1.02010-04-08 22:04:30 UTC2019-11-26 02:54:37 UTCFDB0002661,2-Diferuloylgentiobiose1,2-diferuloylgentiobiose is a member of the class of compounds known as hydroxycinnamic acid glycosides. Hydroxycinnamic acid glycosides are glycosylated hydoxycinnamic acids derivatives. 1,2-diferuloylgentiobiose is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,2-diferuloylgentiobiose can be found in broccoli, which makes 1,2-diferuloylgentiobiose a potential biomarker for the consumption of this food product. C32H38O17694.6339694.21089979(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateCOC1=CC(\C=C\C(=O)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]2OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1OInChI=1S/C32H38O17/c1-43-19-11-15(3-7-17(19)34)5-9-23(36)48-30-28(41)26(39)22(14-45-31-29(42)27(40)25(38)21(13-33)46-31)47-32(30)49-24(37)10-6-16-4-8-18(35)20(12-16)44-2/h3-12,21-22,25-35,38-42H,13-14H2,1-2H3/b9-5+,10-6+/t21-,22-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1DTGPXHDRUSYIIK-ANORCUJWSA-N belongs to the class of organic compounds known as hydroxycinnamic acid glycosides. These are glycosylated hydoxycinnamic acids derivatives.Hydroxycinnamic acid glycosidesOrganic compoundsPhenylpropanoids and polyketidesCinnamic acids and derivativesHydroxycinnamic acids and derivativesAromatic heteromonocyclic compounds1-hydroxy-2-unsubstituted benzenoidsAcetalsAlkyl aryl ethersAnisolesCarbonyl compoundsCoumaric acids and derivativesDicarboxylic acids and derivativesDisaccharidesEnoate estersFatty acid estersHydrocarbon derivativesMethoxybenzenesMethoxyphenolsO-cinnamoyl glycosidesO-glycosyl compoundsOrganic oxidesOxacyclic compoundsOxanesPhenoxy compoundsPolyolsPrimary alcoholsSecondary alcoholsStyrenes1-hydroxy-2-unsubstituted benzenoidAcetalAlcoholAlkyl aryl etherAlpha,beta-unsaturated carboxylic esterAnisoleAromatic heteromonocyclic compoundBenzenoidCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterCinnamic acid esterCoumaric acid or derivativesDicarboxylic acid or derivativesDisaccharideEnoate esterEtherFatty acid esterFatty acylGlycosyl compoundHydrocarbon derivativeHydroxycinnamic acid glycosideMethoxybenzeneMethoxyphenolMonocyclic benzene moietyO-cinnamoyl glycosideO-glycosyl compoundOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacycleOxanePhenolPhenol etherPhenoxy compoundPolyolPrimary alcoholSecondary alcoholStyrenelogp0.82logs-3.22solubility4.19e-01 g/llogp0.44pka_strongest_acidic9.57pka_strongest_basic-3iupac(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateaverage_mass694.6339mono_mass694.21089979smilesCOC1=CC(\C=C\C(=O)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]2OC(=O)\C=C\C2=CC=C(O)C(OC)=C2)=CC=C1OformulaC32H38O17inchiInChI=1S/C32H38O17/c1-43-19-11-15(3-7-17(19)34)5-9-23(36)48-30-28(41)26(39)22(14-45-31-29(42)27(40)25(38)21(13-33)46-31)47-32(30)49-24(37)10-6-16-4-8-18(35)20(12-16)44-2/h3-12,21-22,25-35,38-42H,13-14H2,1-2H3/b9-5+,10-6+/t21-,22-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1inchikeyDTGPXHDRUSYIIK-ANORCUJWSA-Npolar_surface_area260.59refractivity164.36polarizability68.11rotatable_bond_count14acceptor_count15donor_count8physiological_charge0formal_charge0Specdb::MsMs68100Specdb::MsMs68101Specdb::MsMs68102Specdb::MsMs126057Specdb::MsMs126058Specdb::MsMs126059Specdb::MsMs3596932Specdb::MsMs3596933Specdb::MsMs3596934Specdb::MsMs3596935Specdb::MsMs3596936Specdb::MsMs3596937BroccoliType 1specificBrassica oleracea var. italica367742.65082.65082.6508mg/100 g