1.0 2010-04-08 22:11:07 UTC 2019-11-26 03:09:37 UTC FDB014175 Linalool 3,6-oxide primeveroside Constituent of Camellia sinensis variety sinensis (tea). Linalool 3,6-oxide primeveroside is found in tea. Linalool 3,6-oxide primeveroside C21H36O11 464.5039 464.225761994 2-{[2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 2-{[2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol CC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC(C)(O1)C=C InChI=1S/C21H36O11/c1-5-21(4)7-6-12(31-21)20(2,3)32-19-17(27)15(25)14(24)11(30-19)9-29-18-16(26)13(23)10(22)8-28-18/h5,10-19,22-27H,1,6-9H2,2-4H3 CXCRZTANOZWBHN-UHFFFAOYSA-N belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. O-glycosyl compounds Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Dialkyl ethers Disaccharides Hydrocarbon derivatives Oxacyclic compounds Oxanes Polyols Secondary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteromonocyclic compound Dialkyl ether Disaccharide Ether Hydrocarbon derivative O-glycosyl compound Organoheterocyclic compound Oxacycle Oxane Polyol Secondary alcohol Tetrahydrofuran logp -0.76 ALOGPS logs -1.41 ALOGPS solubility 1.82e+01 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 11.93 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 2-{[2-(5-ethenyl-5-methyloxolan-2-yl)propan-2-yl]oxy}-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol ChemAxon average_mass 464.5039 ChemAxon mono_mass 464.225761994 ChemAxon smiles CC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC(C)(O1)C=C ChemAxon formula C21H36O11 ChemAxon inchi InChI=1S/C21H36O11/c1-5-21(4)7-6-12(31-21)20(2,3)32-19-17(27)15(25)14(24)11(30-19)9-29-18-16(26)13(23)10(22)8-28-18/h5,10-19,22-27H,1,6-9H2,2-4H3 ChemAxon inchikey CXCRZTANOZWBHN-UHFFFAOYSA-N ChemAxon polar_surface_area 167.53 ChemAxon refractivity 107.91 ChemAxon polarizability 47.5 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23315 Specdb::CMs 44412 Specdb::CMs 169601 Specdb::NmrOneD 131878 Specdb::NmrOneD 131879 Specdb::NmrOneD 131880 Specdb::NmrOneD 131881 Specdb::NmrOneD 131882 Specdb::NmrOneD 131883 Specdb::NmrOneD 131884 Specdb::NmrOneD 131885 Specdb::NmrOneD 131886 Specdb::NmrOneD 131887 Specdb::NmrOneD 131888 Specdb::NmrOneD 131889 Specdb::NmrOneD 131890 Specdb::NmrOneD 131891 Specdb::NmrOneD 131892 Specdb::NmrOneD 131893 Specdb::NmrOneD 131894 Specdb::NmrOneD 131895 Specdb::NmrOneD 131896 Specdb::NmrOneD 131897 Specdb::MsMs 99549 Specdb::MsMs 99550 Specdb::MsMs 99551 Specdb::MsMs 164697 Specdb::MsMs 164698 Specdb::MsMs 164699 Specdb::MsMs 2681931 Specdb::MsMs 2681932 Specdb::MsMs 2681933 Specdb::MsMs 3026712 Specdb::MsMs 3026713 Specdb::MsMs 3026714 HMDB35489 #<Reference:0x000055ce3249f150> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442