1.0 2010-04-08 22:04:58 UTC 2025-11-18 22:31:14 UTC FDB001439 Ayapin Ayapin belongs to coumarins and derivatives class of compounds. Those are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Ayapin is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Ayapin can be found in sunflower, which makes ayapin a potential biomarker for the consumption of this food product. 6,7-(Methylenedioxy)coumarin 6H-[1,3]dioxolo[4,5-g]chromen-6-one 6H-1,3-Dioxolo(4,5-g)(1)benzopyran-6-one C10H6O4 190.1522 190.02660868 2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one 2H-[1,3]dioxolo[4,5-g]chromen-6-one 494-56-4 O=C1OC2=CC3=C(OCO3)C=C2C=C1 InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2 MLQTZXHZYMNZJE-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 Acetals Benzenoids Benzodioxoles Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran Acetal Aromatic heteropolycyclic compound Benzenoid Benzodioxole Benzopyran Coumarin Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone coumarins logp 1.21 ALOGPS logs -1.90 ALOGPS solubility 2.41e+00 g/l ALOGPS logp 1.41 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac 2H,6H-[1,3]dioxolo[4,5-g]chromen-6-one ChemAxon average_mass 190.1522 ChemAxon mono_mass 190.02660868 ChemAxon smiles O=C1OC2=CC3=C(OCO3)C=C2C=C1 ChemAxon formula C10H6O4 ChemAxon inchi InChI=1S/C10H6O4/c11-10-2-1-6-3-8-9(13-5-12-8)4-7(6)14-10/h1-4H,5H2 ChemAxon inchikey MLQTZXHZYMNZJE-UHFFFAOYSA-N ChemAxon polar_surface_area 44.76 ChemAxon refractivity 47.32 ChemAxon polarizability 17.77 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 104616 Specdb::MsMs 104617 Specdb::MsMs 104618 Specdb::MsMs 170931 Specdb::MsMs 170932 Specdb::MsMs 170933 Specdb::MsMs 3597358 Specdb::MsMs 3597359 Specdb::MsMs 3597360 Specdb::MsMs 3597361 Specdb::MsMs 3597362 Specdb::MsMs 3597363 Sunflower Type 1 specific Helianthus annuus 4232