1.0 2010-04-08 22:10:38 UTC 2019-11-26 03:08:16 UTC FDB013297 Ligustroside Found in olives (Olea europaea) Ligstroside Ligustroside C25H32O12 524.5144 524.189376488 methyl (2S,3Z,4S)-3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate ligstroside 35897-92-8 [H][C@]1(CC(=O)OCCC2=CC=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16-,18+,20+,21-,22+,24-,25-/m0/s1 GMQXOLRKJQWPNB-FAWHCFPASA-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 4.94 ChemAxon pka_strongest_basic -3 ChemAxon iupac methyl (2S,3Z,4S)-3-ethylidene-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate ChemAxon average_mass 524.5144 ChemAxon mono_mass 524.189376488 ChemAxon smiles [H][C@]1(CC(=O)OCCC2=CC=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC ChemAxon formula C25H32O12 ChemAxon inchi InChI=1S/C25H32O12/c1-3-15-16(10-19(28)34-9-8-13-4-6-14(27)7-5-13)17(23(32)33-2)12-35-24(15)37-25-22(31)21(30)20(29)18(11-26)36-25/h3-7,12,16,18,20-22,24-27,29-31H,8-11H2,1-2H3/b15-3-/t16-,18+,20+,21-,22+,24-,25-/m0/s1 ChemAxon inchikey GMQXOLRKJQWPNB-FAWHCFPASA-N ChemAxon polar_surface_area 181.44 ChemAxon refractivity 126.24 ChemAxon polarizability 52.48 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16627 Specdb::CMs 44028 Specdb::MsMs 79251 Specdb::MsMs 79252 Specdb::MsMs 79253 Specdb::MsMs 139800 Specdb::MsMs 139801 Specdb::MsMs 139802 Specdb::MsMs 2315972 Specdb::MsMs 2315973 Specdb::MsMs 2315974 Specdb::MsMs 2623049 Specdb::MsMs 2623050 Specdb::MsMs 2623051 HMDB34751 #<Reference:0x000055ce31bdc1d0> Fruits Unknown generic Olive Type 1 specific Olea europaea 4146 1.56 1.559999943 1.559999943 mg/100 g Rape Type 1 specific Brassica napus var. napus 138011 0.0 0.0 0.0 mg/100 g