1.0 2010-04-08 22:12:11 UTC 2019-11-26 03:12:37 UTC FDB016016 Glycinoeclepin B Constituent of root of Phaseolus vulgaris (kidney bean). Glycinoeclepin B is found in pulses, yellow wax bean, and green bean. C31H42O9 558.6598 558.282882942 (1S,7R,7aS)-7-(acetyloxy)-1-[(2R,4S,5E)-6-carboxy-4-hydroxy-6-methylhex-5-en-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-1,7a-dimethyl-2,6,7,7a-tetrahydro-1H-indene-4-carboxylic acid (1S,7R,7aS)-7-(acetyloxy)-1-[(2R,4S,5E)-6-carboxy-4-hydroxy-6-methylhex-5-en-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-1,7a-dimethyl-6,7-dihydro-2H-indene-4-carboxylic acid 103847-17-2 O[C@@H](C[C@@H](C)[C@]1(C)CC=C2C(C(=O)O)=C(C[C@@H](OC(=O)C)[C@@]12C)C[C@]12CC[C@H](O1)C(C)(C)C2=O)\C=C(/C)C(O)=O InChI=1S/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22+,23-,29+,30+,31+/m1/s1 RMMQUGYNWLQNHP-YELRAYEVSA-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 acid esters Carboxylic acids Dialkyl ethers Furanones Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Secondary alcohols Tetrahydrofurans Tricarboxylic acids and derivatives 3-furanone Alcohol Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Dialkyl ether Ether Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Secondary alcohol Sesquiterpenoid Tetrahydrofuran Tricarboxylic acid or derivatives logp 3.55 ALOGPS logs -5.31 ALOGPS solubility 2.72e-03 g/l ALOGPS logp 3.83 ChemAxon pka_strongest_acidic 4.21 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac (1S,7R,7aS)-7-(acetyloxy)-1-[(2R,4S,5E)-6-carboxy-4-hydroxy-6-methylhex-5-en-2-yl]-5-{[(1S,4S)-3,3-dimethyl-2-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]methyl}-1,7a-dimethyl-2,6,7,7a-tetrahydro-1H-indene-4-carboxylic acid ChemAxon average_mass 558.6598 ChemAxon mono_mass 558.282882942 ChemAxon smiles O[C@@H](C[C@@H](C)[C@]1(C)CC=C2C(C(=O)O)=C(C[C@@H](OC(=O)C)[C@@]12C)C[C@]12CC[C@H](O1)C(C)(C)C2=O)\C=C(/C)C(O)=O ChemAxon formula C31H42O9 ChemAxon inchi InChI=1S/C31H42O9/c1-16(25(34)35)12-20(33)13-17(2)29(6)10-8-21-24(26(36)37)19(14-23(30(21,29)7)39-18(3)32)15-31-11-9-22(40-31)28(4,5)27(31)38/h8,12,17,20,22-23,33H,9-11,13-15H2,1-7H3,(H,34,35)(H,36,37)/b16-12+/t17-,20-,22+,23-,29+,30+,31+/m1/s1 ChemAxon inchikey RMMQUGYNWLQNHP-YELRAYEVSA-N ChemAxon polar_surface_area 147.43 ChemAxon refractivity 147.15 ChemAxon polarizability 58.84 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 8 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20473 Specdb::CMs 45191 Specdb::CMs 281960 Specdb::CMs 342891 Specdb::CMs 342892 Specdb::CMs 342893 Specdb::CMs 342894 Specdb::CMs 342895 Specdb::CMs 342896 Specdb::CMs 342897 Specdb::CMs 342898 Specdb::CMs 342899 Specdb::CMs 342900 Specdb::CMs 342901 Specdb::CMs 342902 Specdb::MsMs 93057 Specdb::MsMs 93058 Specdb::MsMs 93059 Specdb::MsMs 156777 Specdb::MsMs 156778 Specdb::MsMs 156779 Specdb::MsMs 3042925 Specdb::MsMs 3042926 Specdb::MsMs 3042927 Specdb::MsMs 3097636 Specdb::MsMs 3097637 Specdb::MsMs 3097638 HMDB37035 #<Reference:0x000055ce33037238> Green bean Type 1 specific Phaseolus vulgaris 3885 Pulses Unknown generic Yellow wax bean Type 1 specific Phaseolus vulgaris 3885