| Properties | Image |
|---|
| MNX_ID | MNXM6639 |
 |
| reference | metacycM:DIGLUCOACETYL-DOCOSANOATE |
| formula | C36H65O14 |
| global charge | -1 |
| mol weight | 721.902 |
| InChIKey | DYDPBEMJTPLKEJ-BNKHDULBSA-M |
| InChI | InChI=1S/C36H66O14/c1-3-4-5-6-10-13-16-19-25(20-17-14-11-8-7-9-12-15-18-21-28(39)40)47-36-34(32(44)29(41)26(22-37)48-36)50-35-33(45)31(43)30(42)27(49-35)23-46-24(2)38/h25-27,29-37,41-45H,3-23H2,1-2H3,(H,39,40)/p-1/t25?,26-,27-,29-,30-,31+,32+,33-,34-,35+,36-/m1/s1 |
| SMILES | CCCCCCCCCC(CCCCCCCCCCCC(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C36H66O14/c1-3-4-5-6-10-13-16-19-25(20-17-14-11-8-7-9-12-15-18-21-28(39)40)47-36-34(32(44)29(41)26(22-37)48-36)50-35-33(45)31(43)30(42)27(49-35)23-46-24(2)38/h25-27,29-37,41-45H,3-23H2,1-2H3,(H,39,40)/t25?,26-,27-,29-,30-,31+,32+,33-,34-,35+,36-/m1/s1 |
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| SMILES (mnx) | [CH3:1][CH2:3][CH2:4][CH2:5][CH2:6][CH2:10][CH2:13][CH2:16][CH2:19][CH:25]([CH2:20][CH2:17][CH2:14][CH2:11][CH2:8][CH2:7][CH2:9][CH2:12][CH2:15][CH2:18][CH2:21][C:28](=[O:39])[OH:40])[O:47][C@H:36]1[C@H:34]([O:50][C@H:35]2[C@H:33]([OH:45])[C@@H:31]([OH:43])[C@H:30]([OH:42])[C@@H:27]([CH2:23][O:46][C:24]([CH3:2])=[O:38])[O:49]2)[C@@H:32]([OH:44])[C@H:29]([OH:41])[C@@H:26]([CH2:22][OH:37])[O:48]1 |
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