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Apigenin glucuronide
PHCD compound ID : 3245
Chemical Names :
Apigenin glucuronide
Molecular Formula : C21H18O11
Molecular Weight : 446.084911
More Details :
Names & Synonyms: (3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid , (3S,4S,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-7-yl]oxy]-2-oxanecarboxylic acid , (3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid , (3S,4S,6S)-6-[2-(4-hydroxyphenyl)-5-oxidanyl-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid , (3S,4S,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-7-yl]oxy-tetrahydropyran-2-carboxylic acid
Smiles: OC(=O)[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18-,19-,21+/m0/s1
InChi Key : InChIKey=JBFOLLJCGUCDQP-MFPFFRNPSA-N
PubChem ID : 44257800
Rotatable bond count : 4 Rule of five : 2
Hydrogen bond acceptor count : 11 Ionization potential : 9.426735
Hydrogen bond donor count : 6 Electric dipole moment : 7.346
XLogP : -0.011 VDW volume : 373.510666
Molecular weight : 446.084911 HOMO-LUMO gap : 8.382000
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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