1.0 2010-04-08 22:07:41 UTC 2019-11-26 03:01:43 UTC FDB007582 Malvidin 3-chlorogenic acid glucoside Malvidin 3-chlorogenic acid glucoside is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Malvidin 3-chlorogenic acid glucoside can be found in common grape, which makes malvidin 3-chlorogenic acid glucoside a potential biomarker for the consumption of this food product. C41H43O18 823.7693 823.244939572 3-{[(2S,3R,4S,5S,6R)-6-{[(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexanecarbonyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium 3-{[(2S,3R,4S,5S,6R)-6-{[(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexanecarbonyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium COC1=C(C)C(C=C)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)[C@]3(O)C[C@@H](O)[C@@H](O)[C@@H](C3)OC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C41H42O18/c1-4-20-10-21(11-28(54-3)18(20)2)38-30(14-23-25(44)12-22(42)13-29(23)57-38)58-39-37(51)36(50)35(49)32(59-39)17-55-40(52)41(53)15-27(46)34(48)31(16-41)56-33(47)8-6-19-5-7-24(43)26(45)9-19/h4-14,27,31-32,34-37,39,46,48-51,53H,1,15-17H2,2-3H3,(H3-,42,43,44,45,47)/p+1/t27-,31-,32-,34-,35-,36+,37-,39-,41+/m1/s1 HJDHBTCOFWRYMT-OJSDFYCZSA-O belongs to the class of organic compounds known as m-xylenes. These are aromatic compounds that contain a m-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 3-positions. m-Xylenes Organic compounds Benzenoids Benzene and substituted derivatives Xylenes Aromatic homomonocyclic compounds Aromatic hydrocarbons Unsaturated hydrocarbons Aromatic homomonocyclic compound Aromatic hydrocarbon Hydrocarbon M-xylene Unsaturated hydrocarbon logp 2.76 ALOGPS logs -4.30 ALOGPS solubility 4.29e-02 g/l ALOGPS logp 2.73 ChemAxon pka_strongest_acidic 6.4 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[(2S,3R,4S,5S,6R)-6-{[(1S,3R,4R,5R)-3-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexanecarbonyloxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-2-(3-ethenyl-5-methoxy-4-methylphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium ChemAxon average_mass 823.7693 ChemAxon mono_mass 823.244939572 ChemAxon smiles COC1=C(C)C(C=C)=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)[C@]3(O)C[C@@H](O)[C@@H](O)[C@@H](C3)OC(=O)\C=C\C3=CC=C(O)C(O)=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O)=CC(O)=C2 ChemAxon formula C41H43O18 ChemAxon inchi InChI=1S/C41H42O18/c1-4-20-10-21(11-28(54-3)18(20)2)38-30(14-23-25(44)12-22(42)13-29(23)57-38)58-39-37(51)36(50)35(49)32(59-39)17-55-40(52)41(53)15-27(46)34(48)31(16-41)56-33(47)8-6-19-5-7-24(43)26(45)9-19/h4-14,27,31-32,34-37,39,46,48-51,53H,1,15-17H2,2-3H3,(H3-,42,43,44,45,47)/p+1/t27-,31-,32-,34-,35-,36+,37-,39-,41+/m1/s1 ChemAxon inchikey HJDHBTCOFWRYMT-OJSDFYCZSA-O ChemAxon polar_surface_area 295.73 ChemAxon refractivity 213.23 ChemAxon polarizability 81.56 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 15 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 56349 Specdb::MsMs 56350 Specdb::MsMs 56351 Specdb::MsMs 111747 Specdb::MsMs 111748 Specdb::MsMs 111749 Common grape Type 1 specific Vitis vinifera 29760