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ScientificNameLabel
Myricetin-3-O-glucuronide
PHCD compound ID : 3219
Chemical Names :
Myricetin-3-O-glucuronide , myricetin 3-O-glucuronide
Molecular Formula : C21H18O14
Molecular Weight : 494.069655
More Details :
Names & Synonyms: (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid , (2S,3S,4S,5R,6S)-6-[[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid , (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid , (2S,3S,4S,5R,6S)-6-[5,7-bis(oxidanyl)-4-oxidanylidene-2-[3,4,5-tris(oxidanyl)phenyl]chromen-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid , (2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-4-keto-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Smiles: Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O
InChi : InChI=1S/C21H18O14/c22-6-3-7(23)11-10(4-6)33-17(5-1-8(24)12(26)9(25)2-5)18(13(11)27)34-21-16(30)14(28)15(29)19(35-21)20(31)32/h1-4,14-16,19,21-26,28-30H,(H,31,32)/t14-,15-,16+,19-,21+/m0/s1
InChi Key : InChIKey=MBWOCQLTCWTIJE-ZUGPOPFOSA-N
PubChem ID : 5487413
Rotatable bond count : 4 Rule of five : 2
Hydrogen bond acceptor count : 14 Ionization potential : 9.392077
Hydrogen bond donor count : 9 Electric dipole moment : 8.879
XLogP : 0.604 VDW volume : 399.881347
Molecular weight : 494.069655 HOMO-LUMO gap : 7.991000
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'
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'
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