1.0 2010-04-08 22:14:28 UTC 2025-11-19 02:21:53 UTC FDB019616 1-(3-Methylbutanoyl)-6-apiosylglucose Constituent of green coffee beans (Coffea arabica). 1-(3-Methylbutanoyl)-6-apiosylglucose is found in coffee and coffee products. 1-(3-Methylbutanoyl)-6-apiosylglucose 1-O-(3-Methylbutanoyl)-6-O-b-D-apiofuranosyl-b-D-glucopyranose C16H28O11 396.3869 396.163161738 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3-methylbutanoate 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3-methylbutanoate 467242-31-5 CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C16H28O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h7-8,10-15,17,19-23H,3-6H2,1-2H3 ZIEQNJFDWXPCBV-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 Carbonyl compounds Carboxylic acid esters Disaccharides Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Secondary alcohols Tertiary alcohols Tetrahydrofurans Acetal Alcohol Aliphatic heteromonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Disaccharide Fatty acid ester Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Monocarboxylic acid or derivatives O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Secondary alcohol Tertiary alcohol Tetrahydrofuran logp -1.95 ALOGPS logs -0.70 ALOGPS solubility 7.93e+01 g/l ALOGPS logp -2.3 ChemAxon pka_strongest_acidic 11.7 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3-methylbutanoate ChemAxon average_mass 396.3869 ChemAxon mono_mass 396.163161738 ChemAxon smiles CC(C)CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O ChemAxon formula C16H28O11 ChemAxon inchi InChI=1S/C16H28O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h7-8,10-15,17,19-23H,3-6H2,1-2H3 ChemAxon inchikey ZIEQNJFDWXPCBV-UHFFFAOYSA-N ChemAxon polar_surface_area 175.37 ChemAxon refractivity 85.52 ChemAxon polarizability 38.88 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 26185 Specdb::CMs 46654 Specdb::CMs 152520 Specdb::CMs 152522 Specdb::CMs 152524 Specdb::CMs 155160 Specdb::CMs 279868 Specdb::NmrOneD 37282 Specdb::NmrOneD 37283 Specdb::NmrOneD 37284 Specdb::NmrOneD 37285 Specdb::NmrOneD 37286 Specdb::NmrOneD 37287 Specdb::NmrOneD 37288 Specdb::NmrOneD 37289 Specdb::NmrOneD 37290 Specdb::NmrOneD 37291 Specdb::NmrOneD 37292 Specdb::NmrOneD 37293 Specdb::NmrOneD 37294 Specdb::NmrOneD 37295 Specdb::NmrOneD 37296 Specdb::NmrOneD 37297 Specdb::NmrOneD 37298 Specdb::NmrOneD 37299 Specdb::NmrOneD 37300 Specdb::NmrOneD 37301 Specdb::MsMs 104871 Specdb::MsMs 104872 Specdb::MsMs 104873 Specdb::MsMs 171231 Specdb::MsMs 171232 Specdb::MsMs 171233 Specdb::MsMs 2787139 Specdb::MsMs 2787140 Specdb::MsMs 2787141 Specdb::MsMs 2918882 Specdb::MsMs 2918883 Specdb::MsMs 2918884 HMDB39953 #<Reference:0x000055ce2e8a2508> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390