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Ellagic acid hexoside
PHCD compound ID : 5572
Chemical Names :
Ellagic acid hexoside
Molecular Formula : C20H16O13
Molecular Weight : 464.059091
More Details :
Names & Synonyms: 6,7,14-trihydroxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione , 6,7,14-trihydroxy-13-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione , 6,7,14-trihydroxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione , 6,7,14-trihydroxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione , 6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7,13,14-tris(oxidanyl)-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione , 6,7,14-trihydroxy-13-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-quinone
Smiles: OC[C@H]1O[C@@H](Oc2cc3c(=O)oc4c5c3c(c2O)oc(=O)c5cc(c4O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C20H16O13/c21-3-8-12(24)14(26)15(27)20(31-8)30-7-2-5-10-9-4(18(28)33-17(10)13(7)25)1-6(22)11(23)16(9)32-19(5)29/h1-2,8,12,14-15,20-27H,3H2/t8-,12-,14+,15-,20-/m1/s1
InChi Key : InChIKey=DOPSJTNYZLQUNU-XQKIPRNGSA-N
PubChem ID : 91072206
Rotatable bond count : 3 Rule of five : 2
Hydrogen bond acceptor count : 13 Ionization potential : 9.375395
Hydrogen bond donor count : 7 Electric dipole moment : 2.480
XLogP : -0.369 VDW volume : 364.075135
Molecular weight : 464.059091 HOMO-LUMO gap : 7.663000
Herb list :
Refrences & Litretures:
  
645.      Journal:'J. Agric. Food Chem'      Year:'2013'      Volume:'61'      Page:'801'      DOI:'10.1021/jf304002h'      Title:'Chemical Composition, Antioxidative and Anti-In?ammatory Activity of Extracts Prepared from Aerial Parts of Oenothera biennis L. and Oenothera paradoxa Hudziok Obtained after Seeds Cultivation'
943.      Journal:'BMC Complementary and Alternative Medicine'      Year:'2017'      Volume:'17'      Page:'52'      DOI:'10.1186/s12906-017-1561-2'      Title:'Profile of bioactive compounds in Nymphaea alba L. leaves growing in Egypt: hepatoprotective, antioxidant and anti-inflammatory activity'
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