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ScientificNameLabel
Sinalbin
PHCD compound ID : 2621
Chemical Names :
Sinalbin
Molecular Formula : C14H19N1O10S2
Molecular Weight : 425.045038
More Details :
Names & Synonyms: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxy-ethanimidothioate , 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester , [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxyethanimidothioate , [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] 2-(4-hydroxyphenyl)-N-sulfooxy-ethanimidothioate , 2-(4-hydroxyphenyl)-N-sulfoxy-thioacetimidic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester
Smiles: OC[C@H]1O[C@@H](S/C(=N/OS(=O)(=O)O)/Cc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C14H19NO10S2/c16-6-9-11(18)12(19)13(20)14(24-9)26-10(15-25-27(21,22)23)5-7-1-3-8(17)4-2-7/h1-4,9,11-14,16-20H,5-6H2,(H,21,22,23)/b15-10+/t9-,11-,12+,13-,14+/m1/s1
InChi Key : InChIKey=WWBNBPSEKLOHJU-BXLHIMNRSA-N
PubChem ID : 656568
Rotatable bond count : 7 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 9.244823
Hydrogen bond donor count : 6 Electric dipole moment : 6.821
XLogP : -2.288 VDW volume : 340.458567
Molecular weight : 425.045038 HOMO-LUMO gap : 8.179000
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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