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ScientificNameLabel
Epiprogoitrin
PHCD compound ID : 3628
Chemical Names :
Epiprogoitrin , Epiprogoitrine
Molecular Formula : C11H19N1O10S2
Molecular Weight : 389.045038
More Details :
Names & Synonyms: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1E,3S)-3-hydroxy-N-sulfooxy-pent-4-enimidothioate , (1E,3S)-3-hydroxy-N-sulfooxy-4-pentenimidothioic 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,3S)-3-hydroxy-N-sulfooxypent-4-enimidothioate , [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1E,3S)-3-oxidanyl-N-sulfooxy-pent-4-enimidothioate , (1E,3S)-3-hydroxy-N-sulfoxy-pent-4-enimidothioic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester
Smiles: C=C[C@H](C/C(=N\OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O
InChi : InChI=1S/C11H19NO10S2/c1-2-5(14)3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(4-13)21-11/h2,5-6,8-11,13-17H,1,3-4H2,(H,18,19,20)/b12-7+/t5-,6-,8-,9+,10-,11+/m1/s1
InChi Key : InChIKey=MYHSVHWQEVDFQT-QSKOKFRPSA-N
PubChem ID : 9576649
Rotatable bond count : 8 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 9.369771
Hydrogen bond donor count : 6 Electric dipole moment : 4.051
XLogP : -2.646 VDW volume : 317.099989
Molecular weight : 389.045038 HOMO-LUMO gap : 8.372000
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'
751.      Journal:'Phytothérapie'      Year:'2012'      Volume:'10'      Page:'238'      DOI:'10.1007/s10298-012-0717-y'      Title:'Isatis tinctoria L. Brassicaceae : le pastel des teinturiers'
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