1.0 2010-04-08 22:07:59 UTC 2020-02-24 19:10:50 UTC FDB008222 Brevifolincarboxylic acid 9-sulfate Constituent of Punica granatum (pomegranate). Brevifolincarboxylic acid 9-sulfate is found in fruits and pomegranate. Brevifolin carboxylic acid-10-monosulfate Brevifolin carboxylic acid-10-monosulphate Brevifolincarboxylic acid 9-sulfate C13H8O11S 372.261 371.978731788 7,8-dihydroxy-3,5-dioxo-9-(sulfooxy)-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylic acid 7,8-dihydroxy-3,5-dioxo-9-(sulfooxy)-1H,2H-cyclopenta[c]isochromene-1-carboxylic acid 90-24-4 OC(=O)C1CC(=O)C2=C1C1=C(OS(O)(=O)=O)C(O)=C(O)C=C1C(=O)O2 InChI=1S/C13H8O11S/c14-5-2-4-8(11(9(5)16)24-25(20,21)22)7-3(12(17)18)1-6(15)10(7)23-13(4)19/h2-3,14,16H,1H2,(H,17,18)(H,20,21,22) FOTVSXFSPLKLQZ-UHFFFAOYSA-N belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1. Isocoumarins and derivatives Organic compounds Phenylpropanoids and polyketides Isocoumarins and derivatives Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 2-benzopyrans Aryl alkyl ketones Arylsulfates Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Pyranones and derivatives Sulfuric acid monoesters 1-hydroxy-2-unsubstituted benzenoid 2-benzopyran Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Arylsulfate Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Isocoumarin Ketone Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp -0.18 ALOGPS logs -1.92 ALOGPS solubility 4.49e+00 g/l ALOGPS logp 0.59 ChemAxon pka_strongest_acidic -2.6 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 7,8-dihydroxy-3,5-dioxo-9-(sulfooxy)-1H,2H,3H,5H-cyclopenta[c]isochromene-1-carboxylic acid ChemAxon average_mass 372.261 ChemAxon mono_mass 371.978731788 ChemAxon smiles OC(=O)C1CC(=O)C2=C1C1=C(OS(O)(=O)=O)C(O)=C(O)C=C1C(=O)O2 ChemAxon formula C13H8O11S ChemAxon inchi InChI=1S/C13H8O11S/c14-5-2-4-8(11(9(5)16)24-25(20,21)22)7-3(12(17)18)1-6(15)10(7)23-13(4)19/h2-3,14,16H,1H2,(H,17,18)(H,20,21,22) ChemAxon inchikey FOTVSXFSPLKLQZ-UHFFFAOYSA-N ChemAxon polar_surface_area 184.73 ChemAxon refractivity 77.02 ChemAxon polarizability 30.19 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18375 Specdb::CMs 42541 Specdb::CMs 147370 Specdb::CMs 150813 Specdb::CMs 279804 Specdb::MsMs 83298 Specdb::MsMs 83299 Specdb::MsMs 83300 Specdb::MsMs 144876 Specdb::MsMs 144877 Specdb::MsMs 144878 Specdb::MsMs 2744745 Specdb::MsMs 2744746 Specdb::MsMs 2744747 Specdb::MsMs 2937160 Specdb::MsMs 2937161 Specdb::MsMs 2937162 Specdb::NmrOneD 164789 Specdb::NmrOneD 164790 Specdb::NmrOneD 164791 Specdb::NmrOneD 164792 Specdb::NmrOneD 164793 Specdb::NmrOneD 164794 Specdb::NmrOneD 164795 Specdb::NmrOneD 164796 Specdb::NmrOneD 164797 Specdb::NmrOneD 164798 Specdb::NmrOneD 164799 Specdb::NmrOneD 164800 Specdb::NmrOneD 164801 Specdb::NmrOneD 164802 Specdb::NmrOneD 164803 Specdb::NmrOneD 164804 Specdb::NmrOneD 164805 Specdb::NmrOneD 164806 Specdb::NmrOneD 164807 Specdb::NmrOneD 164808 HMDB31592 #<Reference:0x00007f093c0dbc08> #<Reference:0x00007f093c0dba50> Fruits Unknown generic Pomegranate Type 1 specific Punica granatum 22663