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ScientificNameLabel
Glucoerucin
PHCD compound ID : 3633
Chemical Names :
Glucoerucin
Molecular Formula : C12H23N1O9S3
Molecular Weight : 421.053494
More Details :
Names & Synonyms: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] 5-methylsulfanyl-N-sulfooxy-pentanimidothioate , 5-(methylthio)-N-sulfooxypentanimidothioic 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] 5-methylsulfanyl-N-sulfooxypentanimidothioate , [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] 5-methylsulfanyl-N-sulfooxy-pentanimidothioate , 5-(methylthio)-N-sulfoxy-thiovalerimidic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester
Smiles: CSCCCC/C(=N\OS(=O)(=O)O)/S[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChi : InChI=1S/C12H23NO9S3/c1-23-5-3-2-4-8(13-22-25(18,19)20)24-12-11(17)10(16)9(15)7(6-14)21-12/h7,9-12,14-17H,2-6H2,1H3,(H,18,19,20)/b13-8+/t7-,9-,10+,11-,12+/m1/s1
InChi Key : InChIKey=GKUMMDFLKGFCKH-KALKGZTMSA-N
PubChem ID : 656539
Rotatable bond count : 10 Rule of five : 0
Hydrogen bond acceptor count : 8 Ionization potential : 8.596234
Hydrogen bond donor count : 5 Electric dipole moment : 4.359
XLogP : -0.903 VDW volume : 346.751229
Molecular weight : 421.053494 HOMO-LUMO gap : 7.818000
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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