1.0 2020-04-02 17:38:06 UTC 2020-04-02 17:38:07 UTC FDB097259 Cyanidin 3-O-(6''-dioxalyl-glucoside) C41H81NO3 636.103 635.621645472 3-({6-[({2-[(carboxycarbonyl)oxy]-2-oxoacetyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium 3-({6-[({2-[(carboxycarbonyl)oxy]-2-oxoacetyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium CCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C41H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,39-40,43-44H,3-16,19-38H2,1-2H3,(H,42,45)/b18-17-/t39-,40?/m0/s1 ILZGEVUWFUWJOI-FXBZXWIPSA-N belongs to the class of organic compounds known as glycodepsipeptides. Glycodepsipeptides are compounds in which a carbohydrate component is linked to a depsipeptide component. Glycodepsipeptides Organic compounds Organic acids and derivatives Peptidomimetics Depsipeptides Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Anthocyanidin-3-O-glycosides Anthocyanidins Benzene and substituted derivatives Carbonyl compounds Carboxylic acid anhydrides Carboxylic acid esters Carboxylic acid salts Carboxylic acids Catechols Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Organic salts Organic zwitterions Oxacyclic compounds Oxanes Polyols Secondary alcohols Tetracarboxylic acids and derivatives 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Anthocyanidin Anthocyanidin-3-o-glycoside Anthocyanin Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid anhydride Carboxylic acid derivative Carboxylic acid ester Carboxylic acid salt Catechol Flavonoid o-glycoside Flavonoid-3-o-glycoside Glycodepsipeptide Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organic salt Organic zwitterion Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Secondary alcohol Tetracarboxylic acid or derivatives logp 2.22 ALOGPS logs -3.40 ALOGPS solubility 2.59e-01 g/l ALOGPS logp 2.55 ChemAxon pka_strongest_acidic 1.58 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-({6-[({2-[(carboxycarbonyl)oxy]-2-oxoacetyl}oxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1lambda4-chromen-1-ylium ChemAxon average_mass 636.103 ChemAxon mono_mass 635.621645472 ChemAxon smiles CCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C41H81NO3 ChemAxon inchi InChI=1S/C41H81NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-41(45)42-39(38-43)40(44)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,39-40,43-44H,3-16,19-38H2,1-2H3,(H,42,45)/b18-17-/t39-,40?/m0/s1 ChemAxon inchikey ILZGEVUWFUWJOI-FXBZXWIPSA-N ChemAxon polar_surface_area 283.01 ChemAxon refractivity 149.27 ChemAxon polarizability 52.59 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 15 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1223095 Specdb::MsMs 1223096 Specdb::MsMs 1223097 Specdb::MsMs 1338736 Specdb::MsMs 1338737 Specdb::MsMs 1338738 Blackberry Type 1 specific Rubus Milk (Cow) Type 2 specific 0.523333 0.89 0.199 uM