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Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside

PubChem CID: 157009808

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Compound Synonyms Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside
Topological Polar Surface Area 349.0
Hydrogen Bond Donor Count 14.0
Inchi Key SETBQKBFKLYAIX-AVFAFASWSA-O
Rotatable Bond Count 14.0
Synonyms Cyanidin 7-(3-glucosyl-6-malonylglucoside)-4'-glucoside
Heavy Atom Count 60.0
Compound Name Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside
Description Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside can be found in garden onion, which makes cyanidin 7-(3-glucosyl-6-malonylglucoside) 4'-glucoside a potential biomarker for the consumption of this food product.
Exact Mass 855.256
Formal Charge 1.0
Monoisotopic Mass 855.256
Isotope Atom Count 0.0
Molecular Complexity 1410.0
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 855.8
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 15.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[3,5-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromenylium-7-yl]oxy-3,5-dihydroxy-6-(4-hydroxypenta-1,4-dien-2-yloxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 0.0
Inchi InChI=1S/C38H46O22/c1-13(41)5-14(2)53-12-25-28(47)35(60-37-32(51)30(49)27(46)24(11-40)58-37)33(52)38(59-25)54-16-7-18(42)17-9-20(44)34(55-22(17)8-16)15-3-4-21(19(43)6-15)56-36-31(50)29(48)26(45)23(10-39)57-36/h3-4,6-9,23-33,35-40,45-52H,1-2,5,10-12H2,(H3-,41,42,43,44)/p+1/t23-,24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,35+,36-,37+,38-/m1/s1
Smiles C=C(CC(=C)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C=C(C(=[O+]C3=C2)C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
Defined Bond Stereocenter Count 0.0
Molecular Formula C38H47O22+

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