1.0 2010-04-08 22:06:23 UTC 2019-11-26 03:00:12 UTC FDB004750 2-Hydroxyarctiin 2-hydroxyarctiin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 2-hydroxyarctiin can be found in safflower, which makes 2-hydroxyarctiin a potential biomarker for the consumption of this food product. C27H34O12 550.5517 550.205026552 4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one 4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C=C1OC InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16?,21-,22-,23+,24-,25-,27?/m1/s1 LWYAMIUSVGPFKS-QXWATFLLSA-N belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Lignan glycosides Organic compounds Lignans, neolignans and related compounds Lignan glycosides Aromatic heteromonocyclic compounds Acetals Alkyl aryl ethers Alkyl glycosides Anisoles Carbonyl compounds Carboxylic acid esters Dibenzylbutyrolactone lignans Dimethoxybenzenes Fatty acyl glycosides of mono- and disaccharides Gamma butyrolactones Hydrocarbon derivatives Lignan lactones Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Secondary alcohols Tertiary alcohols Tetrahydrofurans 9,9p-epoxylignan Acetal Alcohol Alkyl aryl ether Alkyl glycoside Anisole Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dibenzylbutyrolactone Dimethoxybenzene Ether Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Furanoid lignan Gamma butyrolactone Glycosyl compound Hydrocarbon derivative Lactone Lignan glycoside Lignan lactone Methoxybenzene Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-dimethoxybenzene O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Secondary alcohol Tertiary alcohol Tetrahydrofuran Tetrahydrofuran lignan logp 1.02 ALOGPS logs -3.16 ALOGPS solubility 3.77e-01 g/l ALOGPS logp 0.31 ChemAxon pka_strongest_acidic 11.79 ChemAxon pka_strongest_basic -3 ChemAxon iupac 4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl]oxolan-2-one ChemAxon average_mass 550.5517 ChemAxon mono_mass 550.205026552 ChemAxon smiles COC1=CC=C(CC2COC(=O)C2(O)CC2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C=C1OC ChemAxon formula C27H34O12 ChemAxon inchi InChI=1S/C27H34O12/c1-34-17-6-4-14(9-19(17)35-2)8-16-13-37-26(32)27(16,33)11-15-5-7-18(20(10-15)36-3)38-25-24(31)23(30)22(29)21(12-28)39-25/h4-7,9-10,16,21-25,28-31,33H,8,11-13H2,1-3H3/t16?,21-,22-,23+,24-,25-,27?/m1/s1 ChemAxon inchikey LWYAMIUSVGPFKS-QXWATFLLSA-N ChemAxon polar_surface_area 173.6 ChemAxon refractivity 133.72 ChemAxon polarizability 54.83 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 11 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 60717 Specdb::MsMs 60718 Specdb::MsMs 60719 Specdb::MsMs 117093 Specdb::MsMs 117094 Specdb::MsMs 117095 Specdb::MsMs 3600905 Specdb::MsMs 3600906 Specdb::MsMs 3600907 Specdb::MsMs 3600908 Specdb::MsMs 3600909 Specdb::MsMs 3600910 Safflower Type 1 specific Carthamus tinctorius 4222