1.0 2020-04-02 17:47:12 UTC 2020-04-02 17:47:13 UTC FDB097306 Ligstroside C56H100O6 869.41 868.75199094 methyl 3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate methyl 5-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h15,17-18,20,25,29,35,38,53H,4-14,16,19,21-24,26-28,30-34,36-37,39-52H2,1-3H3/b18-15-,20-17-,29-25-,38-35-/t53-/m0/s1 HJALBBWEPPAQQG-AAINFDRGSA-N belongs to the class of organic compounds known as terpene glycosides. These are prenol lipids containing a carbohydrate moiety glycosidically bound to a terpene backbone. Terpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Acetals Aromatic monoterpenoids Benzene and substituted derivatives Carbonyl compounds Dicarboxylic acids and derivatives Enoate esters Hydrocarbon derivatives Iridoids and derivatives Methyl esters Monocyclic monoterpenoids Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Sugar acids and derivatives Tyrosols and derivatives Vinylogous esters 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteromonocyclic compound Aromatic monoterpenoid Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Enoate ester Glycosyl compound Hydrocarbon derivative Methyl ester Monocyclic benzene moiety Monocyclic monoterpenoid Monosaccharide Monoterpenoid O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Polyol Primary alcohol Secoiridoid-skeleton Secondary alcohol Sugar acid Terpene glycoside Tyrosol derivative Vinylogous ester logp 0.77 ALOGPS logs -2.86 ALOGPS solubility 7.24e-01 g/l ALOGPS logp 0.41 ChemAxon pka_strongest_acidic 9.5 ChemAxon pka_strongest_basic -3 ChemAxon iupac methyl 3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate ChemAxon average_mass 869.41 ChemAxon mono_mass 868.75199094 ChemAxon smiles [H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCC\C=C/CCCC)OC(=O)CCCC\C=C/C\C=C/C\C=C/CCCCC ChemAxon formula C56H100O6 ChemAxon inchi InChI=1S/C56H100O6/c1-4-7-10-13-16-19-22-24-26-27-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h15,17-18,20,25,29,35,38,53H,4-14,16,19,21-24,26-28,30-34,36-37,39-52H2,1-3H3/b18-15-,20-17-,29-25-,38-35-/t53-/m0/s1 ChemAxon inchikey HJALBBWEPPAQQG-AAINFDRGSA-N ChemAxon polar_surface_area 181.44 ChemAxon refractivity 126.24 ChemAxon polarizability 52.3 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1240081 Specdb::MsMs 1240082 Specdb::MsMs 1240083 Specdb::MsMs 1355506 Specdb::MsMs 1355507 Specdb::MsMs 1355508 Milk (Cow) Type 2 specific 10.671667 32.0 0.23 uM Olive oil Type 2