1.0 2010-04-08 22:15:26 UTC 2019-11-26 03:19:48 UTC FDB021043 Alatanin 1 Isolated from purple yam tubers (Dioscorea alata). Alatanin 1 is found in root vegetables. Alatanin 1 Cyanidin 3-(4-sinapoylgentiobioside) C38H41O20 817.7201 817.219118752 3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium 3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium 131189-50-9 COC1=CC(\C=C\C(=O)OC2C(CO)OC(OCC3OC(OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(O)C2O)=CC(OC)=C1O InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)45)3-6-28(44)58-36-26(13-39)56-37(34(50)32(36)48)53-14-27-30(46)31(47)33(49)38(57-27)55-25-12-18-20(42)10-17(40)11-22(18)54-35(25)16-4-5-19(41)21(43)9-16/h3-12,26-27,30-34,36-39,46-50H,13-14H2,1-2H3,(H4-,40,41,42,43,44,45)/p+1 LJRPBUHSDYCLFX-UHFFFAOYSA-O belongs to the class of organic compounds known as anthocyanidin-3-o-glycosides. These are phenolic compounds containing one anthocyanidin moiety which is O-glycosidically linked to a carbohydrate moiety at the C3-position. Anthocyanidin-3-O-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 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Anthocyanidins Carbonyl compounds Catechols Cinnamic acid esters Coumaric acids and derivatives Dimethoxybenzenes Disaccharides Enoate esters Fatty acid esters Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxyphenols Monocarboxylic acids and derivatives O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Anthocyanidin Anthocyanidin-3-o-glycoside Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Dimethoxybenzene Disaccharide Enoate ester Ether Fatty acid ester Fatty acyl Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid M-dimethoxybenzene Methoxybenzene Methoxyphenol 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 Phenoxy compound Polyol Primary alcohol Secondary alcohol Styrene logp 2.30 ALOGPS logs -3.54 ALOGPS solubility 2.45e-01 g/l ALOGPS logp 1.18 ChemAxon pka_strongest_acidic 6.39 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac 3-[(6-{[(3,4-dihydroxy-5-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-6-(hydroxymethyl)oxan-2-yl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-1λ⁴-chromen-1-ylium ChemAxon average_mass 817.7201 ChemAxon mono_mass 817.219118752 ChemAxon smiles COC1=CC(\C=C\C(=O)OC2C(CO)OC(OCC3OC(OC4=CC5=C(O)C=C(O)C=C5[O+]=C4C4=CC=C(O)C(O)=C4)C(O)C(O)C3O)C(O)C2O)=CC(OC)=C1O ChemAxon formula C38H41O20 ChemAxon inchi InChI=1S/C38H40O20/c1-51-23-7-15(8-24(52-2)29(23)45)3-6-28(44)58-36-26(13-39)56-37(34(50)32(36)48)53-14-27-30(46)31(47)33(49)38(57-27)55-25-12-18-20(42)10-17(40)11-22(18)54-35(25)16-4-5-19(41)21(43)9-16/h3-12,26-27,30-34,36-39,46-50H,13-14H2,1-2H3,(H4-,40,41,42,43,44,45)/p+1 ChemAxon inchikey LJRPBUHSDYCLFX-UHFFFAOYSA-O ChemAxon polar_surface_area 317.35 ChemAxon refractivity 203.15 ChemAxon polarizability 80.13 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 18 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 790793 Specdb::CMs 790794 Specdb::CMs 790795 Specdb::CMs 790796 Specdb::CMs 790797 Specdb::CMs 790798 Specdb::CMs 790799 Specdb::CMs 790800 Specdb::CMs 790801 Specdb::CMs 790802 Specdb::CMs 790803 Specdb::MsMs 323167 Specdb::MsMs 323168 Specdb::MsMs 323169 Specdb::MsMs 3100234 Specdb::MsMs 3100235 Specdb::MsMs 3100236 HMDB41154 #<Reference:0x000055ce324ffb68> Root vegetables Unknown generic