1.0 2010-04-08 22:04:32 UTC 2019-11-26 02:54:39 UTC FDB000352 Ligstroside-aglycone Ligstroside-aglycone belongs to iridoids and derivatives class of compounds. Those are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Ligstroside-aglycone is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Ligstroside-aglycone can be found in olive, which makes ligstroside-aglycone a potential biomarker for the consumption of this food product. p-HPEA-Elenolic acid C19H22O7 362.3738 362.136553058 methyl (2R,3E,4S)-3-ethylidene-2-hydroxy-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate methyl (4S,5E,6R)-5-ethylidene-6-hydroxy-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-4,6-dihydropyran-3-carboxylate COC(=O)C1=CO[C@@H](O)\C(=C\C)[C@@H]1CC(=O)OCCC1=CC=C(O)C=C1 InChI=1S/C19H22O7/c1-3-14-15(16(18(22)24-2)11-26-19(14)23)10-17(21)25-9-8-12-4-6-13(20)7-5-12/h3-7,11,15,19-20,23H,8-10H2,1-2H3/b14-3+/t15-,19+/m0/s1 ZJRZKUMVZLKDPM-HARHXEFRSA-N belongs to the class of organic compounds known as iridoids and derivatives. These are monoterpenes containing a skeleton structurally characterized by the presence of a cylopentane fused to a pyran ( forming a 4,7-dimethylcyclopenta[c]pyran), or a derivative where the pentane moiety is open. Iridoids and derivatives Organic compounds Lipids and lipid-like molecules Prenol lipids Monoterpenoids Aromatic heteromonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids Aromatic monoterpenoids Benzene and substituted derivatives Carbonyl compounds Dicarboxylic acids and derivatives Enoate esters Hemiacetals Hydrocarbon derivatives Methyl esters Monocyclic monoterpenoids Organic oxides Oxacyclic compounds Tyrosols and derivatives Vinylogous esters 1-hydroxy-2-unsubstituted benzenoid 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 Hemiacetal Hydrocarbon derivative Methyl ester Monocyclic benzene moiety Monocyclic monoterpenoid Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Secoiridoid-skeleton Tyrosol derivative Vinylogous ester logp 2.40 ALOGPS logs -4.15 ALOGPS solubility 2.55e-02 g/l ALOGPS logp 2.19 ChemAxon pka_strongest_acidic 4.95 ChemAxon pka_strongest_basic -4.2 ChemAxon iupac methyl (2R,3E,4S)-3-ethylidene-2-hydroxy-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate ChemAxon average_mass 362.3738 ChemAxon mono_mass 362.136553058 ChemAxon smiles COC(=O)C1=CO[C@@H](O)\C(=C\C)[C@@H]1CC(=O)OCCC1=CC=C(O)C=C1 ChemAxon formula C19H22O7 ChemAxon inchi InChI=1S/C19H22O7/c1-3-14-15(16(18(22)24-2)11-26-19(14)23)10-17(21)25-9-8-12-4-6-13(20)7-5-12/h3-7,11,15,19-20,23H,8-10H2,1-2H3/b14-3+/t15-,19+/m0/s1 ChemAxon inchikey ZJRZKUMVZLKDPM-HARHXEFRSA-N ChemAxon polar_surface_area 102.29 ChemAxon refractivity 93.82 ChemAxon polarizability 36.82 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 69318 Specdb::MsMs 69319 Specdb::MsMs 69320 Specdb::MsMs 127572 Specdb::MsMs 127573 Specdb::MsMs 127574 Specdb::MsMs 3597100 Specdb::MsMs 3597101 Specdb::MsMs 3597102 Specdb::MsMs 3597103 Specdb::MsMs 3597104 Specdb::MsMs 3597105 Olive Type 1 specific Olea europaea 4146 5.317646 8.206182962 1.748136993 mg/100 g Olive oil Type 2