3:4])[O:62]5)[C@H:39]([OH:53])[C@@H:20]([CH3:5])[O:63]4)[C:45](=[O:58])[C:35]3=[C:40]([OH:54])[C:34]2=[C:36]1[OH:50] |
|