1.0 2010-04-08 22:13:33 UTC 2019-11-26 03:15:50 UTC FDB018192 Formononetin 7-(2-p-hydroxybenzoylglucoside) Isolated from Trifolium repens (white clover). Formononetin 7-(2-p-hydroxybenzoylglucoside) is found in tea, herbs and spices, and pulses. Formononetin 7-(2-p-hydroxybenzoylglucoside) Formononetin 7-O-(2''-p-hydroxybenzoylglucoside) C29H26O11 550.5101 550.147511674 4,5-dihydroxy-6-(hydroxymethyl)-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl 4-hydroxybenzoate 4,5-dihydroxy-6-(hydroxymethyl)-2-{[3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxy}oxan-3-yl 4-hydroxybenzoate 122130-27-2 COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC=C(O)C=C3)=C2)C1=O InChI=1S/C29H26O11/c1-36-18-8-4-15(5-9-18)21-14-37-22-12-19(10-11-20(22)24(21)32)38-29-27(26(34)25(33)23(13-30)39-29)40-28(35)16-2-6-17(31)7-3-16/h2-12,14,23,25-27,29-31,33-34H,13H2,1H3 PDHVVKASGTXJHE-UHFFFAOYSA-N belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Isoflavonoid O-glycosides Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 4'-O-methylisoflavones Acetals Alkyl aryl ethers Anisoles Benzoyl derivatives Carboxylic acid esters Chromones Heteroaromatic compounds Hydrocarbon derivatives Isoflavones Methoxybenzenes Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Primary alcohols Pyranones and derivatives Secondary alcohols p-Hydroxybenzoic acid alkyl esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4p-o-methylisoflavone Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Chromone Ether Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Isoflavone Isoflavonoid o-glycoside Isoflavonoid-7-o-glycoside Methoxybenzene Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide 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 Primary alcohol Pyran Pyranone Secondary alcohol logp 2.42 ALOGPS logs -3.94 ALOGPS solubility 6.36e-02 g/l ALOGPS logp 2.8 ChemAxon pka_strongest_acidic 8.49 ChemAxon pka_strongest_basic -3 ChemAxon iupac 4,5-dihydroxy-6-(hydroxymethyl)-2-{[3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl 4-hydroxybenzoate ChemAxon average_mass 550.5101 ChemAxon mono_mass 550.147511674 ChemAxon smiles COC1=CC=C(C=C1)C1=COC2=C(C=CC(OC3OC(CO)C(O)C(O)C3OC(=O)C3=CC=C(O)C=C3)=C2)C1=O ChemAxon formula C29H26O11 ChemAxon inchi InChI=1S/C29H26O11/c1-36-18-8-4-15(5-9-18)21-14-37-22-12-19(10-11-20(22)24(21)32)38-29-27(26(34)25(33)23(13-30)39-29)40-28(35)16-2-6-17(31)7-3-16/h2-12,14,23,25-27,29-31,33-34H,13H2,1H3 ChemAxon inchikey PDHVVKASGTXJHE-UHFFFAOYSA-N ChemAxon polar_surface_area 161.21 ChemAxon refractivity 138.13 ChemAxon polarizability 56.27 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 10 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 83106 Specdb::MsMs 83107 Specdb::MsMs 83108 Specdb::MsMs 144624 Specdb::MsMs 144625 Specdb::MsMs 144626 Specdb::MsMs 2432590 Specdb::MsMs 2432591 Specdb::MsMs 2432592 Specdb::MsMs 2502212 Specdb::MsMs 2502213 Specdb::MsMs 2502214 Specdb::CMs 17318 Specdb::CMs 46043 Specdb::CMs 281724 Specdb::CMs 326357 Specdb::CMs 326358 Specdb::CMs 326359 Specdb::CMs 326360 Specdb::CMs 326361 Specdb::CMs 326362 Specdb::CMs 326363 Specdb::CMs 326364 Specdb::CMs 326365 Specdb::CMs 326366 Specdb::CMs 326367 Specdb::CMs 326368 Specdb::CMs 326369 Specdb::CMs 326370 Specdb::CMs 326371 Specdb::CMs 326372 Specdb::CMs 326373 Specdb::CMs 326374 Specdb::CMs 326375 Specdb::CMs 326376 Specdb::CMs 326377 Specdb::CMs 326378 HMDB38773 #<Reference:0x000055ce31d85540> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Pulses Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442