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ScientificNameLabel
Myricetin galloyl-hexoside
PHCD compound ID : 3211
Chemical Names :
Myricetin galloyl-hexoside
Molecular Formula : C28H24O17
Molecular Weight : 632.101349
More Details :
Names & Synonyms: [(2R,3S,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate , 3,4,5-trihydroxybenzoic acid [(2R,3S,6S)-6-[[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methyl ester , [(2R,3S,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate , [(2R,3S,6S)-6-[5,7-bis(oxidanyl)-4-oxidanylidene-2-[3,4,5-tris(oxidanyl)phenyl]chromen-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl 3,4,5-tris(oxidanyl)benzoate , 3,4,5-trihydroxybenzoic acid [(2R,3S,6S)-6-[5,7-dihydroxy-4-keto-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester
Smiles: Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@@H]1O)O)O)c1cc(O)c(c(c1)O)O
InChi : InChI=1S/C28H24O17/c29-10-5-11(30)18-16(6-10)43-25(8-1-12(31)19(35)13(32)2-8)26(22(18)38)45-28-24(40)23(39)21(37)17(44-28)7-42-27(41)9-3-14(33)20(36)15(34)4-9/h1-6,17,21,23-24,28-37,39-40H,7H2/t17-,21-,23+,24+,28+/m1/s1
InChi Key : InChIKey=FOMYLMGOSTVYEE-VLCFTIEJSA-N
PubChem ID : 44259434
Rotatable bond count : 7 Rule of five : 2
Hydrogen bond acceptor count : 17 Ionization potential : 9.156777
Hydrogen bond donor count : 11 Electric dipole moment : 0.682
XLogP : 1.802 VDW volume : 516.158084
Molecular weight : 632.101349 HOMO-LUMO gap : 7.779000
Herb list :
Refrences & Litretures:
  
443.      Journal:'Food Chemistry'      Year:'2015'      Volume:'166'      Page:'179'      DOI:'10.1016/j.foodchem.2014.06.011'      Title:'HPLC–DAD–ESI-MS/MS screening of bioactive components from Rhus coriaria L. (Sumac) fruits'
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