1.0 2010-04-08 22:09:48 UTC 2019-11-26 03:05:23 UTC FDB011756 11-Deacetylvaltrate 11-(3-hydroxy-3-methylbutanoate) Constituent of Valeriana species 11-Deacetylvaltrate 11-(3-hydroxy-3-methylbutanoate) is found in tea, fats and oils, and herbs and spices. 11-Deacetylvaltrate 11-(3-hydroxy-3-methylbutanoate) 11-Deacetylvaltrate 11-O-(3-hydroxy-3-methylbutanoate) C25H36O9 480.5479 480.23593275 1,6-bis[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl 3-hydroxy-3-methylbutanoate 1,6-bis[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl 3-hydroxy-3-methylbutanoate 96681-66-2 CC(C)CC(=O)OC1C=C2C(C(OC(=O)CC(C)C)OC=C2COC(=O)CC(C)(C)O)C11CO1 InChI=1S/C25H36O9/c1-14(2)7-19(26)33-18-9-17-16(11-30-21(28)10-24(5,6)29)12-31-23(22(17)25(18)13-32-25)34-20(27)8-15(3)4/h9,12,14-15,18,22-23,29H,7-8,10-11,13H2,1-6H3 QHYRSOLVOPZTHU-UHFFFAOYSA-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 Aliphatic heteropolycyclic compounds Acetals Bicyclic monoterpenoids Carbonyl compounds Carboxylic acid esters Dialkyl ethers Epoxides Fatty acid esters Hydrocarbon derivatives Organic oxides Oxacyclic compounds Tertiary alcohols Tricarboxylic acids and derivatives Acetal Alcohol Aliphatic heteropolycyclic compound Bicyclic monoterpenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Ether Fatty acid ester Fatty acyl Hydrocarbon derivative Iridoid-skeleton Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxirane Tertiary alcohol Tricarboxylic acid or derivatives logp 2.81 ALOGPS logs -4.26 ALOGPS solubility 2.62e-02 g/l ALOGPS logp 2.35 ChemAxon pka_strongest_acidic 15.13 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 1,6-bis[(3-methylbutanoyl)oxy]-6,7a-dihydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl 3-hydroxy-3-methylbutanoate ChemAxon average_mass 480.5479 ChemAxon mono_mass 480.23593275 ChemAxon smiles CC(C)CC(=O)OC1C=C2C(C(OC(=O)CC(C)C)OC=C2COC(=O)CC(C)(C)O)C11CO1 ChemAxon formula C25H36O9 ChemAxon inchi InChI=1S/C25H36O9/c1-14(2)7-19(26)33-18-9-17-16(11-30-21(28)10-24(5,6)29)12-31-23(22(17)25(18)13-32-25)34-20(27)8-15(3)4/h9,12,14-15,18,22-23,29H,7-8,10-11,13H2,1-6H3 ChemAxon inchikey QHYRSOLVOPZTHU-UHFFFAOYSA-N ChemAxon polar_surface_area 120.89 ChemAxon refractivity 120.71 ChemAxon polarizability 50.84 ChemAxon rotatable_bond_count 13 ChemAxon acceptor_count 6 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19687 Specdb::CMs 43414 Specdb::CMs 163592 Specdb::MsMs 47031 Specdb::MsMs 47032 Specdb::MsMs 47033 Specdb::MsMs 149667 Specdb::MsMs 149668 Specdb::MsMs 149669 Specdb::MsMs 2442958 Specdb::MsMs 2442959 Specdb::MsMs 2442960 Specdb::MsMs 2519379 Specdb::MsMs 2519380 Specdb::MsMs 2519381 HMDB33654 #<Reference:0x000055ce32aff158> Black tea Type 1 Fats and oils Unknown generic Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442