1.0 2020-04-02 17:36:01 UTC 2020-04-02 17:36:02 UTC FDB097234 Atractyligenin (2-O-beta-glucopyranosyl-) C12H21NO4 243.303 243.14705816 (1R,4R,5R,7R,9R,10S,13R,15S)-7-{[(3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid (1R,4R,5R,7R,9R,10S,13R,15S)-7-{[(3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid CCC(=C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h10H,2,6-8H2,1,3-5H3 AUFJTEGVQXGXTG-UHFFFAOYSA-N belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated. Diterpene glycosides Organic compounds Lipids and lipid-like molecules Prenol lipids Terpene glycosides Aliphatic heteropolycyclic compounds Acetals Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hexoses Hydrocarbon derivatives Kaurane diterpenoids Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxanes Primary alcohols Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Diterpene glycoside Diterpenoid Hexose monosaccharide Hydrocarbon derivative Kaurane diterpenoid Monocarboxylic acid or derivatives Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Primary alcohol Secondary alcohol logp 0.46 ALOGPS logs -2.67 ALOGPS solubility 1.02e+00 g/l ALOGPS logp 1.19 ChemAxon pka_strongest_acidic 4.33 ChemAxon pka_strongest_basic -0.74 ChemAxon iupac (1R,4R,5R,7R,9R,10S,13R,15S)-7-{[(3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid ChemAxon average_mass 243.303 ChemAxon mono_mass 243.14705816 ChemAxon smiles CCC(=C)C(=O)OC(CC([O-])=O)C[N+](C)(C)C ChemAxon formula C12H21NO4 ChemAxon inchi InChI=1S/C12H21NO4/c1-6-9(2)12(16)17-10(7-11(14)15)8-13(3,4)5/h10H,2,6-8H2,1,3-5H3 ChemAxon inchikey AUFJTEGVQXGXTG-UHFFFAOYSA-N ChemAxon polar_surface_area 136.68 ChemAxon refractivity 121.63 ChemAxon polarizability 52.25 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 8 ChemAxon donor_count 5 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 240988 Specdb::MsMs 240989 Specdb::MsMs 240990 Specdb::MsMs 243043 Specdb::MsMs 243044 Specdb::MsMs 243045 Coffee Type 1 generic Coffea 13442 Milk (Cow) Type 2 specific 0.4095 0.89 0.066 uM