1.0 2010-04-08 22:05:01 UTC 2019-11-26 02:56:36 UTC FDB001592 Petunidin 3-(4'''-p-coumaroyl-rutinoside) Petunidin 3-(4'''-p-coumaroyl-rutinoside) is a member of the class of compounds known as anthocyanidin-3-o-glycosides. Anthocyanidin-3-o-glycosides are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Petunidin 3-(4'''-p-coumaroyl-rutinoside) is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Petunidin 3-(4'''-p-coumaroyl-rutinoside) can be found in potato, which makes petunidin 3-(4'''-p-coumaroyl-rutinoside) a potential biomarker for the consumption of this food product. C37H39O18 771.6948 771.213639444 2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-1λ⁴-chromen-1-ylium 2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-1λ⁴-chromen-1-ylium 69896-02-2 COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C37H38O18/c1-15-34(55-27(42)8-5-16-3-6-18(38)7-4-16)31(46)33(48)36(51-15)50-14-26-29(44)30(45)32(47)37(54-26)53-25-13-20-21(40)11-19(39)12-23(20)52-35(25)17-9-22(41)28(43)24(10-17)49-2/h3-13,15,26,29-34,36-37,44-48H,14H2,1-2H3,(H4-,38,39,40,41,42,43)/p+1/t15-,26+,29+,30-,31-,32+,33+,34-,36+,37+/m0/s1 GGHKWVKYMAQQGH-WVVIIYODSA-O belongs to the class of organic compounds known as anthocyanidin-5-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C5-position. Anthocyanidin-5-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 3'-O-methylated flavonoids 4'-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidin-3-O-glycosides Anthocyanidins Carboxylic acid esters Carboxylic acids Dicarboxylic acids and derivatives Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monosaccharides O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols 1,3-dicarbonyl compound 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 3p-methoxyflavonoid-skeleton 4'-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanidin-5-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Ether Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide 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 logp 2.94 ALOGPS logs -3.75 ALOGPS solubility 1.43e-01 g/l ALOGPS logp 2.52 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 2-(3,4-dihydroxy-5-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4S,5R,6S)-3,4-dihydroxy-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-1λ⁴-chromen-1-ylium ChemAxon average_mass 771.6948 ChemAxon mono_mass 771.213639444 ChemAxon smiles COC1=C(O)C(O)=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C37H39O18 ChemAxon inchi InChI=1S/C37H38O18/c1-15-34(55-27(42)8-5-16-3-6-18(38)7-4-16)31(46)33(48)36(51-15)50-14-26-29(44)30(45)32(47)37(54-26)53-25-13-20-21(40)11-19(39)12-23(20)52-35(25)17-9-22(41)28(43)24(10-17)49-2/h3-13,15,26,29-34,36-37,44-48H,14H2,1-2H3,(H4-,38,39,40,41,42,43)/p+1/t15-,26+,29+,30-,31-,32+,33+,34-,36+,37+/m0/s1 ChemAxon inchikey GGHKWVKYMAQQGH-WVVIIYODSA-O ChemAxon polar_surface_area 287.89 ChemAxon refractivity 195.14 ChemAxon polarizability 75.89 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 16 ChemAxon donor_count 10 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Specdb::MsMs 90831 Specdb::MsMs 90832 Specdb::MsMs 90833 Specdb::MsMs 154089 Specdb::MsMs 154090 Specdb::MsMs 154091 Potato Type 1 specific Solanum tuberosum 4113