1.0 2020-04-02 17:35:24 UTC 2025-11-19 03:07:40 UTC FDB097228 Amarogentin C52H96NO7P 878.314 877.692441433 (2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS)-4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylate amarogentin [H][C@@](COCCCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC InChI=1S/C52H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,51H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-50H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,35-33-/t51-/m1/s1 VNNPAAOAYXMMKU-JCWXPRBNSA-N belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Biphenyls and derivatives Organic compounds Benzenoids Benzene and substituted derivatives Biphenyls and derivatives Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Benzoyl derivatives Carbonyl compounds Delta valerolactones Dicarboxylic acids and derivatives Enoate esters Hexoses Hydrocarbon derivatives O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Primary alcohols Resorcinols Salicylic acid and derivatives Secondary alcohols Vinylogous acids Vinylogous esters o-Hydroxybenzoic acid esters p-Hydroxybenzoic acid alkyl esters 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzoate ester Benzoic acid or derivatives Benzoyl Biphenyl Carbonyl group Carboxylic acid derivative Carboxylic acid ester Delta valerolactone Delta_valerolactone Dicarboxylic acid or derivatives Dihydroxybenzoic acid Enoate ester Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Lactone Monosaccharide O-glycosyl compound O-hydroxybenzoic acid ester Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Primary alcohol Resorcinol Salicylic acid or derivatives Secondary alcohol Vinylogous acid Vinylogous ester monosaccharide derivative secoiridoid glycoside logp 1.89 ALOGPS logs -3.17 ALOGPS solubility 3.94e-01 g/l ALOGPS logp 2.75 ChemAxon pka_strongest_acidic 8.44 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S,3R,4S,5S,6R)-2-{[(3S,4R,4aS)-4-ethenyl-8-oxo-3H,4H,4aH,5H,6H,8H-pyrano[3,4-c]pyran-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl 3,3',5-trihydroxy-[1,1'-biphenyl]-2-carboxylate ChemAxon average_mass 878.314 ChemAxon mono_mass 877.692441433 ChemAxon smiles [H][C@@](COCCCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC ChemAxon formula C52H96NO7P ChemAxon inchi InChI=1S/C52H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-47-57-49-51(50-59-61(55,56)58-48-46-53(3,4)5)60-52(54)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,33,35,51H,6-8,10,12-14,16,18-20,22,24-26,28,30-32,34,36-50H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,35-33-/t51-/m1/s1 ChemAxon inchikey VNNPAAOAYXMMKU-JCWXPRBNSA-N ChemAxon polar_surface_area 201.67 ChemAxon refractivity 142.35 ChemAxon polarizability 56.89 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 241150 Specdb::MsMs 241151 Specdb::MsMs 241152 Specdb::MsMs 243205 Specdb::MsMs 243206 Specdb::MsMs 243207 Milk (Cow) Type 2 specific 0.8785 2.0 0.048 uM