Identification Common Name Peonidin 3-sophoroside 5-glucoside Class Small Molecule Description Peonidin 3-sophoroside 5-glucoside is found in root vegetables. Peonidin 3-sophoroside 5-glucoside is a constituent of purple sweet potato tubers (Ipomea batatas cv. Yamagawamrasaki). Contaminant Sources Contaminant Type Not Available Chemical Structure Synonyms Value Source Peonidin 3-O-sophoroside 5-O-glucoside HMDB Peonidin 5-glucoside 3-sophoroside HMDB Peonidin 5-O-glucoside 3-O-sophoroside HMDB YGM 0b HMDB
Chemical Formula C34 H43 O21 Average Molecular Mass 787.693 g/mol Monoisotopic Mass 787.230 g/mol CAS Registry Number 79549-69-2 IUPAC Name 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium Traditional Name 3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium SMILES COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI Identifier InChI=1S/C34H42O21/c1-48-17-4-11(2-3-14(17)39)30-18(7-13-15(49-30)5-12(38)6-16(13)50-32-28(46)25(43)22(40)19(8-35)52-32)51-34-31(27(45)24(42)21(10-37)54-34)55-33-29(47)26(44)23(41)20(9-36)53-33/h2-7,19-29,31-37,40-47H,8-10H2,1H3,(H-,38,39)/p+1/t19-,20-,21-,22-,23-,24-,25+,26+,27+,28-,29-,31-,32-,33+,34-/m1/s1 InChI Key JRZVFIAPPQXNCE-HRTNZEMOSA-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 splash10-03fs-0001906200-457334bf4799f78f4673 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-0ik9-0004903000-781f67a1093d1c2a292d Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-0ik9-0425900000-d0e5c5208cf069097d47 Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 10V, Positive splash10-016r-0101206900-161694084b3baa8ffa4d Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 20V, Positive splash10-01t9-0102509600-a12bf44a2a8af536015a Spectrum Predicted LC-MS/MS Predicted LC-MS/MS Spectrum - 40V, Positive splash10-01r2-4920205100-d117625f30e86cb11c59 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 1D NMR 1H NMR Spectrum Not Available Spectrum
