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ScientificNameLabel
Pelargonidin 3-O-glucoside
PHCD compound ID : 4430
Chemical Names :
Pelargonidin 3-O-glucoside
Molecular Formula : C21H21O10
Molecular Weight : 433.113472
More Details :
Names & Synonyms: (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol , (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromenylium-3-yl]oxy-oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol
Smiles: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(cc2)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1
InChi Key : InChIKey=ABVCUBUIXWJYSE-GQUPQBGVSA-O
PubChem ID : 443648
Rotatable bond count : 4 Rule of five : 1
Hydrogen bond acceptor count : 9 Ionization potential : 12.365099
Hydrogen bond donor count : 7 Electric dipole moment : 5.946
XLogP : 0.313 VDW volume : 357.775128
Molecular weight : 433.113472 HOMO-LUMO gap : 6.810000
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'
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