| Properties | Image |
|---|
| MNX_ID | MNXM103740 |
 |
| reference | chebi:67979 |
| formula | C46H74O14 |
| global charge | 0 |
| mol weight | 851.084 |
| InChIKey | UMELIPOCPCVHGJ-GUQBEPFPSA-N |
| InChI | InChI=1S/C46H74O14/c1-9-10-21-56-37(54)36-33(51)32(50)35(53)39(59-36)58-29-14-15-43(6)27(42(29,4)5)13-16-45(8)28(43)12-11-24-25-22-41(2,3)17-19-46(25,20-18-44(24,45)7)40(55)60-38-34(52)31(49)30(48)26(23-47)57-38/h11,25-36,38-39,47-53H,9-10,12-23H2,1-8H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,38-,39+,43-,44+,45+,46-/m0/s1 |
| SMILES | CCCCOC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C46H74O14/c1-9-10-21-56-37(54)36-33(51)32(50)35(53)39(59-36)58-29-14-15-43(6)27(42(29,4)5)13-16-45(8)28(43)12-11-24-25-22-41(2,3)17-19-46(25,20-18-44(24,45)7)40(55)60-38-34(52)31(49)30(48)26(23-47)57-38/h11,25-36,38-39,47-53H,9-10,12-23H2,1-8H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,38-,39+,43-,44+,45+,46-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:9][CH2:10][CH2:21][O:56][C:37]([C@@H:36]1[C@@H:33]([OH:51])[C@H:32]([OH:50])[C@@H:35]([OH:53])[C@H:39]([O:58][C@H:29]2[CH2:14][CH2:15][C@@:43]3([CH3:6])[C@@H:27]([CH2:13][CH2:16][C@:45]4([CH3:8])[C@@H:28]3[CH2:12][CH:11]=[C:24]3[C@@H:25]5[CH2:22][C:41]([CH3:2])([CH3:3])[CH2:17][CH2:19][C@:46]5([C:40](=[O:55])[O:60][C@H:38]5[C@H:34]([OH:52])[C@@H:31]([OH:49])[C@H:30]([OH:48])[C@@H:26]([CH2:23][OH:47])[O:57]5)[CH2:20][CH2:18][C@:44]34[CH3:7])[C:42]2([CH3:4])[CH3:5])[O:59]1)=[O:54] |
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