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ScientificNameLabel
neohesperidoside II
PHCD compound ID : 3241
Chemical Names :
neohesperidoside II
Molecular Formula : C12H22O10
Molecular Weight : 326.121297
More Details :
Names & Synonyms: (2S,3R,4R,5R,6S)-2-methyl-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol , (2S,3R,4R,5R,6S)-2-methyl-6-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]oxy]oxane-3,4,5-triol , (2S,3R,4R,5R,6S)-2-methyl-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol , (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-6-methyl-oxane-3,4,5-triol , (2S,3R,4R,5R,6S)-2-methyl-6-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-3,4,5-triol
Smiles: OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O
InChi : InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12-/m0/s1
InChi Key : InChIKey=VSRVRBXGIRFARR-OUEGHFHCSA-N
PubChem ID : 441426
Rotatable bond count : 3 Rule of five : 1
Hydrogen bond acceptor count : 10 Ionization potential : 10.194382
Hydrogen bond donor count : 7 Electric dipole moment : 1.555
XLogP : -2.96 VDW volume : 279.297624
Molecular weight : 326.121297 HOMO-LUMO gap : 11.149000
Herb list :
Refrences & Litretures:
  
443.      Journal:'Food Chemistry'      Year:'2015'      Volume:'166'      Page:'179'      DOI:'10.1016/j.foodchem.2014.06.011'      Title:'HPLC–DAD–ESI-MS/MS screening of bioactive components from Rhus coriaria L. (Sumac) fruits'
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