1.0 2010-04-08 22:06:30 UTC 2025-11-18 22:58:02 UTC FDB005024 Byakangelicol Byakangelicol is a member of the class of compounds known as 5-methoxypsoralens. 5-methoxypsoralens are psoralens containing a methoxy group attached at the C5 position of the psoralen group. Byakangelicol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Byakangelicol can be found in lemon, which makes byakangelicol a potential biomarker for the consumption of this food product. C17H16O6 316.3053 316.094688244 9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4-methoxy-7H-furo[3,2-g]chromen-7-one 9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4-methoxyfuro[3,2-g]chromen-7-one 26091-79-2 COC1=C2C=COC2=C(OC[C@H]2OC2(C)C)C2=C1C=CC(=O)O2 InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1 ORBITTMJKIGFNH-LLVKDONJSA-N belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group. 5-methoxypsoralens Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Anisoles Benzofurans Dialkyl ethers Epoxides Furans Heteroaromatic compounds Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Pyranones and derivatives 1-benzopyran 5-methoxypsoralen Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzofuran Benzopyran Dialkyl ether Ether Furan Heteroaromatic compound Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxirane Pyran Pyranone psoralens logp 2.73 ALOGPS logs -3.70 ALOGPS solubility 6.37e-02 g/l ALOGPS logp 2.17 ChemAxon pka_strongest_basic -3 ChemAxon iupac 9-{[(2R)-3,3-dimethyloxiran-2-yl]methoxy}-4-methoxy-7H-furo[3,2-g]chromen-7-one ChemAxon average_mass 316.3053 ChemAxon mono_mass 316.094688244 ChemAxon smiles COC1=C2C=COC2=C(OC[C@H]2OC2(C)C)C2=C1C=CC(=O)O2 ChemAxon formula C17H16O6 ChemAxon inchi InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-16-14-10(6-7-20-14)13(19-3)9-4-5-12(18)22-15(9)16/h4-7,11H,8H2,1-3H3/t11-/m1/s1 ChemAxon inchikey ORBITTMJKIGFNH-LLVKDONJSA-N ChemAxon polar_surface_area 70.43 ChemAxon refractivity 81.12 ChemAxon polarizability 31.86 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 108372 Specdb::MsMs 108373 Specdb::MsMs 108374 Specdb::MsMs 175575 Specdb::MsMs 175576 Specdb::MsMs 175577 Specdb::MsMs 3601262 Specdb::MsMs 3601263 Specdb::MsMs 3601264 Specdb::MsMs 3601265 Specdb::MsMs 3601266 Specdb::MsMs 3601267 Lemon Type 1 specific Citrus limon 2708