1.0 2020-04-02 17:34:00 UTC 2020-04-02 17:34:01 UTC FDB097212 3'-O-beta-D-glucopyranosyl-2'-O-isovaleryl-2beta-(2-desoxy-atractyligenin)-beta-D-glucopyranoside C36H56O15 728.829 728.361921103 (1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-{[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-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)-15-hydroxy-7-{[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid CC(C)CC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@]3(C)C2)C(=C)[C@@H]5O)C(O)=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C36H56O15/c1-15(2)9-24(39)50-30-29(51-33-28(43)27(42)25(40)21(13-37)48-33)26(41)22(14-38)49-34(30)47-18-10-19(32(45)46)20-7-8-36-11-17(16(3)31(36)44)5-6-23(36)35(20,4)12-18/h15,17-23,25-31,33-34,37-38,40-44H,3,5-14H2,1-2,4H3,(H,45,46)/t17-,18-,19-,20-,21-,22-,23+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35-,36-/m1/s1 DOYDQNQLCHBFDK-ACGJGLCZSA-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 acid esters Carboxylic acids Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Disaccharides Fatty acid esters Fatty acyl glycosides of mono- and disaccharides Hydrocarbon derivatives Kaurane diterpenoids O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Polyols Primary alcohols Saccharolipids Secondary alcohols Acetal Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dicarboxylic acid or derivatives Disaccharide Diterpene glycoside Diterpenoid Fatty acid ester Fatty acyl Fatty acyl glycoside Fatty acyl glycoside of mono- or disaccharide Glycosyl compound Hydrocarbon derivative Kaurane diterpenoid O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Polyol Primary alcohol Saccharolipid Secondary alcohol logp -0.08 ALOGPS logs -2.80 ALOGPS solubility 1.16e+00 g/l ALOGPS logp 0.12 ChemAxon pka_strongest_acidic 4.04 ChemAxon pka_strongest_basic -0.74 ChemAxon iupac (1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-{[(3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid ChemAxon average_mass 728.829 ChemAxon mono_mass 728.361921103 ChemAxon smiles CC(C)CC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@]3(C)C2)C(=C)[C@@H]5O)C(O)=O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C36H56O15 ChemAxon inchi InChI=1S/C36H56O15/c1-15(2)9-24(39)50-30-29(51-33-28(43)27(42)25(40)21(13-37)48-33)26(41)22(14-38)49-34(30)47-18-10-19(32(45)46)20-7-8-36-11-17(16(3)31(36)44)5-6-23(36)35(20,4)12-18/h15,17-23,25-31,33-34,37-38,40-44H,3,5-14H2,1-2,4H3,(H,45,46)/t17-,18-,19-,20-,21-,22-,23+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35-,36-/m1/s1 ChemAxon inchikey DOYDQNQLCHBFDK-ACGJGLCZSA-N ChemAxon polar_surface_area 242.13 ChemAxon refractivity 173.65 ChemAxon polarizability 75.88 ChemAxon rotatable_bond_count 11 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 241216 Specdb::MsMs 241217 Specdb::MsMs 241218 Specdb::MsMs 243271 Specdb::MsMs 243272 Specdb::MsMs 243273 Coffee Type 1 generic Coffea 13442 Milk (Cow) Type 2 specific 88.8225 252.0 0.29 uM