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ScientificNameLabel
Ellagic acid-pentoside
PHCD compound ID : 5565
Chemical Names :
Ellagic acid-pentoside , Ellagic acid pentoside
Molecular Formula : C19H14O12
Molecular Weight : 434.048526
More Details :
Names & Synonyms: 6,7,14-trihydroxy-13-[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-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)-3,4,5-trihydroxy-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)-3,4,5-trihydroxyoxan-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)-3,4,5-trihydroxyoxan-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-tris(oxidanyl)-13-[(2S,3R,4S,5S)-3,4,5-tris(oxidanyl)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)-3,4,5-trihydroxytetrahydropyran-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: O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O
InChi : InChI=1S/C19H14O12/c20-6-1-4-9-10-5(18(27)30-15(9)12(6)23)2-8(13(24)16(10)31-17(4)26)29-19-14(25)11(22)7(21)3-28-19/h1-2,7,11,14,19-25H,3H2/t7-,11-,14+,19-/m0/s1
InChi Key : InChIKey=KNURQRIPZJJYQO-FYZLSVPNSA-N
PubChem ID : 101757026
Rotatable bond count : 2 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 9.237130
Hydrogen bond donor count : 6 Electric dipole moment : 2.132
XLogP : -0.126 VDW volume : 337.988924
Molecular weight : 434.048526 HOMO-LUMO gap : 7.629000
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'
942.      Journal:'Molecules'      Year:'2018'      Volume:'23'      Page:'1247'      DOI:'10.3390/molecules23061247'      Title:'Exploring New Antioxidant and Mineral Compounds from Nymphaea alba Wild-Grown in Danube Delta Biosphere'
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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