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Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside

PubChem CID: 157009775

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Compound Synonyms Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside
Topological Polar Surface Area 422.0
Hydrogen Bond Donor Count 15.0
Inchi Key CSWCMIODPBATKN-PPJFJRRFSA-O
Rotatable Bond Count 19.0
Synonyms Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside)-5-glucoside
Heavy Atom Count 79.0
Compound Name Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside
Description Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside is a member of the class of compounds known as flavonoid 3-o-p-coumaroyl glycosides. Flavonoid 3-o-p-coumaroyl glycosides are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside can be found in radish and sweet potato, which makes cyanidin 3-(6''-caffeyl-6'''-ferulylsophoroside) 5-glucoside a potential biomarker for the consumption of these food products.
Exact Mass 1111.29
Formal Charge 1.0
Monoisotopic Mass 1111.29
Isotope Atom Count 0.0
Molecular Complexity 2000.0
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1112.0
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 15.0
Iupac Name [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 2.0
Inchi InChI=1S/C52H54O27/c1-70-33-13-22(3-8-28(33)57)5-11-39(61)71-19-36-41(63)44(66)47(69)51(77-36)79-49-45(67)42(64)37(20-72-38(60)10-4-21-2-7-26(55)29(58)12-21)78-52(49)75-34-17-25-31(73-48(34)23-6-9-27(56)30(59)14-23)15-24(54)16-32(25)74-50-46(68)43(65)40(62)35(18-53)76-50/h2-17,35-37,40-47,49-53,62-69H,18-20H2,1H3,(H5-,54,55,56,57,58,59,60,61)/p+1/t35-,36-,37-,40-,41-,42-,43+,44+,45+,46-,47-,49-,50-,51+,52+/m1/s1
Smiles COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC4=C([O+]=C5C=C(C=C(C5=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C7=CC(=C(C=C7)O)O)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O)O)O)O
Defined Bond Stereocenter Count 2.0
Molecular Formula C52H55O27+

  • 1. Outgoing r'ship FOUND_IN to/from Ipomoea Batatas (Plant) Rel Props:Source_db:fooddb_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all
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