1.0 2010-04-08 22:15:01 UTC 2019-11-26 03:18:54 UTC FDB020422 Pratenol B Constituent of Trifolium pratense (red clover). Pratenol B is found in tea and herbs and spices. C15H12O7 304.2516 304.058302738 (2E)-3-(7-hydroxy-2H-chromen-3-yl)-4-oxohex-2-enedioic acid (2E)-3-(7-hydroxy-2H-chromen-3-yl)-4-oxohex-2-enedioic acid 147710-51-8 OC(=O)CC(=O)C(=C\C(O)=O)\C1=CC2=C(OC1)C=C(O)C=C2 InChI=1S/C15H12O7/c16-10-2-1-8-3-9(7-22-13(8)4-10)11(5-14(18)19)12(17)6-15(20)21/h1-5,16H,6-7H2,(H,18,19)(H,20,21)/b11-5+ WKBLWDNPQQYILN-VZUCSPMQSA-N belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. 1-benzopyrans Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds 1,3-dicarbonyl compounds 1-hydroxy-2-unsubstituted benzenoids Acryloyl compounds Alkyl aryl ethers Alpha-branched alpha,beta-unsaturated ketones Beta-hydroxy ketones Beta-keto acids and derivatives Carboxylic acids Dicarboxylic acids and derivatives Enones Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain keto acids and derivatives Organic oxides Oxacyclic compounds Unsaturated fatty acids b'-hydroxy-alpha,beta-unsaturated ketones 1,3-dicarbonyl compound 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Acryloyl-group Alkyl aryl ether Alpha,beta-unsaturated ketone Alpha-branched alpha,beta-unsaturated-ketone Aromatic heteropolycyclic compound B'-hydroxy-alpha,beta-unsaturated-ketone Benzenoid Beta-hydroxy ketone Beta-keto acid Carbonyl group Carboxylic acid Carboxylic acid derivative Dicarboxylic acid or derivatives Enone Ether Fatty acyl Heterocyclic fatty acid Hydrocarbon derivative Hydroxy fatty acid Keto acid Ketone Medium-chain keto acid Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Unsaturated fatty acid logp 1.45 ALOGPS logs -3.71 ALOGPS solubility 5.98e-02 g/l ALOGPS logp 1.34 ChemAxon pka_strongest_acidic 2.91 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (2E)-3-(7-hydroxy-2H-chromen-3-yl)-4-oxohex-2-enedioic acid ChemAxon average_mass 304.2516 ChemAxon mono_mass 304.058302738 ChemAxon smiles OC(=O)CC(=O)C(=C\C(O)=O)\C1=CC2=C(OC1)C=C(O)C=C2 ChemAxon formula C15H12O7 ChemAxon inchi InChI=1S/C15H12O7/c16-10-2-1-8-3-9(7-22-13(8)4-10)11(5-14(18)19)12(17)6-15(20)21/h1-5,16H,6-7H2,(H,18,19)(H,20,21)/b11-5+ ChemAxon inchikey WKBLWDNPQQYILN-VZUCSPMQSA-N ChemAxon polar_surface_area 121.13 ChemAxon refractivity 75.51 ChemAxon polarizability 28.1 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14195 Specdb::CMs 46872 Specdb::CMs 130693 Specdb::CMs 138427 Specdb::MsMs 297286 Specdb::MsMs 297287 Specdb::MsMs 297288 Specdb::MsMs 338776 Specdb::MsMs 338777 Specdb::MsMs 338778 Specdb::MsMs 2321977 Specdb::MsMs 2321978 Specdb::MsMs 2321979 Specdb::MsMs 2613574 Specdb::MsMs 2613575 Specdb::MsMs 2613576 HMDB40631 #<Reference:0x000055ce31bd3ee0> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442