1.0 2010-04-08 22:10:12 UTC 2019-11-26 03:06:55 UTC FDB012506 6'-Apiosyllotaustralin Constituent of the roots of Manihot esculenta (cassava). 6'-Apiosyllotaustralin is found in root vegetables. 6'-Apiosyllotaustralin C16H27NO10 393.3863 393.163496089 2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-methylbutanenitrile 2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-methylbutanenitrile 170033-25-7 CCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C#N InChI=1S/C16H27NO10/c1-3-16(2,6-17)27-15-13(23)11(21)10(20)8(26-15)5-24-14-12(22)9(19)7(4-18)25-14/h7-15,18-23H,3-5H2,1-2H3 NUKMOAMTVXXKKG-UHFFFAOYSA-N belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. Cyanogenic glycosides Organic compounds Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aliphatic heteromonocyclic compounds Acetals Disaccharides Hydrocarbon derivatives Nitriles O-glycosyl compounds Organopnictogen compounds Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteromonocyclic compound Carbonitrile Cyanogenic glycoside Disaccharide Hydrocarbon derivative Nitrile O-glycosyl compound Organic nitrogen compound Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Tetrahydrofuran logp -1.35 ALOGPS logs -0.75 ALOGPS solubility 6.98e+01 g/l ALOGPS logp -2.4 ChemAxon pka_strongest_acidic 11.94 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-2-methylbutanenitrile ChemAxon average_mass 393.3863 ChemAxon mono_mass 393.163496089 ChemAxon smiles CCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C#N ChemAxon formula C16H27NO10 ChemAxon inchi InChI=1S/C16H27NO10/c1-3-16(2,6-17)27-15-13(23)11(21)10(20)8(26-15)5-24-14-12(22)9(19)7(4-18)25-14/h7-15,18-23H,3-5H2,1-2H3 ChemAxon inchikey NUKMOAMTVXXKKG-UHFFFAOYSA-N ChemAxon polar_surface_area 182.09 ChemAxon refractivity 85.92 ChemAxon polarizability 38.58 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10592 Specdb::CMs 43764 Specdb::CMs 137406 Specdb::CMs 145140 Specdb::MsMs 109884 Specdb::MsMs 109885 Specdb::MsMs 109886 Specdb::MsMs 177429 Specdb::MsMs 177430 Specdb::MsMs 177431 Specdb::MsMs 2353216 Specdb::MsMs 2353217 Specdb::MsMs 2353218 Specdb::MsMs 2585896 Specdb::MsMs 2585897 Specdb::MsMs 2585898 Specdb::NmrOneD 124838 Specdb::NmrOneD 124839 Specdb::NmrOneD 124840 Specdb::NmrOneD 124841 Specdb::NmrOneD 124842 Specdb::NmrOneD 124843 Specdb::NmrOneD 124844 Specdb::NmrOneD 124845 Specdb::NmrOneD 124846 Specdb::NmrOneD 124847 Specdb::NmrOneD 124848 Specdb::NmrOneD 124849 Specdb::NmrOneD 124850 Specdb::NmrOneD 124851 Specdb::NmrOneD 124852 Specdb::NmrOneD 124853 Specdb::NmrOneD 124854 Specdb::NmrOneD 124855 Specdb::NmrOneD 124856 Specdb::NmrOneD 124857 HMDB34207 #<Reference:0x000055ce334cdd38> Root vegetables Unknown generic