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Digalactosylceramidesulfate
MNXM91564 is deprecated and here replaced by MNXM1104623
!!! Alternative mappings exist !!!
| Properties | Image |
|---|
| MNX_ID | MNXM1104623 |
 |
| reference | biggM:digalsgalside_hs |
| formula | C31H55NO16S* |
| global charge | -1 |
| mol weight | |
| InChIKey | |
| InChI | |
| SMILES | [*]C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC |
MNX internals
| InChI (mnx) | InChI=1/C32H59NO16S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(37)21(33-20(2)36)19-45-31-27(40)26(39)29(24(18-35)47-31)48-32-28(41)30(49-50(42,43)44)25(38)23(17-34)46-32/h15-16,21-32,34-35,37-41H,3-14,17-19H2,1-2H3,(H,33,36)(H,42,43,44)/b16-15+/t21-,22+,23+,24+,25-,26+,27+,28+,29-,30-,31+,32+/m0/s1/i2+1 |
 |
| SMILES (mnx) | [CH3:1][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]/[CH:15]=[CH:16]/[C@H:22]([C@H:21]([CH2:19][O:45][C@H:31]1[C@H:27]([OH:40])[C@@H:26]([OH:39])[C@@H:29]([O:48][C@@H:32]2[C@H:28]([OH:41])[C@@H:30]([O:49][S:50]([OH:42])(=[O:43])=[O:44])[C@@H:25]([OH:38])[C@@H:23]([CH2:17][OH:34])[O:46]2)[C@@H:24]([CH2:18][OH:35])[O:47]1)[N:33]=[C:20]([13CH3:2])[OH:36])[OH:37] |
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| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 3 |
| in models (compartimentalized) |
5 |
|