1.0 2010-04-08 22:05:55 UTC 2019-11-26 02:59:32 UTC FDB003730 1-O-Feruloyl-beta-D-glucose 1-o-feruloyl-beta-d-glucose belongs to coumaric acids and derivatives class of compounds. Those are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. 1-o-feruloyl-beta-d-glucose is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1-o-feruloyl-beta-d-glucose can be found in a number of food items such as chives, yellow bell pepper, white cabbage, and orange bell pepper, which makes 1-o-feruloyl-beta-d-glucose a potential biomarker for the consumption of these food products. 1-O-feruloyl-beta-D-glucoside C16H20O9 356.3246 356.110732238 (3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1 InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-15-14(21)13(20)11(7-17)24-16(15)22/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16?/m1/s1 ADHNTNYEJYJUCU-ZSJFXSENSA-N belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Coumaric acids and derivatives Organic compounds Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Carbonyl compounds Cinnamic acid esters Enoate esters Fatty acid esters Hemiacetals Hexoses Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Secondary alcohols Styrenes 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Alpha,beta-unsaturated carboxylic ester Anisole Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Coumaric acid or derivatives Enoate ester Ether Fatty acid ester Fatty acyl Hemiacetal Hexose monosaccharide Hydrocarbon derivative Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Secondary alcohol Styrene logp -0.44 ALOGPS logs -1.80 ALOGPS solubility 5.59e+00 g/l ALOGPS logp -0.36 ChemAxon pka_strongest_acidic 9.85 ChemAxon pka_strongest_basic -3 ChemAxon iupac (3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate ChemAxon average_mass 356.3246 ChemAxon mono_mass 356.110732238 ChemAxon smiles COC1=C(O)C=CC(\C=C\C(=O)O[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)=C1 ChemAxon formula C16H20O9 ChemAxon inchi InChI=1S/C16H20O9/c1-23-10-6-8(2-4-9(10)18)3-5-12(19)25-15-14(21)13(20)11(7-17)24-16(15)22/h2-6,11,13-18,20-22H,7H2,1H3/b5-3+/t11-,13-,14+,15-,16?/m1/s1 ChemAxon inchikey ADHNTNYEJYJUCU-ZSJFXSENSA-N ChemAxon polar_surface_area 145.91 ChemAxon refractivity 83.94 ChemAxon polarizability 35.05 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 50568 Specdb::MsMs 50569 Specdb::MsMs 50570 Specdb::MsMs 123858 Specdb::MsMs 123859 Specdb::MsMs 123860 Specdb::MsMs 3599438 Specdb::MsMs 3599439 Specdb::MsMs 3599440 Specdb::MsMs 3599441 Specdb::MsMs 3599442 Specdb::MsMs 3599443 Broccoli Type 1 specific Brassica oleracea var. italica 36774 Brussel sprouts Type 1 specific Brassica oleracea var. gemmifera 178616 Cabbage Type 1 specific Brassica oleracea var. capitata 3716 Chives Type 1 specific Allium schoenoprasum 74900 Common pea Type 1 specific Pisum sativum 3888 Corn Type 1 specific Zea mays 4577 Garden onion Type 1 specific Allium cepa 4679 Garden tomato (var.) Type 1 specific Solanum lycopersicum var. lycopersicum 397755 Green bell pepper Type 1 specific Capsicum annuum 4072 Orange bell pepper Type 1 specific Capsicum annuum 4072 Pepper Type 1 specific Capsicum annuum 4072 Red bell pepper Type 1 specific Capsicum annuum 4072 Soy bean Type 1 specific Glycine max 3847 White cabbage Type 1 specific Brassica oleracea L. var. capitata L. f. alba DC. Yellow bell pepper Type 1 specific Capsicum annuum 4072