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8-Methylthiooctyl glucosinolate
MNXM10453 is deprecated and here replaced by MNXM726222
!!! Alternative mappings exist !!!
| Properties | Image |
|---|
| MNX_ID | MNXM726222 |
 |
| reference | chebi:80989 |
| formula | C16H31NO9S3 |
| global charge | 0 |
| mol weight | 477.623 |
| InChIKey | CWOJBEDMJKZKAB-JZYAIQKZSA-N |
| InChI | InChI=1S/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/t11-,13-,14+,15-,16+/m1/s1 |
| SMILES | CSCCCCCCCCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C16H31NO9S3/c1-27-9-7-5-3-2-4-6-8-12(17-26-29(22,23)24)28-16-15(21)14(20)13(19)11(10-18)25-16/h11,13-16,18-21H,2-10H2,1H3,(H,22,23,24)/b17-12?/t11-,13-,14+,15-,16+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][S:27][CH2:9][CH2:7][CH2:5][CH2:3][CH2:2][CH2:4][CH2:6][CH2:8][C:12](=[N:17][O:26][S:29]([OH:22])(=[O:23])=[O:24])[S:28][C@H:16]1[C@H:15]([OH:21])[C@@H:14]([OH:20])[C@H:13]([OH:19])[C@@H:11]([CH2:10][OH:18])[O:25]1 |
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| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 1 |
| in models (compartimentalized) |
0 |
|