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ScientificNameLabel
neohesperidoside I
PHCD compound ID : 3226
Chemical Names :
neohesperidoside I
Molecular Formula : C12H21O10
Molecular Weight : 325.113472
More Details :
Names & Synonyms: (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-olate , (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanolate , (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-olate , (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-olate , (2R,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-olate
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/C12H21O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-18H,2H2,1H3/q-1/t3-,4+,5-,6+,7+,8-,9+,10+,11+,12-/m0/s1
InChi Key : InChIKey=XLENAOLXCDZGHZ-OUEGHFHCSA-N
PubChem ID : 101334564
Rotatable bond count : 3 Rule of five : 1
Hydrogen bond acceptor count : 10 Ionization potential : 5.211212
Hydrogen bond donor count : 6 Electric dipole moment : 8.523
XLogP : -2.96 VDW volume : 277.979394
Molecular weight : 325.113472 HOMO-LUMO gap : 9.653000
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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