1.0 2010-04-08 22:07:15 UTC 2019-11-26 03:01:14 UTC FDB006666 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde is a member of the class of compounds known as alpha amino acid esters. Alpha amino acid esters are ester derivatives of alpha amino acids. 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde can be found in common pea, which makes 1-3-(4,5-dihydrofuranone)-5-(hydroxymethyl)-pyrrole-2-carboxyaldehyde a potential biomarker for the consumption of this food product. C9H9NO4 195.1721 195.053157781 3-[2-hydroxy-5-(hydroxymethyl)-1H-pyrrol-1-yl]-2,3-dihydrofuran-2-one 3-[2-hydroxy-5-(hydroxymethyl)pyrrol-1-yl]-3H-furan-2-one OCC1=CC=C(O)N1C1C=COC1=O InChI=1S/C9H9NO4/c11-5-6-1-2-8(12)10(6)7-3-4-14-9(7)13/h1-4,7,11-12H,5H2 XUVJDFTVUZWJIR-UHFFFAOYSA-N belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Alpha amino acid esters Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Aromatic heteromonocyclic compounds Aromatic alcohols Azacyclic compounds Butenolides Carbonyl compounds Enol esters Heteroaromatic compounds Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Primary alcohols Substituted pyrroles 2-furanone Alcohol Alpha-amino acid ester Aromatic alcohol Aromatic heteromonocyclic compound Azacycle Carbonyl group Carboxylic acid ester Dihydrofuran Enol ester Heteroaromatic compound Hydrocarbon derivative Lactone Monocarboxylic acid or derivatives Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Primary alcohol Pyrrole Substituted pyrrole logp 0.88 ALOGPS logs -1.52 ALOGPS solubility 5.96e+00 g/l ALOGPS logp 0.18 ChemAxon pka_strongest_acidic 10.9 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 3-[2-hydroxy-5-(hydroxymethyl)-1H-pyrrol-1-yl]-2,3-dihydrofuran-2-one ChemAxon average_mass 195.1721 ChemAxon mono_mass 195.053157781 ChemAxon smiles OCC1=CC=C(O)N1C1C=COC1=O ChemAxon formula C9H9NO4 ChemAxon inchi InChI=1S/C9H9NO4/c11-5-6-1-2-8(12)10(6)7-3-4-14-9(7)13/h1-4,7,11-12H,5H2 ChemAxon inchikey XUVJDFTVUZWJIR-UHFFFAOYSA-N ChemAxon polar_surface_area 71.69 ChemAxon refractivity 47.12 ChemAxon polarizability 18.03 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 72699 Specdb::MsMs 72700 Specdb::MsMs 72701 Specdb::MsMs 131685 Specdb::MsMs 131686 Specdb::MsMs 131687 Specdb::MsMs 3603209 Specdb::MsMs 3603210 Specdb::MsMs 3603211 Specdb::MsMs 3603212 Specdb::MsMs 3603213 Specdb::MsMs 3603214 Common pea Type 1 specific Pisum sativum 3888