1.0 2020-04-02 17:54:04 UTC 2025-11-19 03:07:57 UTC FDB097378 Tragopogonic acid C36H28O16 716.604 716.137734822 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxoethyl]benzoic acid 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxoethyl]benzoic acid O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=C2C=C(C=C(O)C(=O)C2=C(O)C(O)=C1)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34+,35-/m0/s1 KMJPKUVSXFVQGZ-TVRUMRKCSA-N belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Stilbenes Organic compounds Phenylpropanoids and polyketides Stilbenes Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl-phenylketones Aryl alkyl ketones Benzoic acids Benzoyl derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Resorcinols Salicylic acids Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl-phenylketone Aromatic homomonocyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzoic acid Benzoic acid or derivatives Benzoyl Carboxylic acid Carboxylic acid derivative Dihydroxybenzoic acid Hydrocarbon derivative Hydroxybenzoic acid Ketone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Phenol Phenylketone Resorcinol Salicylic acid Salicylic acid or derivatives Stilbene Vinylogous acid logp 2.35 ALOGPS logs -3.39 ALOGPS solubility 1.18e-01 g/l ALOGPS logp 2.76 ChemAxon pka_strongest_acidic 2.88 ChemAxon pka_strongest_basic -5.8 ChemAxon iupac 2,4-dihydroxy-6-[2-(4-hydroxyphenyl)-2-oxoethyl]benzoic acid ChemAxon average_mass 716.604 ChemAxon mono_mass 716.137734822 ChemAxon smiles O[C@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=C2C=C(C=C(O)C(=O)C2=C(O)C(O)=C1)[C@H]1OC2=CC(O)=CC(O)=C2C[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1 ChemAxon formula C36H28O16 ChemAxon inchi InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29+,34+,35-/m0/s1 ChemAxon inchikey KMJPKUVSXFVQGZ-TVRUMRKCSA-N ChemAxon polar_surface_area 115.06 ChemAxon refractivity 74.38 ChemAxon polarizability 27.97 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1254730 Specdb::MsMs 1254731 Specdb::MsMs 1254732 Specdb::MsMs 1369930 Specdb::MsMs 1369931 Specdb::MsMs 1369932 Common salsify Type 1 specific Tragopogon porrifolius 13731 Milk (Cow) Type 2 specific 119.55 336.0 1.2 uM