1.0 2010-04-08 22:15:26 UTC 2019-11-26 03:19:48 UTC FDB021044 Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside Isolated from red cabbage (Brassica oleracea variety Red Danish). Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside is found in brassicas. Cyanidin 3-[6-(4-glucosylcoumaryl)sophoroside] 5-glucoside C48H57O28 1081.9494 1081.30363624 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium 107480-92-2 OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)OC2OC2=C([O+]=C3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54)/p+1/b8-3+ JSIMVXMJRFINRS-FPYGCLRLSA-O belongs to the class of organic compounds known as anthocyanidin 3-o-6-p-coumaroyl glycosides. These are anthocyanidin 3-O-glycosides where the carbohydrate moiety is esterified at the C6 position with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Anthocyanidin 3-O-6-p-coumaroyl glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidin-3-O-glycosides Anthocyanidin-5-O-glycosides Anthocyanidins Carbonyl compounds Catechols Cinnamic acid esters Disaccharides Enoate esters Fatty acid esters Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Anthocyanidin Anthocyanidin 3-o-6-p-coumaroyl-glycoside Anthocyanidin-3-o-glycoside Anthocyanidin-5-o-glycoside Anthocyanin Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Disaccharide Enoate ester Fatty acid ester Fatty acyl Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Styrene logp 0.21 ALOGPS logs -3.03 ALOGPS solubility 1.04e+00 g/l ALOGPS logp -3.6 ChemAxon pka_strongest_acidic 6.65 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2E)-3-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium ChemAxon average_mass 1081.9494 ChemAxon mono_mass 1081.30363624 ChemAxon smiles OCC1OC(OC2C(O)C(O)C(COC(=O)\C=C\C3=CC=C(OC4OC(CO)C(O)C(O)C4O)C=C3)OC2OC2=C([O+]=C3C=C(O)C=C(OC4OC(CO)C(O)C(O)C4O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C48H57O28 ChemAxon inchi InChI=1S/C48H56O28/c49-13-27-32(56)36(60)40(64)45(72-27)68-20-5-1-17(2-6-20)3-8-31(55)67-16-30-35(59)39(63)44(76-47-42(66)38(62)34(58)29(15-51)74-47)48(75-30)71-26-12-21-24(69-43(26)18-4-7-22(53)23(54)9-18)10-19(52)11-25(21)70-46-41(65)37(61)33(57)28(14-50)73-46/h1-12,27-30,32-42,44-51,56-66H,13-16H2,(H2-,52,53,54)/p+1/b8-3+ ChemAxon inchikey JSIMVXMJRFINRS-FPYGCLRLSA-O ChemAxon polar_surface_area 457.19 ChemAxon refractivity 254.51 ChemAxon polarizability 104.91 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 26 ChemAxon donor_count 17 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 311023 Specdb::MsMs 311024 Specdb::MsMs 311025 Specdb::MsMs 2386280 Specdb::MsMs 2386281 Specdb::MsMs 2386282 Specdb::NmrOneD 44942 Specdb::NmrOneD 44943 Specdb::NmrOneD 44944 Specdb::NmrOneD 44945 Specdb::NmrOneD 44946 Specdb::NmrOneD 44947 Specdb::NmrOneD 44948 Specdb::NmrOneD 44949 Specdb::NmrOneD 44950 Specdb::NmrOneD 44951 Specdb::NmrOneD 44952 Specdb::NmrOneD 44953 Specdb::NmrOneD 44954 Specdb::NmrOneD 44955 Specdb::NmrOneD 44956 Specdb::NmrOneD 44957 Specdb::NmrOneD 44958 Specdb::NmrOneD 44959 Specdb::NmrOneD 44960 Specdb::NmrOneD 44961 HMDB41155 #<Reference:0x000055ce32a53c40> Brassicas Unknown generic 3705