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4-(methylthio)butyldesulfoglucosinolate
MNXM6901 is deprecated and here replaced by MNXM1372020
!!! Alternative mappings exist !!!
| Properties | Image |
|---|
| MNX_ID | MNXM1372020 |
 |
| reference | chebi:80986 |
| formula | C12H23NO6S2 |
| global charge | 0 |
| mol weight | 341.451 |
| InChIKey | WILLOUKDISBKTQ-KALKGZTMSA-N |
| InChI | InChI=1S/C12H23NO6S2/c1-20-5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)19-12/h7,9-12,14-18H,2-6H2,1H3/b13-8+/t7-,9-,10+,11-,12+/m1/s1 |
| SMILES | CSCCCC/C(=N\O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
MNX internals
| InChI (mnx) | InChI=1/C12H23NO6S2/c1-20-5-3-2-4-8(13-18)21-12-11(17)10(16)9(15)7(6-14)19-12/h7,9-12,14-18H,2-6H2,1H3/b13-8+/t7-,9-,10+,11-,12+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][S:20][CH2:5][CH2:3][CH2:2][CH2:4]/[C:8](=[N:13]\[OH:18])[S:21][C@H:12]1[C@H:11]([OH:17])[C@@H:10]([OH:16])[C@H:9]([OH:15])[C@@H:7]([CH2:6][OH:14])[O:19]1 |
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| Parent-child relations graph |
| Occurences in reactions | #reac |
|---|
| in my sandbox |
0 |
| in MNXref (generic) | 0 |
| in models (compartimentalized) |
0 |
|
Similar chemical compounds in external resources
| Identifier | Description |
|---|
CHEBI:80986
chebi:80986
WILLOUKDISBKTQ-KALKGZTMSA-N
| 4-(methylthio)butyldesulfoglucosinolate
4-Methylthiobutyl-desulfoglucosinolate
Desulfoglucoerucin
|