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ScientificNameLabel
delphinidin 3-O-(2"-galloylgalactoside)
PHCD compound ID : 5586
Chemical Names :
delphinidin 3-O-(2"-galloylgalactoside)
Molecular Formula : C28H25O16
Molecular Weight : 617.11426
More Details :
Names & Synonyms: [(2R,3R,5R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate , 3,4,5-trihydroxybenzoic acid [(2R,3R,5R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl] ester , [(2R,3R,5R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate , [(2R,3R,5R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trihydroxybenzoate , [(2R,3R,5R)-2-[5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromenylium-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl] 3,4,5-tris(oxidanyl)benzoate , 3,4,5-trihydroxybenzoic acid [(2R,3R,5R)-2-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl] ester
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)OC(=O)c1cc(O)c(c(c1)O)O
InChi : InChI=1S/C28H24O16/c29-8-20-23(38)24(39)26(44-27(40)10-3-16(34)22(37)17(35)4-10)28(43-20)42-19-7-12-13(31)5-11(30)6-18(12)41-25(19)9-1-14(32)21(36)15(33)2-9/h1-7,20,23-24,26,28-29,38-39H,8H2,(H7-,30,31,32,33,34,35,36,37,40)/p+1/t20-,23+,24+,26-,28+/m1/s1
InChi Key : InChIKey=DPASDXFUYSHIAA-QTICRQIJSA-O
PubChem ID : 44256870
Rotatable bond count : 7 Rule of five : 2
Hydrogen bond acceptor count : 15 Ionization potential : 11.033394
Hydrogen bond donor count : 11 Electric dipole moment : 13.725
XLogP : 2.364 VDW volume : 497.786087
Molecular weight : 617.11426 HOMO-LUMO gap : 5.600000
Herb list :
Refrences & Litretures:
  
944.      Journal:'The Journal of Horticultural Science and Biotechnology'      Year:'2001'      Volume:'76'      Page:'213'      DOI:'10.1080/14620316.2001.11511353'      Title:'Cyanidin 3-(6 99-acetylgalactoside) and other anthocyanins fromreddish leaves of the water lily, Nymphaea alba'
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