Identification Common Name Peonidin 3-diglucoside 5-glucoside Class Small Molecule Description Peonidin 3-diglucoside 5-glucoside is a polyphenol metabolite detected in biological fluids (PMID: 20428313). Contaminant Sources FooDB Chemicals
HMDB Contaminants - Urine Contaminant Type Not Available Chemical Structure Synonyms Value Source Peonidin 3-O-diglucoside 5-O-glucoside HMDB
Chemical Formula C34 H43 O21 Average Molecular Mass 787.693 g/mol Monoisotopic Mass 787.230 g/mol CAS Registry Number Not Available IUPAC Name 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium Traditional Name 7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium SMILES COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1 InChI Identifier InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)38)31-18(7-13-15(50-31)5-12(37)6-16(13)51-33-29(46)26(43)23(40)20(9-36)54-33)52-34-30(47)27(44)24(41)21(55-34)10-49-32-28(45)25(42)22(39)19(8-35)53-32/h2-7,19-30,32-36,39-47H,8-10H2,1H3,(H-,37,38)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,30-,32-,33-,34-/m1/s1 InChI Key CTPVRNHONLVYJU-ZZEFOAGVSA-O Spectra Spectra Spectrum Type Description Splash Key View Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_4) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_6) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_8) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_9) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_10) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_12) - 70eV, Positive Not Available Spectrum Predicted GC-MS Predicted GC-MS Spectrum - GC-MS (TMS_1_13) - 70eV, Positive Not Available Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-0o91-0013907300-824a4f106737da1dffbd Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0w29-0118904000-57a8221b57582c2ccc07 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0w29-0549301000-842ac52b4bbda3f1d622 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-016r-0000104900-5194def8646b8f19b89b Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0fvr-2302206900-2328baba429b80bcb0d5 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0002-1900712000-b2dc6dff37cff432d404 Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum 1D NMR 1H NMR Spectrum Not Available Spectrum 1D NMR 13C NMR Spectrum Not Available Spectrum
