1.0 2010-04-08 22:14:28 UTC 2025-11-19 02:21:51 UTC FDB019615 1-(3-Methyl-2-butenoyl)-6-apiosylglucose Constituent of green coffee beans (Coffea arabica). 1-(3-Methyl-2-butenoyl)-6-apiosylglucose is found in coffee and coffee products. 1-(3-Methyl-2-butenoyl)-6-apiosylglucose 1-O-(3-Methyl-2-butenoyl)-6-O-b-D-apiofuranosyl-b-D-glucopyranose C16H26O11 394.371 394.147511674 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3-methylbut-2-enoate 6-({[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl 3-methylbut-2-enoate 467242-32-6 CC(C)=CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O InChI=1S/C16H26O11/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/h3,8,10-15,17,19-23H,4-6H2,1-2H3 MVLVZZLLWUAMRM-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 Disaccharides Enoate esters 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 Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Disaccharide Enoate ester 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 -1.80 ALOGPS logs -0.93 ALOGPS solubility 4.59e+01 g/l ALOGPS logp -2.1 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-methylbut-2-enoate ChemAxon average_mass 394.371 ChemAxon mono_mass 394.147511674 ChemAxon smiles CC(C)=CC(=O)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O ChemAxon formula C16H26O11 ChemAxon inchi InChI=1S/C16H26O11/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/h3,8,10-15,17,19-23H,4-6H2,1-2H3 ChemAxon inchikey MVLVZZLLWUAMRM-UHFFFAOYSA-N ChemAxon polar_surface_area 175.37 ChemAxon refractivity 86.35 ChemAxon polarizability 38.14 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9749 Specdb::CMs 46653 Specdb::CMs 137560 Specdb::CMs 145294 Specdb::CMs 151771 Specdb::CMs 151773 Specdb::CMs 151775 Specdb::CMs 279865 Specdb::NmrOneD 37262 Specdb::NmrOneD 37263 Specdb::NmrOneD 37264 Specdb::NmrOneD 37265 Specdb::NmrOneD 37266 Specdb::NmrOneD 37267 Specdb::NmrOneD 37268 Specdb::NmrOneD 37269 Specdb::NmrOneD 37270 Specdb::NmrOneD 37271 Specdb::NmrOneD 37272 Specdb::NmrOneD 37273 Specdb::NmrOneD 37274 Specdb::NmrOneD 37275 Specdb::NmrOneD 37276 Specdb::NmrOneD 37277 Specdb::NmrOneD 37278 Specdb::NmrOneD 37279 Specdb::NmrOneD 37280 Specdb::NmrOneD 37281 Specdb::MsMs 85797 Specdb::MsMs 85798 Specdb::MsMs 85799 Specdb::MsMs 147963 Specdb::MsMs 147964 Specdb::MsMs 147965 Specdb::MsMs 2295039 Specdb::MsMs 2295040 Specdb::MsMs 2295041 Specdb::MsMs 2640316 Specdb::MsMs 2640317 Specdb::MsMs 2640318 HMDB39952 #<Reference:0x000055ce32b7f790> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390