1.0 2010-04-08 22:11:42 UTC 2019-11-26 03:11:17 UTC FDB015204 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] Constituent of Salvia officinalis (sage) and Thymus vulgaris (thyme). 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] is found in tea and herbs and spices. 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-apiosyl-(1->2)-glucoside] 4'-Hydroxyacetophenone 4'-[4-hydroxy-3,5-dimethoxybenzoyl-(->5)-b-D-apiofuranosyl-(1->2)-b-D-glucopyranoside] C28H34O15 610.5606 610.189770418 (5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate (5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate 228405-06-9 COC1=CC(=CC(OC)=C1O)C(=O)OCC1(O)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C(C)=O)C1O InChI=1S/C28H34O15/c1-13(30)14-4-6-16(7-5-14)41-26-23(22(33)21(32)19(10-29)42-26)43-27-24(34)28(36,12-40-27)11-39-25(35)15-8-17(37-2)20(31)18(9-15)38-3/h4-9,19,21-24,26-27,29,31-34,36H,10-12H2,1-3H3 DPDBFIMFRJQAKL-UHFFFAOYSA-N belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Hydrolyzable tannins Organic compounds Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Aromatic heteromonocyclic compounds Acetals Acetophenones Alkyl aryl ethers Alkyl-phenylketones Anisoles Aryl alkyl ketones Benzoyl derivatives Carboxylic acid esters Dimethoxybenzenes Disaccharides Gallic acid and derivatives Hydrocarbon derivatives M-methoxybenzoic acids and derivatives Methoxyphenols Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Primary alcohols Secondary alcohols Tertiary alcohols Tetrahydrofurans p-Hydroxybenzoic acid alkyl esters Acetal Acetophenone Alcohol Alkyl aryl ether Alkyl-phenylketone Anisole Aromatic heteromonocyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Dimethoxybenzene Disaccharide Ether Gallic acid or derivatives Glycosyl compound Hydrocarbon derivative Hydrolyzable tannin Ketone M-dimethoxybenzene M-methoxybenzoic acid or derivatives Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenol ether Phenolic glycoside Phenoxy compound Phenylketone Primary alcohol Secondary alcohol Tertiary alcohol Tetrahydrofuran logp 0.26 ALOGPS logs -2.90 ALOGPS solubility 7.69e-01 g/l ALOGPS logp -0.44 ChemAxon pka_strongest_acidic 8.43 ChemAxon pka_strongest_basic -3 ChemAxon iupac (5-{[2-(4-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-3,4-dihydroxyoxolan-3-yl)methyl 4-hydroxy-3,5-dimethoxybenzoate ChemAxon average_mass 610.5606 ChemAxon mono_mass 610.189770418 ChemAxon smiles COC1=CC(=CC(OC)=C1O)C(=O)OCC1(O)COC(OC2C(O)C(O)C(CO)OC2OC2=CC=C(C=C2)C(C)=O)C1O ChemAxon formula C28H34O15 ChemAxon inchi InChI=1S/C28H34O15/c1-13(30)14-4-6-16(7-5-14)41-26-23(22(33)21(32)19(10-29)42-26)43-27-24(34)28(36,12-40-27)11-39-25(35)15-8-17(37-2)20(31)18(9-15)38-3/h4-9,19,21-24,26-27,29,31-34,36H,10-12H2,1-3H3 ChemAxon inchikey DPDBFIMFRJQAKL-UHFFFAOYSA-N ChemAxon polar_surface_area 220.13 ChemAxon refractivity 141.99 ChemAxon polarizability 60.74 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 14 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 9095 Specdb::MsMs 9096 Specdb::MsMs 9097 Specdb::MsMs 15767 Specdb::MsMs 15768 Specdb::MsMs 15769 Specdb::MsMs 2265309 Specdb::MsMs 2265310 Specdb::MsMs 2265311 Specdb::MsMs 3076335 Specdb::MsMs 3076336 Specdb::MsMs 3076337 Specdb::CMs 20420 Specdb::CMs 44821 Specdb::CMs 515642 Specdb::CMs 515643 Specdb::CMs 515644 Specdb::CMs 515645 Specdb::CMs 515646 Specdb::CMs 515647 Specdb::CMs 515648 Specdb::CMs 515649 Specdb::CMs 515650 Specdb::CMs 515651 Specdb::CMs 515652 Specdb::CMs 515653 Specdb::CMs 515654 Specdb::CMs 515655 Specdb::CMs 515656 Specdb::CMs 515657 Specdb::CMs 515658 Specdb::CMs 515659 Specdb::CMs 515660 Specdb::CMs 515661 Specdb::CMs 515662 Specdb::CMs 515663 Specdb::CMs 515664 HMDB36333 #<Reference:0x000055ce31c51750> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442