1.0 2010-04-08 22:04:25 UTC 2020-02-24 19:10:06 UTC FDB000052 Pinotin A Isolated from red wine including Pinotage (CCD). Pinotin A is found in grape wine and common grape. Malvidin 3-glucoside-4-vinylcatechol Malvidin 3-O-glucoside caffeic acid Malvidin 3-O-glucoside caffeic adduct C31H29O14 625.5536 625.155730636 7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium 663910-41-6 [H][C@]1(CO)O[C@@]([H])(OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(OC)=C(O)C(OC)=C2)=C34)C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,37-39H,11H2,1-2H3,(H3-,33,34,35,36)/p+1/t23-,26-,27+,28-,31+/m1/s1 RFTHDRVOYDHSOC-BGXVWEPQSA-O belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. Coumaric acid esters Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids Acetals Cinnamic acid esters Coumaric acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-benzoquinones O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Styrenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Coumaric acid ester Coumaric acid or derivatives Cyclic ketone Enoate ester Fatty acid ester Fatty acyl Glycosyl compound Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-benzoquinone O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Quinone Secondary alcohol Styrene logp 2.63 ALOGPS logs -3.80 ALOGPS solubility 1.04e-01 g/l ALOGPS logp 0.99 ChemAxon pka_strongest_acidic 4.72 ChemAxon pka_strongest_basic -3 ChemAxon iupac 7-(3,4-dihydroxyphenyl)-11-hydroxy-3-(4-hydroxy-3,5-dimethoxyphenyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2lambda4,8-dioxatricyclo[7.3.1.0^{5,13}]trideca-1(13),2,4,6,9,11-hexaen-2-ylium ChemAxon average_mass 625.5536 ChemAxon mono_mass 625.155730636 ChemAxon smiles [H][C@]1(CO)O[C@@]([H])(OC2=C3C=C(OC4=CC(O)=CC([O+]=C2C2=CC(OC)=C(O)C(OC)=C2)=C34)C2=CC=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O ChemAxon formula C31H29O14 ChemAxon inchi InChI=1S/C31H28O14/c1-40-21-6-13(7-22(41-2)25(21)36)29-30(45-31-28(39)27(38)26(37)23(11-32)44-31)15-10-18(12-3-4-16(34)17(35)5-12)42-19-8-14(33)9-20(43-29)24(15)19/h3-10,23,26-28,31-32,37-39H,11H2,1-2H3,(H3-,33,34,35,36)/p+1/t23-,26-,27+,28-,31+/m1/s1 ChemAxon inchikey RFTHDRVOYDHSOC-BGXVWEPQSA-O ChemAxon polar_surface_area 221.13 ChemAxon refractivity 164.73 ChemAxon polarizability 61.97 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 71232 Specdb::MsMs 71233 Specdb::MsMs 71234 Specdb::MsMs 129867 Specdb::MsMs 129868 Specdb::MsMs 129869 Specdb::MsMs 2984720 Specdb::MsMs 2984721 Specdb::MsMs 2984722 Specdb::CMs 18313 Specdb::CMs 41219 Specdb::CMs 565332 Specdb::CMs 565333 Specdb::CMs 565334 Specdb::CMs 565335 Specdb::CMs 565336 Specdb::CMs 565337 Specdb::CMs 565338 Specdb::CMs 565339 Specdb::CMs 565340 Specdb::CMs 565341 Specdb::CMs 565342 Specdb::CMs 565343 Specdb::CMs 565344 Specdb::CMs 565345 Specdb::CMs 565346 Specdb::CMs 565347 Specdb::CMs 565348 Specdb::CMs 565349 Specdb::CMs 565350 Specdb::CMs 565351 Specdb::CMs 565352 Specdb::CMs 565353 Specdb::CMs 565354 HMDB29240 #<Reference:0x00007f08c6a15d80> Common grape Type 1 specific Vitis vinifera 29760 Grape wine Type 2 specific 0.2263 0.226299997 0.226299997 mg/100 g