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Sinapyl 9-O-[beta-D-apiofuranosyl(1->6)]-O-beta-D-glucopyranoside
PHCD compound ID : 4462
Chemical Names :
Sinapyl 9-O-[beta-D-apiofuranosyl(1->6)]-O-beta-D-glucopyranoside
Molecular Formula : C22H32O13
Molecular Weight : 504.184291
More Details :
Names & Synonyms: (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)allyloxy]tetrahydropyran-3,4,5-triol , (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxymethyl]-6-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol , (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol , (2R,3R,4S,5S,6R)-2-[(E)-3-(3,5-dimethoxy-4-oxidanyl-phenyl)prop-2-enoxy]-6-[[(2R,3R,4R)-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol , (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxymethyl]-6-[(E)-3-(4-hydroxy-3,5-dimethoxy-phenyl)allyloxy]tetrahydropyran-3,4,5-triol
Smiles: OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](OC/C=C/c2cc(OC)c(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C22H32O13/c1-30-12-6-11(7-13(31-2)15(12)24)4-3-5-32-20-18(27)17(26)16(25)14(35-20)8-33-21-19(28)22(29,9-23)10-34-21/h3-4,6-7,14,16-21,23-29H,5,8-10H2,1-2H3/b4-3+/t14-,16-,17+,18-,19+,20-,21-,22-/m1/s1
InChi Key : InChIKey=AZWYALFKHJLDEH-AFDHUBDESA-N
PubChem ID : 11386564
Rotatable bond count : 10 Rule of five : 2
Hydrogen bond acceptor count : 13 Ionization potential : 8.419511
Hydrogen bond donor count : 7 Electric dipole moment : 3.498
XLogP : -1.521 VDW volume : 444.825857
Molecular weight : 504.184291 HOMO-LUMO gap : 8.453000
Herb list :
Refrences & Litretures:
  
658.      Journal:'Journal of Ethnopharmacology'      Year:'2007'      Volume:'109'      Page:'177'      DOI:'10.1016/j.jep.2006.09.006'      Title:'Punica granatum (pomegranate) and its potential for prevention and treatment of in?ammation and cancer'
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