1.0 2010-04-08 22:06:31 UTC 2025-11-18 22:58:10 UTC FDB005065 Suberosin Suberosin, also known as 7-methoxy-6-prenylcoumarin, 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). Suberosin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Suberosin can be found in lemon, mandarin orange (clementine, tangerine), and sweet orange, which makes suberosin a potential biomarker for the consumption of these food products. 2H-1-Benzopyran-2-one, 7-methoxy-6-(3-methyl-2-butenyl)- 7-Methoxy-6-(3-methyl-2-butenyl)-2H-chromen-2-one 7-Methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)- Coumarin, 7-methoxy-6-(3-methyl-2-butenyl)- (8CI) Suberosin C15H16O3 244.2857 244.109944378 7-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one suberosin 581-31-7 COC1=C(CC=C(C)C)C=C2C=CC(=O)OC2=C1 InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3 RSZDAYHEZSRVHS-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 Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin Ether Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Pyran Pyranone coumarins logp 3.50 ALOGPS logs -4.53 ALOGPS solubility 7.20e-03 g/l ALOGPS logp 3.35 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 7-methoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one ChemAxon average_mass 244.2857 ChemAxon mono_mass 244.109944378 ChemAxon smiles COC1=C(CC=C(C)C)C=C2C=CC(=O)OC2=C1 ChemAxon formula C15H16O3 ChemAxon inchi InChI=1S/C15H16O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4,6-9H,5H2,1-3H3 ChemAxon inchikey RSZDAYHEZSRVHS-UHFFFAOYSA-N ChemAxon polar_surface_area 35.53 ChemAxon refractivity 72.25 ChemAxon polarizability 26.51 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 97446 Specdb::MsMs 97447 Specdb::MsMs 97448 Specdb::MsMs 162171 Specdb::MsMs 162172 Specdb::MsMs 162173 Specdb::MsMs 3601334 Specdb::MsMs 3601335 Specdb::MsMs 3601336 Specdb::MsMs 3601337 Specdb::MsMs 3601338 Specdb::MsMs 3601339 Lemon Type 1 specific Citrus limon 2708 Mandarin orange (Clementine, Tangerine) Type 1 specific Citrus reticulata 85571 Sweet orange Type 1 specific Citrus sinensis 2711