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ScientificNameLabel
Nicotiflorin
PHCD compound ID : 1039
Chemical Names :
Kaempferol-3-O-rutinoside , Nicotiflorin
Molecular Formula : C27H30O15
Molecular Weight : 594.15847
More Details :
Names & Synonyms: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one , 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one , 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one , 2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one , 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone
Smiles: Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O)O
InChi : InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
InChi Key : InChIKey=RTATXGUCZHCSNG-QHWHWDPRSA-N
PubChem ID : 5318767
Rotatable bond count : 6 Rule of five : 2
Hydrogen bond acceptor count : 15 Ionization potential : 8.933193
Hydrogen bond donor count : 9 Electric dipole moment : 5.490
XLogP : -1.083 VDW volume : 502.727481
Molecular weight : 594.15847 HOMO-LUMO gap : 8.097000
Herb list :
Refrences & Litretures:
  
107.      Journal:'Journal of Food Composition and Analysis'      Year:'2010'      Volume:'23'      Page:'166'      DOI:'10.1016/j.jfca.2009.08.015'      Title:'Characterization of polyphenols, lipids and dietary ?bre from almond skins (Amygdalus communis L.)'
173.      Journal:'Food and Chemical Toxicology'      Year:'2009'      Volume:'47'      Page:'1372'      DOI:'10.1016/j.fct.2009.03.017'      Title:'Protective effect of quince (Cydonia oblonga Miller) fruit against oxidative hemolysis of human erythrocytes'
192.      Journal:'Herba Polonica'      Year:'2013'      Volume:'59'      Page:'35'      DOI:'10.2478/hepo-2013-0004'      Title:'Phenolics in the Tussilago farfara leaves'
569.      Journal:'J. Mass Spectrom'      Year:'2003'      Volume:'38'      Page:'35'      DOI:'10.1002/jms.395'      Title:'Liquid chromatographic/electrospray ionization tandem mass spectrometric study of the phenolic composition of cocoa (Theobroma cacao)'
885.      Journal:'Food Chemistry'      Year:'2010'      Volume:'120'      Page:'349'      DOI:'10.1016/j.foodchem.2009.09.063'      Title:'The importance of almond (Prunus amygdalus L.) and its by-products'
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