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Gluconasturtiin
PHCD compound ID : 3635
Chemical Names :
Gluconasturtiin
Molecular Formula : C15H21N1O9S2
Molecular Weight : 423.065773
More Details :
Names & Synonyms: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 3-phenyl-N-sulfooxy-propanimidothioate , 3-phenyl-N-sulfooxypropanimidothioic 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] 3-phenyl-N-sulfooxypropanimidothioate , [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] 3-phenyl-N-sulfooxy-propanimidothioate , 3-phenyl-N-sulfoxy-thiopropionimidic 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)/CCc2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1
InChi Key : InChIKey=CKIJIGYDFNXSET-MFIRQCQASA-N
PubChem ID : 656555
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 8 Ionization potential : 9.436468
Hydrogen bond donor count : 5 Electric dipole moment : 6.066
XLogP : -0.772 VDW volume : 348.964325
Molecular weight : 423.065773 HOMO-LUMO gap : 8.344000
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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