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Peonidin 3-(6''-malonyl-glucoside) 5-glucoside

PubChem CID: 101268578

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Compound Synonyms Peonidin 3-(6''-malonyl-glucoside) 5-glucoside
Topological Polar Surface Area 293.0
Hydrogen Bond Donor Count 10.0
Inchi Key AEMHVTCADJQUIP-UPJXQTEWSA-O
Rotatable Bond Count 12.0
Heavy Atom Count 50.0
Compound Name Peonidin 3-(6''-malonyl-glucoside) 5-glucoside
Description Peonidin 3-(6''-malonyl-glucoside) 5-glucoside is a member of the class of compounds known as anthocyanidin-5-o-glycosides. Anthocyanidin-5-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Peonidin 3-(6''-malonyl-glucoside) 5-glucoside is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Peonidin 3-(6''-malonyl-glucoside) 5-glucoside can be found in garden onion, which makes peonidin 3-(6''-malonyl-glucoside) 5-glucoside a potential biomarker for the consumption of this food product.
Exact Mass 711.177
Formal Charge 1.0
Monoisotopic Mass 711.177
Isotope Atom Count 0.0
Molecular Complexity 1130.0
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 711.6
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 10.0
Iupac Name 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methoxy]propanoic acid
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Inchi InChI=1S/C31H34O19/c1-44-17-4-11(2-3-14(17)34)29-18(48-31-28(43)26(41)24(39)20(50-31)10-45-22(37)8-21(35)36)7-13-15(46-29)5-12(33)6-16(13)47-30-27(42)25(40)23(38)19(9-32)49-30/h2-7,19-20,23-28,30-32,38-43H,8-10H2,1H3,(H2-,33,34,35,36)/p+1/t19-,20-,23-,24-,25+,26+,27-,28-,30-,31-/m1/s1
Smiles COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(=O)O)O)O)O)O
Defined Bond Stereocenter Count 0.0
Molecular Formula C31H35O19+

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