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ScientificNameLabel
Glucocapparin
PHCD compound ID : 5155
Chemical Names :
Glucocapparin
Molecular Formula : C8H15N1O9S2
Molecular Weight : 333.018823
More Details :
Names & Synonyms: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1Z)-N-sulfooxyethanimidothioate , (1Z)-N-sulfooxyethanimidothioic 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)-N-sulfooxyethanimidothioate , [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxyethanimidothioate , [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1Z)-N-sulfooxyethanimidothioate , (1Z)-N-sulfoxythioacetimidic 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)/C)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C8H15NO9S2/c1-3(9-18-20(14,15)16)19-8-7(13)6(12)5(11)4(2-10)17-8/h4-8,10-13H,2H2,1H3,(H,14,15,16)/b9-3-/t4-,5-,6+,7-,8+/m1/s1
InChi Key : InChIKey=UBTOEGCOMHAXGV-VECAIYLJSA-N
PubChem ID : 21600408
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 8 Ionization potential : 9.215316
Hydrogen bond donor count : 5 Electric dipole moment : 2.311
XLogP : -2.485 VDW volume : 259.058267
Molecular weight : 333.018823 HOMO-LUMO gap : 8.386000
Herb list :
Refrences & Litretures:
  
818.      Journal:'International Journal of Phytomedicine'      Year:'2010'      Volume:'2'      Page:'10'      DOI:'10.5138/ijpm.2010.0975.0185.02002'      Title:'Phytochemical and pharmacological Potential of Kair (Capparis Decidua)'
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