1.0 2010-04-08 22:15:44 UTC 2019-11-26 03:20:26 UTC FDB021486 Isopentyl gentiobioside Constituent of tomato cell cultures (Lycopersicon esculentum). Isopentyl gentiobioside is found in garden tomato. Isopentyl gentiobioside C17H32O11 412.4294 412.194461866 2-(3-methylbutoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 2-(3-methylbutoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol 178275-89-3 CC(C)CCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C17H32O11/c1-7(2)3-4-25-16-14(23)13(22)11(20)9(28-16)6-26-17-15(24)12(21)10(19)8(5-18)27-17/h7-24H,3-6H2,1-2H3 PPIXDGFHKZNFOD-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 Acetal Alcohol Aliphatic heteromonocyclic compound Alkyl glycoside Disaccharide Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative O-glycosyl compound Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol logp -1.75 ALOGPS logs -0.76 ALOGPS solubility 7.25e+01 g/l ALOGPS logp -2.4 ChemAxon pka_strongest_acidic 11.91 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-(3-methylbutoxy)-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol ChemAxon average_mass 412.4294 ChemAxon mono_mass 412.194461866 ChemAxon smiles CC(C)CCOC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O ChemAxon formula C17H32O11 ChemAxon inchi InChI=1S/C17H32O11/c1-7(2)3-4-25-16-14(23)13(22)11(20)9(28-16)6-26-17-15(24)12(21)10(19)8(5-18)27-17/h7-24H,3-6H2,1-2H3 ChemAxon inchikey PPIXDGFHKZNFOD-UHFFFAOYSA-N ChemAxon polar_surface_area 178.53 ChemAxon refractivity 91.51 ChemAxon polarizability 41.9 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 11 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18381 Specdb::CMs 47357 Specdb::CMs 130597 Specdb::CMs 138331 Specdb::CMs 153515 Specdb::CMs 279928 Specdb::MsMs 306757 Specdb::MsMs 306758 Specdb::MsMs 306759 Specdb::MsMs 350497 Specdb::MsMs 350498 Specdb::MsMs 350499 Specdb::MsMs 2348750 Specdb::MsMs 2348751 Specdb::MsMs 2348752 Specdb::MsMs 2586484 Specdb::MsMs 2586485 Specdb::MsMs 2586486 Specdb::NmrOneD 47142 Specdb::NmrOneD 47143 Specdb::NmrOneD 47144 Specdb::NmrOneD 47145 Specdb::NmrOneD 47146 Specdb::NmrOneD 47147 Specdb::NmrOneD 47148 Specdb::NmrOneD 47149 Specdb::NmrOneD 47150 Specdb::NmrOneD 47151 Specdb::NmrOneD 47152 Specdb::NmrOneD 47153 Specdb::NmrOneD 47154 Specdb::NmrOneD 47155 Specdb::NmrOneD 47156 Specdb::NmrOneD 47157 Specdb::NmrOneD 47158 Specdb::NmrOneD 47159 Specdb::NmrOneD 47160 Specdb::NmrOneD 47161 HMDB41512 #<Reference:0x000055ce3262ba28> Garden tomato Type 1 specific Solanum lycopersicum 4081