1.0 2010-04-08 22:12:11 UTC 2019-11-26 03:12:37 UTC FDB016017 Glycinoeclepin C Constituent of root of Phaseolus vulgaris (kidney bean). Glycinoeclepin C is found in pulses, yellow wax bean, and green bean. C29H38O8 514.6072 514.256668192 (4R,4aS,4bR,5R,9aR)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,4aH,4bH,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid (4R,4aS,4bR,5R,9aR)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid C[C@@H]1CC(O[C@@H]2C=C3C(C(O)=O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@@]3(C)[C@]12C)\C=C(/C)C(O)=O InChI=1S/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17?,19-,20+,21-,27-,28+,29+/m1/s1 QEICCHKVLICFMW-FRVSWPNOSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aliphatic heteropolycyclic compounds Carboxylic acids Dialkyl ethers Dicarboxylic acids and derivatives Furanones Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Oxanes Secondary alcohols Tetrahydrofurans 3-furanone Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Dialkyl ether Dicarboxylic acid or derivatives Ether Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Secondary alcohol Sesquiterpenoid Tetrahydrofuran logp 3.22 ALOGPS logs -4.80 ALOGPS solubility 8.09e-03 g/l ALOGPS logp 3.48 ChemAxon pka_strongest_acidic 4.12 ChemAxon pka_strongest_basic -3 ChemAxon iupac (4R,4aS,4bR,5R,9aR)-2-[(1E)-2-carboxy-2-methyleth-1-en-1-yl]-7-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-5-hydroxy-4,4a,4b-trimethyl-2H,3H,4H,4aH,4bH,5H,6H,9aH-indeno[2,1-b]pyran-8-carboxylic acid ChemAxon average_mass 514.6072 ChemAxon mono_mass 514.256668192 ChemAxon smiles C[C@@H]1CC(O[C@@H]2C=C3C(C(O)=O)=C(C[C@]45CC[C@H](O4)C(C)(C)C5=O)C[C@@H](O)[C@@]3(C)[C@]12C)\C=C(/C)C(O)=O ChemAxon formula C29H38O8 ChemAxon inchi InChI=1S/C29H38O8/c1-14(23(31)32)9-17-10-15(2)27(5)21(36-17)12-18-22(24(33)34)16(11-19(30)28(18,27)6)13-29-8-7-20(37-29)26(3,4)25(29)35/h9,12,15,17,19-21,30H,7-8,10-11,13H2,1-6H3,(H,31,32)(H,33,34)/b14-9+/t15-,17?,19-,20+,21-,27-,28+,29+/m1/s1 ChemAxon inchikey QEICCHKVLICFMW-FRVSWPNOSA-N ChemAxon polar_surface_area 130.36 ChemAxon refractivity 135.85 ChemAxon polarizability 54.79 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon HMDB37036 #<Reference:0x000055ce32225618> Green bean Type 1 specific Phaseolus vulgaris 3885 Pulses Unknown generic Yellow wax bean Type 1 specific Phaseolus vulgaris 3885