1.0 2010-04-08 22:15:01 UTC 2019-11-26 03:18:54 UTC FDB020418 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone Constituent of Syzygium aromaticum (clove). 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone is found in herbs and spices. 3'-(2'',3'',4'',6''-Tetrakisgalloylglucosyl)-phloroacetophenone C42H34O25 938.7044 938.138916638 [6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate [6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate 152041-23-1 CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O InChI=1S/C42H34O25/c1-12(43)28-17(44)10-18(45)29(34(28)58)36-38(67-42(62)16-8-25(52)33(57)26(53)9-16)37(66-41(61)15-6-23(50)32(56)24(51)7-15)35(65-40(60)14-4-21(48)31(55)22(49)5-14)27(64-36)11-63-39(59)13-2-19(46)30(54)20(47)3-13/h2-10,27,35-38,44-58H,11H2,1H3 GAJWEROGFQRXSF-UHFFFAOYSA-N belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Stilbene glycosides Organic compounds Phenylpropanoids and polyketides Stilbenes Stilbene glycosides Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Benzoic acids Benzoyl derivatives Carboxylic acids Hexoses Hydrocarbon derivatives Hydroxybenzoic acid derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes Sugar acids and derivatives 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Aromatic heteromonocyclic compound Benzenoid Benzoic acid Benzoic acid or derivatives Benzoyl Carboxylic acid Carboxylic acid derivative Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxybenzoic acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Stilbene glycoside Styrene Sugar acid logp 3.45 ALOGPS logs -3.04 ALOGPS solubility 8.57e-01 g/l ALOGPS logp 5.5 ChemAxon pka_strongest_acidic 7.54 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac [6-(3-acetyl-2,4,6-trihydroxyphenyl)-3,4,5-tris(3,4,5-trihydroxybenzoyloxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate ChemAxon average_mass 938.7044 ChemAxon mono_mass 938.138916638 ChemAxon smiles CC(=O)C1=C(O)C(C2OC(COC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C2OC(=O)C2=CC(O)=C(O)C(O)=C2)=C(O)C=C1O ChemAxon formula C42H34O25 ChemAxon inchi InChI=1S/C42H34O25/c1-12(43)28-17(44)10-18(45)29(34(28)58)36-38(67-42(62)16-8-25(52)33(57)26(53)9-16)37(66-41(61)15-6-23(50)32(56)24(51)7-15)35(65-40(60)14-4-21(48)31(55)22(49)5-14)27(64-36)11-63-39(59)13-2-19(46)30(54)20(47)3-13/h2-10,27,35-38,44-58H,11H2,1H3 ChemAxon inchikey GAJWEROGFQRXSF-UHFFFAOYSA-N ChemAxon polar_surface_area 434.95 ChemAxon refractivity 218.58 ChemAxon polarizability 87.86 ChemAxon rotatable_bond_count 15 ChemAxon acceptor_count 21 ChemAxon donor_count 15 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 308449 Specdb::MsMs 308450 Specdb::MsMs 308451 Specdb::MsMs 352624 Specdb::MsMs 352625 Specdb::MsMs 352626 Specdb::MsMs 2299713 Specdb::MsMs 2299714 Specdb::MsMs 2299715 Specdb::MsMs 2638396 Specdb::MsMs 2638397 Specdb::MsMs 2638398 HMDB40627 #<Reference:0x000055ce3270bfb0> Herbs and Spices Unknown generic