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ScientificNameLabel
Quercetin-3-robinobioside
PHCD compound ID : 3898
Chemical Names :
Quercetin-3-robinobioside
Molecular Formula : C27H30O16
Molecular Weight : 610.153385
More Details :
Names & Synonyms: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one , 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[[(2S,5R)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one , 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one , 2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,5R)-6-[[(2R,4S,5R)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one , 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,5R)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone
Smiles: Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](C)[C@@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@@H]1O)O)O)c1ccc(c(c1)O)O
InChi : InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15-,17+,18+,20+,21+,22-,23+,26-,27+/m1/s1
InChi Key : InChIKey=IKGXIBQEEMLURG-SJYYLXIPSA-N
PubChem ID : 44259100
Rotatable bond count : 6 Rule of five : 2
Hydrogen bond acceptor count : 16 Ionization potential : 9.089621
Hydrogen bond donor count : 10 Electric dipole moment : 4.673
XLogP : -0.735 VDW volume : 511.517708
Molecular weight : 610.153385 HOMO-LUMO gap : 7.827000
Herb list :
Refrences & Litretures:
  
531.      Journal:'J. Agric. Food Chem'      Year:'2013'      Volume:'61'      Page:'3351'      DOI:'10.1021/jf4007032'      Title:'The Jujube (Ziziphus Jujuba Mill.) Fruit: A Review of Current Knowledge of Fruit Composition and Health Bene?ts'
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