1.0 2010-04-08 22:09:53 UTC 2025-11-18 23:32:00 UTC FDB011901 Vellein Vellein is a member of the class of compounds known as coumarin glycosides. Coumarin glycosides are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Vellein is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Vellein can be found in wild celery, which makes vellein a potential biomarker for the consumption of this food product. Vellein C20H24O8 392.3998 392.147117744 8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one 8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-2-one CC(C)=CCC1=C2OC(=O)C=CC2=CC=C1OC1OC(CO)C(O)C(O)C1O InChI=1S/C20H24O8/c1-10(2)3-6-12-13(7-4-11-5-8-15(22)28-19(11)12)26-20-18(25)17(24)16(23)14(9-21)27-20/h3-5,7-8,14,16-18,20-21,23-25H,6,9H2,1-2H3 QPAYBYCPZSAASE-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarin glycosides. These are aromatic compounds containing a carbohydrate moiety glycosidically bound to a coumarin moiety. Coumarin glycosides Organic compounds Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Aromatic heteropolycyclic compounds 1-benzopyrans Acetals Benzenoids Heteroaromatic compounds Hexoses Hydrocarbon derivatives Lactones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols 1-benzopyran Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran Coumarin o-glycoside Coumarin-7-o-glycoside Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Lactone Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol logp 0.61 ALOGPS logs -2.52 ALOGPS solubility 1.18e+00 g/l ALOGPS melting_point Mp 187.5-189° logp 0.94 ChemAxon pka_strongest_acidic 12.2 ChemAxon pka_strongest_basic -3 ChemAxon iupac 8-(3-methylbut-2-en-1-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2H-chromen-2-one ChemAxon average_mass 392.3998 ChemAxon mono_mass 392.147117744 ChemAxon smiles CC(C)=CCC1=C2OC(=O)C=CC2=CC=C1OC1OC(CO)C(O)C(O)C1O ChemAxon formula C20H24O8 ChemAxon inchi InChI=1S/C20H24O8/c1-10(2)3-6-12-13(7-4-11-5-8-15(22)28-19(11)12)26-20-18(25)17(24)16(23)14(9-21)27-20/h3-5,7-8,14,16-18,20-21,23-25H,6,9H2,1-2H3 ChemAxon inchikey QPAYBYCPZSAASE-UHFFFAOYSA-N ChemAxon polar_surface_area 125.68 ChemAxon refractivity 99.92 ChemAxon polarizability 39.61 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 7 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 80235 Specdb::MsMs 80236 Specdb::MsMs 80237 Specdb::MsMs 141048 Specdb::MsMs 141049 Specdb::MsMs 141050 Specdb::MsMs 3605281 Specdb::MsMs 3605282 Specdb::MsMs 3605283 Specdb::MsMs 3605284 Specdb::MsMs 3605285 Specdb::MsMs 3605286 Wild celery Type 1 specific Apium graveolens 4045