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Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside

PubChem CID: 131752297

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Compound Synonyms Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside, CHEBI:180830, Petunidin-3-coumarylglucoside-5-glucoside, XP182626, 3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+), 3-O-[4-Hydroxycinnamoyl-(->6)-b-D-glucopyranoside], 5-O-b-D-glucopyranoside, [(2R,3S,4S,5R,6S)-6-[5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, 51939-65-2
Topological Polar Surface Area 256.0
Hydrogen Bond Donor Count 9.0
Inchi Key UYFNRLODXGXIBD-VEMHFVEPSA-O
Rotatable Bond Count 12.0
Synonyms 3-O-[4-Hydroxycinnamoyl-(->6)-b-D-glucopyranoside], 5-O-b-D-glucopyranoside, 3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+), 3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+), 3-O-[4-Hydroxycinnamoyl-(->6)-b-D-glucopyranoside], 5-O-b-D-glucopyranoside, Peonidin 3-(6''-p-coumarylglucoside)-5-glucoside
Heavy Atom Count 55.0
Compound Name Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside
Description Isolated from concord grapes. Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside is found in fruits and common grape.
Exact Mass 769.234
Formal Charge 1.0
Monoisotopic Mass 769.234
Isotope Atom Count 0.0
Molecular Complexity 1250.0
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 769.7
Database Name fooddb_chem_all;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 8.0
Iupac Name [(2R,3S,4S,5R,6S)-6-[5-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 1.0
Inchi InChI=1S/C38H40O17/c1-17-31(44)32(45)28(15-39)54-37(17)52-25-13-21(41)12-24-22(25)14-27(36(51-24)19-6-9-23(42)26(11-19)49-2)53-38-35(48)34(47)33(46)29(55-38)16-50-30(43)10-5-18-3-7-20(40)8-4-18/h3-14,17,28-29,31-35,37-39,44-48H,15-16H2,1-2H3,(H2-,40,41,42,43)/p+1/t17?,28?,29-,31-,32-,33-,34+,35-,37-,38-/m1/s1
Smiles CC1[C@H]([C@@H](C(O[C@H]1OC2=CC(=CC3=[O+]C(=C(C=C23)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)OC)O)CO)O)O
Defined Bond Stereocenter Count 1.0
Molecular Formula C38H41O17+

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