1.0 2010-04-08 22:13:13 UTC 2019-11-26 03:15:01 UTC FDB017662 (3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside] Constituent of leaves of Camellia sinensis variety sinensis (China tea). (3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside] is found in tea. (3b,9R)-5-Megastigmene-3,9-diol 9-[apiosyl-(1->6)-glucoside] (3b,9R)-5-Megastigmene-3,9-diol 9-O-[b-D-apiofuranosyl-(1->6)-b-D-glucopyranoside] (3b,9R)-5-Megastigmene-3,9-diol 9-O-[b-D-apiosyl-(1->6)-b-D-glucoside] C24H42O11 506.5837 506.272712186 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol 347852-04-4 CC(CCC1=C(C)CC(O)CC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C24H42O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h13-14,16-22,25-31H,5-11H2,1-4H3 KXAHRTBPIZOXEC-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 O-glycosyl compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Sesquiterpenoids Tertiary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Disaccharide Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Megastigmane sesquiterpenoid O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Sesquiterpenoid Tertiary alcohol Tetrahydrofuran logp -0.41 ALOGPS logs -2.44 ALOGPS solubility 1.83e+00 g/l ALOGPS logp -1.2 ChemAxon pka_strongest_acidic 11.71 ChemAxon pka_strongest_basic -1.1 ChemAxon iupac 2-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-{[4-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)butan-2-yl]oxy}oxane-3,4,5-triol ChemAxon average_mass 506.5837 ChemAxon mono_mass 506.272712186 ChemAxon smiles CC(CCC1=C(C)CC(O)CC1(C)C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O ChemAxon formula C24H42O11 ChemAxon inchi InChI=1S/C24H42O11/c1-12-7-14(26)8-23(3,4)15(12)6-5-13(2)34-21-19(29)18(28)17(27)16(35-21)9-32-22-20(30)24(31,10-25)11-33-22/h13-14,16-22,25-31H,5-11H2,1-4H3 ChemAxon inchikey KXAHRTBPIZOXEC-UHFFFAOYSA-N ChemAxon polar_surface_area 178.53 ChemAxon refractivity 122.61 ChemAxon polarizability 54.05 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24979 Specdb::CMs 45761 Specdb::MsMs 74778 Specdb::MsMs 74779 Specdb::MsMs 74780 Specdb::MsMs 134256 Specdb::MsMs 134257 Specdb::MsMs 134258 Specdb::MsMs 2369610 Specdb::MsMs 2369611 Specdb::MsMs 2369612 Specdb::MsMs 2569109 Specdb::MsMs 2569110 Specdb::MsMs 2569111 Specdb::NmrOneD 25702 Specdb::NmrOneD 25703 Specdb::NmrOneD 25704 Specdb::NmrOneD 25705 Specdb::NmrOneD 25706 Specdb::NmrOneD 25707 Specdb::NmrOneD 25708 Specdb::NmrOneD 25709 Specdb::NmrOneD 25710 Specdb::NmrOneD 25711 Specdb::NmrOneD 25712 Specdb::NmrOneD 25713 Specdb::NmrOneD 25714 Specdb::NmrOneD 25715 Specdb::NmrOneD 25716 Specdb::NmrOneD 25717 Specdb::NmrOneD 25718 Specdb::NmrOneD 25719 Specdb::NmrOneD 25720 Specdb::NmrOneD 25721 HMDB38327 #<Reference:0x000055ce31d9e478> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442