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ScientificNameLabel
Glucoalyssin
PHCD compound ID : 3631
Chemical Names :
Glucoalyssin
Molecular Formula : C13H25N1O10S3
Molecular Weight : 451.064059
More Details :
Names & Synonyms: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1Z)-6-methylsulfinyl-N-sulfooxy-hexanimidothioate , (1Z)-6-methylsulfinyl-N-sulfooxyhexanimidothioic 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] (1Z)-6-methylsulfinyl-N-sulfooxyhexanimidothioate , [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1Z)-6-methylsulfinyl-N-sulfooxy-hexanimidothioate , (1Z)-6-methylsulfinyl-N-sulfoxy-hexanimidothioic 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)/CCCCC[S@](=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C13H25NO10S3/c1-26(19)6-4-2-3-5-9(14-24-27(20,21)22)25-13-12(18)11(17)10(16)8(7-15)23-13/h8,10-13,15-18H,2-7H2,1H3,(H,20,21,22)/b14-9-/t8-,10-,11+,12-,13+,26-/m1/s1
InChi Key : InChIKey=HUCGRJSHMZWRQQ-OPDSVKPUSA-N
PubChem ID : 9589398
Rotatable bond count : 11 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 8.749666
Hydrogen bond donor count : 5 Electric dipole moment : 3.033
XLogP : -2.574 VDW volume : 372.837441
Molecular weight : 451.064059 HOMO-LUMO gap : 7.575000
Herb list :
Refrences & Litretures:
  
507.      Journal:'Phytochemistry'      Year:'2007'      Volume:'68'      Page:'536'      DOI:'10.1016/j.phytochem.2006.11.017'      Title:'Variation of glucosinolates in vegetable crops of Brassica rapa'
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