1.0 2010-04-08 22:14:44 UTC 2019-11-26 03:18:16 UTC FDB020003 6'-HMG SDG Constituent of the seeds of flax (Linum usitatissimum). 6'-HMG SDG is found in tea, coffee and coffee products, and fats and oils. 6'-HMG SDG C38H54O20 830.8234 830.320844168 5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid 503-49-1 COC1=C(O)C=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 InChI=1S/C38H54O20/c1-38(51,12-28(42)43)13-29(44)54-17-27-31(46)33(48)35(50)37(58-27)56-16-21(9-19-5-7-23(41)25(11-19)53-3)20(8-18-4-6-22(40)24(10-18)52-2)15-55-36-34(49)32(47)30(45)26(14-39)57-36/h4-7,10-11,20-21,26-27,30-37,39-41,45-51H,8-9,12-17H2,1-3H3,(H,42,43) VGZBSVLZAQPYAD-UHFFFAOYSA-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 1-hydroxy-2-unsubstituted benzenoids Acetals Alkyl aryl ethers Alkyl glycosides Anisoles Carbonyl compounds Carboxylic acid esters Carboxylic acids Dibenzylbutane lignans Dicarboxylic acids and derivatives Fatty acid esters Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Methoxybenzenes Methoxyphenols Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenoxy compounds Polyols Primary alcohols Saccharolipids Secondary alcohols Tertiary alcohols 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Alkyl glycoside Anisole Aromatic heteromonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dibenzylbutane lignan skeleton Dicarboxylic acid or derivatives Ether Fatty acid ester Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Lignan glycoside Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenoxy compound Polyol Primary alcohol Saccharolipid Secondary alcohol Tertiary alcohol logp -0.16 ALOGPS logs -3.18 ALOGPS solubility 5.52e-01 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 3.75 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5-[(6-{2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid ChemAxon average_mass 830.8234 ChemAxon mono_mass 830.320844168 ChemAxon smiles COC1=C(O)C=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(COC(=O)CC(C)(O)CC(O)=O)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1 ChemAxon formula C38H54O20 ChemAxon inchi InChI=1S/C38H54O20/c1-38(51,12-28(42)43)13-29(44)54-17-27-31(46)33(48)35(50)37(58-27)56-16-21(9-19-5-7-23(41)25(11-19)53-3)20(8-18-4-6-22(40)24(10-18)52-2)15-55-36-34(49)32(47)30(45)26(14-39)57-36/h4-7,10-11,20-21,26-27,30-37,39-41,45-51H,8-9,12-17H2,1-3H3,(H,42,43) ChemAxon inchikey VGZBSVLZAQPYAD-UHFFFAOYSA-N ChemAxon polar_surface_area 321.28 ChemAxon refractivity 194.76 ChemAxon polarizability 81.98 ChemAxon rotatable_bond_count 21 ChemAxon acceptor_count 19 ChemAxon donor_count 11 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 39582 Specdb::NmrOneD 39583 Specdb::NmrOneD 39584 Specdb::NmrOneD 39585 Specdb::NmrOneD 39586 Specdb::NmrOneD 39587 Specdb::NmrOneD 39588 Specdb::NmrOneD 39589 Specdb::NmrOneD 39590 Specdb::NmrOneD 39591 Specdb::NmrOneD 39592 Specdb::NmrOneD 39593 Specdb::NmrOneD 39594 Specdb::NmrOneD 39595 Specdb::NmrOneD 39596 Specdb::NmrOneD 39597 Specdb::NmrOneD 39598 Specdb::NmrOneD 39599 Specdb::NmrOneD 39600 Specdb::NmrOneD 39601 Specdb::MsMs 288850 Specdb::MsMs 288851 Specdb::MsMs 288852 Specdb::MsMs 328108 Specdb::MsMs 328109 Specdb::MsMs 328110 Specdb::MsMs 2733941 Specdb::MsMs 2733942 Specdb::MsMs 2733943 Specdb::MsMs 2971554 Specdb::MsMs 2971555 Specdb::MsMs 2971556 HMDB40282 #<Reference:0x000055ce31c384a8> Arabica coffee Type 1 specific Coffea arabica 13443 Black tea Type 1 Coffee and coffee products Unknown generic Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Tea Type 1 specific Camellia sinensis 4442