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Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside

PubChem CID: 157010042

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Compound Synonyms Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside
Topological Polar Surface Area 364.0
Hydrogen Bond Donor Count 13.0
Inchi Key LMVOIAASLVOPSW-BFROKHPDSA-O
Rotatable Bond Count 16.0
Heavy Atom Count 67.0
Compound Name Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside
Description Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside can be found in carrot and wild carrot, which makes cyanidin 3-(sinapoyl-xylosyl-glucosyl)-galactoside a potential biomarker for the consumption of these food products.
Exact Mass 949.261
Formal Charge 1.0
Monoisotopic Mass 949.261
Isotope Atom Count 0.0
Molecular Complexity 1580.0
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 949.8
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 14.0
Iupac Name [(2R,3R,4R,5R)-5-[[(2R,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Total Atom Stereocenter Count 14.0
Total Bond Stereocenter Count 1.0
Inchi InChI=1S/C43H48O24/c1-58-24-7-16(8-25(59-2)31(24)49)3-6-30(48)60-13-27-34(52)37(55)41(65-27)61-14-28-32(50)35(53)38(56)42(66-28)62-15-29-33(51)36(54)39(57)43(67-29)64-26-12-19-21(46)10-18(44)11-23(19)63-40(26)17-4-5-20(45)22(47)9-17/h3-12,27-29,32-39,41-43,50-57H,13-15H2,1-2H3,(H4-,44,45,46,47,48,49)/p+1/t27-,28-,29-,32-,33+,34+,35+,36+,37-,38-,39-,41-,42-,43-/m1/s1
Smiles COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@@H]([C@H]([C@@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)OC5=CC6=C(C=C(C=C6[O+]=C5C7=CC(=C(C=C7)O)O)O)O)O)O)O)O)O)O)O)O
Defined Bond Stereocenter Count 1.0
Molecular Formula C43H49O24+

  • 1. Outgoing r'ship FOUND_IN to/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all
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