1.0 2010-04-08 22:12:57 UTC 2025-11-19 01:52:35 UTC FDB017203 Delphinidin 3-(acetylglucoside) Isolated from grapes. Delphinidin 3-(acetylglucoside) is found in many foods, some of which are summer grape, common grape, fruits, and highbush blueberry. Delphinidin 3-(6''-acetyl-glucoside) Delphinidin 3-(6''-acetylglucoside) Delphinidin 3-(acetyl-glucoside) Delphinidin 3-(acetylglucoside) C23H23O13 507.4209 507.113865822 3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium 66594-00-1 [H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,19-,20+,21-,23-/m1/s1 QPXIWIXIRHZIMM-OXUVVOBNSA-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 Anthocyanidins Benzene and substituted derivatives Carbonyl compounds Carboxylic acid esters Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic cations Organic oxides Oxacyclic compounds Oxanes Polyols Pyrogallols and derivatives Secondary alcohols 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 Aromatic heteropolycyclic compound Benzenetriol Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic cation Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Pyrogallol derivative Secondary alcohol anthocyanin cation beta-D-glucoside logp 1.36 ALOGPS logs -3.02 ALOGPS solubility 5.22e-01 g/l ALOGPS logp 0.53 ChemAxon pka_strongest_acidic 6.37 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-{[(2S,3R,4S,5S,6R)-6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium ChemAxon average_mass 507.4209 ChemAxon mono_mass 507.113865822 ChemAxon smiles [H][C@]1(COC(C)=O)O[C@@]([H])(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O ChemAxon formula C23H23O13 ChemAxon inchi InChI=1S/C23H22O13/c1-8(24)33-7-17-19(30)20(31)21(32)23(36-17)35-16-6-11-12(26)4-10(25)5-15(11)34-22(16)9-2-13(27)18(29)14(28)3-9/h2-6,17,19-21,23,30-32H,7H2,1H3,(H4-,25,26,27,28,29)/p+1/t17-,19-,20+,21-,23-/m1/s1 ChemAxon inchikey QPXIWIXIRHZIMM-OXUVVOBNSA-O ChemAxon polar_surface_area 219.74 ChemAxon refractivity 127.39 ChemAxon polarizability 48.28 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 12 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 1 ChemAxon Specdb::CMs 21157 Specdb::CMs 45638 Specdb::MsMs 79437 Specdb::MsMs 79438 Specdb::MsMs 79439 Specdb::MsMs 140046 Specdb::MsMs 140047 Specdb::MsMs 140048 Specdb::MsMs 2867796 Specdb::MsMs 2867797 Specdb::MsMs 2867798 Specdb::NmrOneD 295835 Specdb::NmrOneD 295836 Specdb::NmrOneD 295837 Specdb::NmrOneD 295838 Specdb::NmrOneD 295839 Specdb::NmrOneD 295840 Specdb::NmrOneD 295841 Specdb::NmrOneD 295842 Specdb::NmrOneD 295843 Specdb::NmrOneD 295844 Specdb::NmrOneD 295845 Specdb::NmrOneD 295846 Specdb::NmrOneD 295847 Specdb::NmrOneD 295848 Specdb::NmrOneD 295849 Specdb::NmrOneD 295850 Specdb::NmrOneD 295851 Specdb::NmrOneD 295852 Specdb::NmrOneD 295853 Specdb::NmrOneD 295854 HMDB38004 #<Reference:0x000055ce30897f70> Common grape Type 1 specific Vitis vinifera 29760 0.54 0.540000021 0.540000021 mg/100 g Fruits Unknown generic Grape wine Type 2 specific 0.42019 0.420189508 0.420189508 mg/100 g Highbush blueberry Type 1 specific Vaccinium corymbosum 69266 2.393909 2.393908635 2.393908635 mg/100 g Lowbush blueberry Type 1 specific Vaccinium angustifolium 472369 5.964307 5.96430738 5.96430738 mg/100 g Rubus (Blackberry, Raspberry) Type 1 specific Rubus 23216 0.0 0.0 0.0 mg/100 g Summer grape Type 1 specific Vitis aestivalis 3605 2.06 2.059999943 2.059999943 mg/100 g