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ScientificNameLabel
Glucoiberin
PHCD compound ID : 3629
Chemical Names :
Glucoiberin
Molecular Formula : C11H21N1O10S3
Molecular Weight : 423.032759
More Details :
Names & Synonyms: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1E)-4-methylsulfinyl-N-sulfooxy-butanimidothioate , (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioic 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] (1E)-4-methylsulfinyl-N-sulfooxybutanimidothioate , [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1E)-4-methylsulfinyl-N-sulfooxy-butanimidothioate , (1E)-4-methylsulfinyl-N-sulfoxy-thiobutyrimidic 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)/CCC[S@](=O)C)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C11H21NO10S3/c1-24(17)4-2-3-7(12-22-25(18,19)20)23-11-10(16)9(15)8(14)6(5-13)21-11/h6,8-11,13-16H,2-5H2,1H3,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+,24-/m1/s1
InChi Key : InChIKey=PHYYADMVYQURSX-MBJPBQKVSA-N
PubChem ID : 9548622
Rotatable bond count : 9 Rule of five : 0
Hydrogen bond acceptor count : 9 Ionization potential : 8.914787
Hydrogen bond donor count : 5 Electric dipole moment : 6.965
XLogP : -3.29 VDW volume : 338.245472
Molecular weight : 423.032759 HOMO-LUMO gap : 8.095000
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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