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ScientificNameLabel
Myricitrin O-gallate
PHCD compound ID : 3248
Chemical Names :
Myricitrin O-gallate
Molecular Formula : C28H24O16
Molecular Weight : 616.106435
More Details :
Names & Synonyms: [(2S,3S,5R)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] 3,4,5-trihydroxybenzoate , 3,4,5-trihydroxybenzoic acid [(2S,3S,5R)-2-[[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-1-benzopyran-3-yl]oxy]-4,5-dihydroxy-6-methyl-3-oxanyl] ester , [(2S,3S,5R)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate , [(2S,3S,5R)-2-[5,7-bis(oxidanyl)-4-oxidanylidene-2-[3,4,5-tris(oxidanyl)phenyl]chromen-3-yl]oxy-6-methyl-4,5-bis(oxidanyl)oxan-3-yl] 3,4,5-tris(oxidanyl)benzoate , 3,4,5-trihydroxybenzoic acid [(2S,3S,5R)-2-[5,7-dihydroxy-4-keto-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl] ester
Smiles: Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](C)[C@@H]([C@@H]([C@@H]1OC(=O)c1cc(O)c(c(c1)O)O)O)O)c1cc(O)c(c(c1)O)O
InChi : InChI=1S/C28H24O16/c1-8-19(35)23(39)26(43-27(40)10-4-15(33)21(37)16(34)5-10)28(41-8)44-25-22(38)18-12(30)6-11(29)7-17(18)42-24(25)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,26,28-37,39H,1H3/t8-,19+,23+,26+,28+/m1/s1
InChi Key : InChIKey=IXDHJNNHLVGCLC-DWXPHCHASA-N
PubChem ID : 44259450
Rotatable bond count : 6 Rule of five : 2
Hydrogen bond acceptor count : 16 Ionization potential : 9.046392
Hydrogen bond donor count : 10 Electric dipole moment : 5.328
XLogP : 2.505 VDW volume : 507.367858
Molecular weight : 616.106435 HOMO-LUMO gap : 7.913000
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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