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ScientificNameLabel
Sinigrin
PHCD compound ID : 2620
Chemical Names :
Sinigrin
Molecular Formula : C10H16K1N1O9S2
Molecular Weight : 358.026648
More Details :
Names & Synonyms: potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylbut-3-enylideneamino] sulfate , potassium;[(E)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]thio]but-3-enylideneamino] sulfate , potassium;[(E)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate , potassium;[(E)-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbut-3-enylideneamino] sulfate , potassium;[(E)-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]but-3-enylideneamino] sulfate
Smiles: C=CC/C(=N\OS(=O)(=O)[O-])/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O.[K+]
InChi : InChI=1S/C10H17NO9S2.K/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);/q;+1/p-1/b11-6+;/t5-,7-,8+,9-,10+;/m1./s1
InChi Key : InChIKey=QKFAFSGJTMHRRY-OCFLFPRFSA-M
PubChem ID : 23682211
Rotatable bond count : 7 Rule of five : 0
Hydrogen bond acceptor count : 8 Ionization potential : 9.783031
Hydrogen bond donor count : 4 Electric dipole moment : 8.384
XLogP : -1.84 VDW volume : 289.695548
Molecular weight : 358.026648 HOMO-LUMO gap : 8.682000
Herb list :
Refrences & Litretures:
  
305.      Journal:'Eur Food Res Technol'      Year:'2000'      Volume:'210'      Page:'196'      DOI:''      Title:'Decomposition of sinigrin by methanol/ammonia/water treatment in model systems and mustard (Brassica nigra L.) seed meal'
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