1.0 2010-04-08 22:10:38 UTC 2019-11-26 03:08:16 UTC FDB013299 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside) Isolated from elicitor-treated cultures of Petroselinum crispum (parsley). 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside) is found in herbs and spices. (Z)-3-Butylidene-7-hydroxyphthalide 7-O-(6-O-malonyl-b-D-glucopyranoside) (Z)-7-Hydroxybutylidenephthalide 7-(6-malonylglucoside) (Z)-7-Hydroxybutylidenephthalide 7-O-(6-O-malonyl-b-D-glucopyranoside) 7-Hydroxybutylidenephthalide 7-(6-malonylglucoside) C21H24O11 452.4087 452.13186161 3-[(6-{[(1E)-1-butylidene-3-oxo-1,3-dihydro-2-benzofuran-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 3-[(6-{[(1E)-1-butylidene-3-oxo-2-benzofuran-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid 240823-20-5 CCC\C=C1\OC(=O)C2=C1C=CC=C2OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O InChI=1S/C21H24O11/c1-2-3-6-11-10-5-4-7-12(16(10)20(28)30-11)31-21-19(27)18(26)17(25)13(32-21)9-29-15(24)8-14(22)23/h4-7,13,17-19,21,25-27H,2-3,8-9H2,1H3,(H,22,23)/b11-6+ CCRZCLUIQCKUKD-IZZDOVSWSA-N belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Phenolic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds Acetals Benzenoids Carboxylic acids Enol esters Hydrocarbon derivatives Isobenzofuranones Lactones Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Secondary alcohols Tricarboxylic acids and derivatives 1,3-dicarbonyl compound Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Enol ester Hydrocarbon derivative Isobenzofuranone Isocoumaran Lactone Monosaccharide O-glycosyl compound Organic oxide Organoheterocyclic compound Oxacycle Oxane Phenolic glycoside Polyol Secondary alcohol Tricarboxylic acid or derivatives logp 1.24 ALOGPS logs -2.53 ALOGPS solubility 1.35e+00 g/l ALOGPS logp 0.79 ChemAxon pka_strongest_acidic 3.35 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 3-[(6-{[(1E)-1-butylidene-3-oxo-1,3-dihydro-2-benzofuran-4-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-oxopropanoic acid ChemAxon average_mass 452.4087 ChemAxon mono_mass 452.13186161 ChemAxon smiles CCC\C=C1\OC(=O)C2=C1C=CC=C2OC1OC(COC(=O)CC(O)=O)C(O)C(O)C1O ChemAxon formula C21H24O11 ChemAxon inchi InChI=1S/C21H24O11/c1-2-3-6-11-10-5-4-7-12(16(10)20(28)30-11)31-21-19(27)18(26)17(25)13(32-21)9-29-15(24)8-14(22)23/h4-7,13,17-19,21,25-27H,2-3,8-9H2,1H3,(H,22,23)/b11-6+ ChemAxon inchikey CCRZCLUIQCKUKD-IZZDOVSWSA-N ChemAxon polar_surface_area 169.05 ChemAxon refractivity 105.9 ChemAxon polarizability 43.51 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16454 Specdb::CMs 44030 Specdb::CMs 162951 Specdb::MsMs 44037 Specdb::MsMs 44038 Specdb::MsMs 44039 Specdb::MsMs 158811 Specdb::MsMs 158812 Specdb::MsMs 158813 Specdb::MsMs 2377945 Specdb::MsMs 2377946 Specdb::MsMs 2377947 Specdb::MsMs 2557092 Specdb::MsMs 2557093 Specdb::MsMs 2557094 HMDB34753 #<Reference:0x000055ce318ce0d8> Herbs and Spices Unknown generic