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ScientificNameLabel
Delphinidin 3-O-glucoside
PHCD compound ID : 4429
Chemical Names :
Delphinidin 3-O-glucoside , Delphinidin-3-O-glucoside
Molecular Formula : C21H21O12
Molecular Weight : 465.103301
More Details :
Names & Synonyms: (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol
Smiles: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2cc(O)c(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1
InChi Key : InChIKey=XENHPQQLDPAYIJ-PEVLUNPASA-O
PubChem ID : 443650
Rotatable bond count : 4 Rule of five : 2
Hydrogen bond acceptor count : 11 Ionization potential : 12.108247
Hydrogen bond donor count : 9 Electric dipole moment : 9.839
XLogP : 1.009 VDW volume : 375.355581
Molecular weight : 465.103301 HOMO-LUMO gap : 6.303000
Herb list :
Refrences & Litretures:
  
658.      Journal:'Journal of Ethnopharmacology'      Year:'2007'      Volume:'109'      Page:'177'      DOI:'10.1016/j.jep.2006.09.006'      Title:'Punica granatum (pomegranate) and its potential for prevention and treatment of in?ammation and cancer'
700.      Journal:'Food Chemistry'      Year:'2010'      Volume:'123'      Page:'1242'      DOI:'10.1016/j.foodchem.2010.05.094'      Title:'Chemical composition and antioxidant activities of Myrtus communis L. berries extracts'
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