1.0 2010-04-08 22:13:48 UTC 2019-11-26 03:16:21 UTC FDB018586 3-O-Methylniveusin A Constituent of Helianthus annuus (sunflower). 3-O-Methylniveusin A is found in fats and oils. 3-O-Methylniveusin A C21H28O8 408.4422 408.178417872 (2Z)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate (2Z)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate COC12CC(O)C(C)(CC(OC(=O)C(\C)=C/C)C3C(OC(=O)C3=C)\C=C1\CO)O2 InChI=1S/C21H28O8/c1-6-11(2)18(24)28-15-8-20(4)16(23)9-21(26-5,29-20)13(10-22)7-14-17(15)12(3)19(25)27-14/h6-7,14-17,22-23H,3,8-10H2,1-2,4-5H3/b11-6-,13-7- MEJPFLKDAHVOFR-OLIGCOFLSA-N belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. Terpene lactones Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene lactones Aliphatic heteropolycyclic compounds Carbonyl compounds Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Gamma butyrolactones Hydrocarbon derivatives Ketals Monosaccharides Organic oxides Oxacyclic compounds Primary alcohols Secondary alcohols Sesquiterpenoids Tetrahydrofurans Acetal Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Gamma butyrolactone Hydrocarbon derivative Ketal Lactone Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Primary alcohol Secondary alcohol Sesquiterpenoid Terpene lactone Tetrahydrofuran logp 1.33 ALOGPS logs -2.55 ALOGPS solubility 1.15e+00 g/l ALOGPS logp 1.79 ChemAxon pka_strongest_acidic 6.21 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac (2Z)-12-hydroxy-2-(hydroxymethyl)-1-methoxy-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.0⁴,⁸]tetradec-2-en-9-yl (2Z)-2-methylbut-2-enoate ChemAxon average_mass 408.4422 ChemAxon mono_mass 408.178417872 ChemAxon smiles COC12CC(O)C(C)(CC(OC(=O)C(\C)=C/C)C3C(OC(=O)C3=C)\C=C1\CO)O2 ChemAxon formula C21H28O8 ChemAxon inchi InChI=1S/C21H28O8/c1-6-11(2)18(24)28-15-8-20(4)16(23)9-21(26-5,29-20)13(10-22)7-14-17(15)12(3)19(25)27-14/h6-7,14-17,22-23H,3,8-10H2,1-2,4-5H3/b11-6-,13-7- ChemAxon inchikey MEJPFLKDAHVOFR-OLIGCOFLSA-N ChemAxon polar_surface_area 111.52 ChemAxon refractivity 103.12 ChemAxon polarizability 41.84 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 6 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23564 Specdb::CMs 46252 Specdb::CMs 155216 Specdb::MsMs 92298 Specdb::MsMs 92299 Specdb::MsMs 92300 Specdb::MsMs 155892 Specdb::MsMs 155893 Specdb::MsMs 155894 Specdb::MsMs 3047606 Specdb::MsMs 3047607 Specdb::MsMs 3047608 Specdb::MsMs 3095494 Specdb::MsMs 3095495 Specdb::MsMs 3095496 HMDB39084 #<Reference:0x000055ce31e6c7d8> Fats and oils Unknown generic