1.0 2010-04-08 22:15:41 UTC 2019-11-26 03:20:22 UTC FDB021428 L-Linalool 3-[xylosyl-(1->6)-glucoside] Aroma precursor from tea (Camellia sinensis variety sinensis). L-Linalool 3-[xylosyl-(1->6)-glucoside] is found in tea. (R)-3,7-Dimethyl-1,6-octadien-3-ol 3-O-[b-D-xylopyranosyl-(1->6)-b-D-glucopyranoside] (R)-3,7-Dimethyl-1,6-octadien-3-ol 3-O-[b-D-xylosyl-(1->6)-b-D-glucoside] L-Linalool 3-[xylosyl-(1->6)-glucoside] L-Linalool 3-O-[b-D-xylosyl-(1->6)-b-D-glucoside] Neohancoside A C21H36O10 448.5045 448.230847372 2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol 84543-11-3 CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3 OKNPZRJNRSGKME-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Fatty acyl glycosides of mono- and disaccharides Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acyl glycosides Aliphatic heteromonocyclic compounds Acetals Alkyl glycosides Disaccharides Hydrocarbon derivatives Monocyclic monoterpenoids O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Secondary alcohols Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Disaccharide Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Monocyclic monoterpenoid Monoterpenoid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Secondary alcohol logp -0.20 ALOGPS logs -1.78 ALOGPS solubility 7.43e+00 g/l ALOGPS melting_point Mp 92-94° logp -0.26 ChemAxon pka_strongest_acidic 11.93 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 2-[(3,7-dimethylocta-1,6-dien-3-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxane-3,4,5-triol ChemAxon average_mass 448.5045 ChemAxon mono_mass 448.230847372 ChemAxon smiles CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C=C ChemAxon formula C21H36O10 ChemAxon inchi InChI=1S/C21H36O10/c1-5-21(4,8-6-7-11(2)3)31-20-18(27)16(25)15(24)13(30-20)10-29-19-17(26)14(23)12(22)9-28-19/h5,7,12-20,22-27H,1,6,8-10H2,2-4H3 ChemAxon inchikey OKNPZRJNRSGKME-UHFFFAOYSA-N ChemAxon polar_surface_area 158.3 ChemAxon refractivity 109.07 ChemAxon polarizability 47.54 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22270 Specdb::CMs 41924 Specdb::CMs 160192 Specdb::MsMs 88974 Specdb::MsMs 88975 Specdb::MsMs 88976 Specdb::MsMs 151806 Specdb::MsMs 151807 Specdb::MsMs 151808 Specdb::MsMs 2388593 Specdb::MsMs 2388594 Specdb::MsMs 2388595 Specdb::MsMs 2574202 Specdb::MsMs 2574203 Specdb::MsMs 2574204 Specdb::NmrOneD 161689 Specdb::NmrOneD 161690 Specdb::NmrOneD 161691 Specdb::NmrOneD 161692 Specdb::NmrOneD 161693 Specdb::NmrOneD 161694 Specdb::NmrOneD 161695 Specdb::NmrOneD 161696 Specdb::NmrOneD 161697 Specdb::NmrOneD 161698 Specdb::NmrOneD 161699 Specdb::NmrOneD 161700 Specdb::NmrOneD 161701 Specdb::NmrOneD 161702 Specdb::NmrOneD 161703 Specdb::NmrOneD 161704 Specdb::NmrOneD 161705 Specdb::NmrOneD 161706 Specdb::NmrOneD 161707 Specdb::NmrOneD 161708 HMDB30421 #<Reference:0x000055ce2db21e88> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442