SZZ
Summary
Name: | Sinigrin |
Formula: | C10 H17 N O9 S2 |
Formal charge: | 0 |
Formula weight: | 359.373 Da |
Component type: | D-saccharide |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.6 | [(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1~{E})-~{N}-sulfooxybut-3-enimidothioate |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1 |
InChIKey | InChI | 1.03 | PHZOWSSBXJXFOR-PTGZALFTSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@@H](SC(/CC=C)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O |
SMILES | CACTVS | 3.385 | OC[CH]1O[CH](SC(CC=C)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C=CC/C(=N\OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
SMILES | OpenEye OEToolkits | 2.0.6 | C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O |