1.0 2010-04-08 22:10:52 UTC 2019-11-26 03:08:54 UTC FDB013713 Buntansin A Constituent of Citrus grandis (pummelo). Buntansin A is found in citrus. 7-Methoxycoumarin-6-carboxylic acid Buntansin Buntansin A C11H8O5 220.1782 220.037173366 7-methoxy-2-oxo-2H-chromene-6-carboxylic acid 7-methoxy-2-oxochromene-6-carboxylic acid 52525-63-0 COC1=C(C=C2C=CC(=O)OC2=C1)C(O)=O InChI=1S/C11H8O5/c1-15-9-5-8-6(2-3-10(12)16-8)4-7(9)11(13)14/h2-5H,1H3,(H,13,14) GQYZDAIERJIQDI-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Coumarins and derivatives Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Anisoles Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives O-methoxybenzoic acids and derivatives Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Carboxylic acid Carboxylic acid derivative Coumarin Ether Heteroaromatic compound Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives O-methoxybenzoic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone logp 1.91 ALOGPS logs -2.39 ALOGPS solubility 8.93e-01 g/l ALOGPS melting_point Mp 237-239° (216-217°) logp 1.28 ChemAxon pka_strongest_acidic 3.83 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 7-methoxy-2-oxo-2H-chromene-6-carboxylic acid ChemAxon average_mass 220.1782 ChemAxon mono_mass 220.037173366 ChemAxon smiles COC1=C(C=C2C=CC(=O)OC2=C1)C(O)=O ChemAxon formula C11H8O5 ChemAxon inchi InChI=1S/C11H8O5/c1-15-9-5-8-6(2-3-10(12)16-8)4-7(9)11(13)14/h2-5H,1H3,(H,13,14) ChemAxon inchikey GQYZDAIERJIQDI-UHFFFAOYSA-N ChemAxon polar_surface_area 72.83 ChemAxon refractivity 55.27 ChemAxon polarizability 20.57 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24217 Specdb::CMs 44180 Specdb::CMs 146295 Specdb::MsMs 62658 Specdb::MsMs 62659 Specdb::MsMs 62660 Specdb::MsMs 119433 Specdb::MsMs 119434 Specdb::MsMs 119435 Specdb::MsMs 2362259 Specdb::MsMs 2362260 Specdb::MsMs 2362261 Specdb::MsMs 2600135 Specdb::MsMs 2600136 Specdb::MsMs 2600137 HMDB35086 #<Reference:0x000055ce32fa0748> Citrus Unknown generic