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ScientificNameLabel
Kaempferol 3-glucuronide
PHCD compound ID : 3243
Chemical Names :
Kaempferol 3-glucuronide
Molecular Formula : C21H18O12
Molecular Weight : 462.079826
More Details :
Names & Synonyms: (2S,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid , (2S,3S,6S)-6-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-3-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid , (2S,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid , (2S,3S,6S)-6-[2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-4-oxidanylidene-chromen-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid , (2S,3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Smiles: Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O)O
InChi : InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15+,16+,19+,21-/m1/s1
InChi Key : InChIKey=FNTJVYCFNVUBOL-VFKUPZNOSA-N
PubChem ID : 44258914
Rotatable bond count : 4 Rule of five : 2
Hydrogen bond acceptor count : 12 Ionization potential : 9.249074
Hydrogen bond donor count : 7 Electric dipole moment : 5.602
XLogP : -0.092 VDW volume : 382.300893
Molecular weight : 462.079826 HOMO-LUMO gap : 8.129000
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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