1.0 2010-04-08 22:04:59 UTC 2025-11-18 22:31:37 UTC FDB001488 Pinolidoxin Pinolidoxin, also known as lethaloxin, is a member of the class of compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. Pinolidoxin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Pinolidoxin can be found in common pea, which makes pinolidoxin a potential biomarker for the consumption of this food product. C18H26O6 338.3954 338.172938564 8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-3-yl (2E,4E)-hexa-2,4-dienoate pinolidoxin 152985-39-2 CCCC1OC(=O)C(CC\C=C\C(O)C1O)OC(=O)\C=C\C=C\C InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+ TXPRZPDVUZCNLB-YECGNMMBSA-N belongs to the class of organic compounds known as oxocins. Oxocins are compounds containing an oxocin ring, which is a eight-member unsaturated aromatic ring containing one oxygen atom and seven carbon atoms. Oxocins Organic compounds Organoheterocyclic compounds Oxocins Aliphatic heteromonocyclic compounds 1,2-diols Carbonyl compounds Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Lactones Organic oxides Oxacyclic compounds Secondary alcohols 1,2-diol Alcohol Aliphatic heteromonocyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxocin Secondary alcohol oxacycle logp 2.40 ALOGPS logs -2.76 ALOGPS solubility 5.86e-01 g/l ALOGPS logp 2.87 ChemAxon pka_strongest_acidic 13.05 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac 8,9-dihydroxy-2-oxo-10-propyl-3,4,5,8,9,10-hexahydro-2H-oxecin-3-yl (2E,4E)-hexa-2,4-dienoate ChemAxon average_mass 338.3954 ChemAxon mono_mass 338.172938564 ChemAxon smiles CCCC1OC(=O)C(CC\C=C\C(O)C1O)OC(=O)\C=C\C=C\C ChemAxon formula C18H26O6 ChemAxon inchi InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+ ChemAxon inchikey TXPRZPDVUZCNLB-YECGNMMBSA-N ChemAxon polar_surface_area 93.06 ChemAxon refractivity 91.83 ChemAxon polarizability 36.54 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 1084548 Specdb::EiMs 3364 Specdb::NmrOneD 267808 Specdb::NmrOneD 267809 Specdb::NmrOneD 267810 Specdb::NmrOneD 267811 Specdb::NmrOneD 267812 Specdb::NmrOneD 267813 Specdb::NmrOneD 267814 Specdb::NmrOneD 267815 Specdb::NmrOneD 267816 Specdb::NmrOneD 267817 Specdb::NmrOneD 267818 Specdb::NmrOneD 267819 Specdb::NmrOneD 267820 Specdb::NmrOneD 267821 Specdb::NmrOneD 267822 Specdb::NmrOneD 267823 Specdb::NmrOneD 267824 Specdb::NmrOneD 267825 Specdb::NmrOneD 267826 Specdb::NmrOneD 267827 Specdb::MsMs 79041 Specdb::MsMs 79042 Specdb::MsMs 79043 Specdb::MsMs 139539 Specdb::MsMs 139540 Specdb::MsMs 139541 Specdb::MsMs 3597523 Specdb::MsMs 3597524 Specdb::MsMs 3597525 Specdb::MsMs 3597526 Specdb::MsMs 3597527 Specdb::MsMs 3597528 Common pea Type 1 specific Pisum sativum 3888