1.0 2010-04-08 22:10:57 UTC 2019-11-26 03:09:11 UTC FDB013865 10-Acetoxyligustroside Constituent of osmanthus leaves (Osmanthus fragrans). 10-Acetoxyligustroside is found in herbs and spices. 10-Acetoxyligustroside C27H34O14 582.5505 582.194855796 methyl (3E)-3-[2-(acetyloxy)ethylidene]-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate methyl (5E)-5-[2-(acetyloxy)ethylidene]-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6-dihydropyran-3-carboxylate 57799-95-8 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1 InChI=1S/C27H34O14/c1-14(29)37-10-8-17-18(11-21(31)38-9-7-15-3-5-16(30)6-4-15)19(25(35)36-2)13-39-26(17)41-27-24(34)23(33)22(32)20(12-28)40-27/h3-6,8,13,18,20,22-24,26-28,30,32-34H,7,9-12H2,1-2H3/b17-8+ DKRXODJAISNRGA-CAOOACKPSA-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 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 Tricarboxylic 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 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 Tricarboxylic acid or derivatives Tyrosol derivative Vinylogous ester logp 0.51 ALOGPS logs -2.96 ALOGPS solubility 6.38e-01 g/l ALOGPS logp -0.42 ChemAxon pka_strongest_acidic 4.5 ChemAxon pka_strongest_basic -3 ChemAxon iupac methyl (3E)-3-[2-(acetyloxy)ethylidene]-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate ChemAxon average_mass 582.5505 ChemAxon mono_mass 582.194855796 ChemAxon smiles COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)\C(=C\COC(C)=O)C1CC(=O)OCCC1=CC=C(O)C=C1 ChemAxon formula C27H34O14 ChemAxon inchi InChI=1S/C27H34O14/c1-14(29)37-10-8-17-18(11-21(31)38-9-7-15-3-5-16(30)6-4-15)19(25(35)36-2)13-39-26(17)41-27-24(34)23(33)22(32)20(12-28)40-27/h3-6,8,13,18,20,22-24,26-28,30,32-34H,7,9-12H2,1-2H3/b17-8+ ChemAxon inchikey DKRXODJAISNRGA-CAOOACKPSA-N ChemAxon polar_surface_area 207.74 ChemAxon refractivity 137.16 ChemAxon polarizability 58.65 ChemAxon rotatable_bond_count 14 ChemAxon acceptor_count 11 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 130538 Specdb::NmrOneD 130539 Specdb::NmrOneD 130540 Specdb::NmrOneD 130541 Specdb::NmrOneD 130542 Specdb::NmrOneD 130543 Specdb::NmrOneD 130544 Specdb::NmrOneD 130545 Specdb::NmrOneD 130546 Specdb::NmrOneD 130547 Specdb::NmrOneD 130548 Specdb::NmrOneD 130549 Specdb::NmrOneD 130550 Specdb::NmrOneD 130551 Specdb::NmrOneD 130552 Specdb::NmrOneD 130553 Specdb::NmrOneD 130554 Specdb::NmrOneD 130555 Specdb::NmrOneD 130556 Specdb::NmrOneD 130557 Specdb::CMs 15925 Specdb::CMs 44259 Specdb::CMs 282583 Specdb::CMs 403840 Specdb::CMs 403841 Specdb::CMs 403842 Specdb::CMs 403843 Specdb::CMs 403844 Specdb::CMs 403845 Specdb::CMs 403846 Specdb::CMs 403847 Specdb::CMs 403848 Specdb::CMs 403849 Specdb::CMs 403850 Specdb::CMs 403851 Specdb::CMs 403852 Specdb::CMs 403853 Specdb::CMs 403854 Specdb::CMs 403855 Specdb::CMs 403856 Specdb::CMs 403857 Specdb::CMs 403858 Specdb::CMs 403859 Specdb::CMs 403860 Specdb::CMs 403861 Specdb::MsMs 71010 Specdb::MsMs 71011 Specdb::MsMs 71012 Specdb::MsMs 129591 Specdb::MsMs 129592 Specdb::MsMs 129593 Specdb::MsMs 2440576 Specdb::MsMs 2440577 Specdb::MsMs 2440578 Specdb::MsMs 2525574 Specdb::MsMs 2525575 Specdb::MsMs 2525576 HMDB35217 #<Reference:0x000055ce328b2da0> Herbs and Spices Unknown generic