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ScientificNameLabel
Petunidin-3-O-glucoside
PHCD compound ID : 4563
Chemical Names :
Petunidin-3-O-glucoside
Molecular Formula : C22H23O12
Molecular Weight : 479.118951
More Details :
Names & Synonyms: (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxy-phenyl)-5,7-dihydroxy-chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-1-benzopyrylium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol , (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[3-methoxy-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromenylium-3-yl]oxy-oxane-3,4,5-triol , (2S,3R,4S,5S,6R)-2-[[2-(3,4-dihydroxy-5-methoxy-phenyl)-5,7-dihydroxy-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)OC)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1
InChi Key : InChIKey=CCQDWIRWKWIUKK-QKYBYQKWSA-O
PubChem ID : 443651
Rotatable bond count : 5 Rule of five : 2
Hydrogen bond acceptor count : 11 Ionization potential : 11.877645
Hydrogen bond donor count : 8 Electric dipole moment : 9.205
XLogP : 0.901 VDW volume : 392.651566
Molecular weight : 479.118951 HOMO-LUMO gap : 6.159000
Herb list :
Refrences & Litretures:
  
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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