1.02010-04-08 22:05:54 UTC2019-11-26 02:59:29 UTCFDB003673Prostaglandin E-2Prostaglandin e-2 is a member of the class of compounds known as prostaglandins and related compounds. Prostaglandins and related compounds are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid. Prostaglandin e-2 is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Prostaglandin e-2 can be found in soft-necked garlic, which makes prostaglandin e-2 a potential biomarker for the consumption of this food product. C20H32O5352.4651352.224974134(5Z)-7-{3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}hept-5-enoic acid(5Z)-7-{3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}hept-5-enoic acidCCCCCC(O)\C=C\C1C(O)CC(=O)C1C\C=C/CCCC(O)=OInChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+XEYBRNLFEZDVAW-ZQDYKODVSA-N belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.Prostaglandins and related compoundsOrganic compoundsLipids and lipid-like moleculesFatty AcylsEicosanoidsAliphatic homomonocyclic compoundsCarboxylic acidsCyclic alcohols and derivativesCyclic ketonesCyclopentanolsHydrocarbon derivativesHydroxy fatty acidsLong-chain fatty acidsMonocarboxylic acids and derivativesOrganic oxidesUnsaturated fatty acidsAlcoholAliphatic homomonocyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeCyclic alcoholCyclic ketoneCyclopentanolFatty acidHydrocarbon derivativeHydroxy fatty acidKetoneLong-chain fatty acidMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundProstaglandin skeletonSecondary alcoholUnsaturated fatty acidlogp3.31logs-3.90solubility4.40e-02 g/llogp3.23pka_strongest_acidic4.3pka_strongest_basic-1.6iupac(5Z)-7-{3-hydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl}hept-5-enoic acidaverage_mass352.4651mono_mass352.224974134smilesCCCCCC(O)\C=C\C1C(O)CC(=O)C1C\C=C/CCCC(O)=OformulaC20H32O5inchiInChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+inchikeyXEYBRNLFEZDVAW-ZQDYKODVSA-Npolar_surface_area94.83refractivity99.44polarizability40.69rotatable_bond_count12acceptor_count5donor_count3physiological_charge-1formal_charge0Specdb::MsMs61848Specdb::MsMs61849Specdb::MsMs61850Specdb::MsMs118467Specdb::MsMs118468Specdb::MsMs118469Specdb::MsMs3599375Specdb::MsMs3599376Specdb::MsMs3599377Specdb::MsMs3599378Specdb::MsMs3599379Specdb::MsMs3599380Soft-necked garlicType 1specificAllium sativum L. var. sativum4682abortifacient13A chemical substance that interrupts pregnancy after implantation.oxytocic1185A drug that stimulates contraction of the myometrium. Oxytocics are used to induce labour, obstetric at term, to prevent or control postpartum or postabortion haemorrhage, and to assess foetal status in high risk pregnancies. They may also be used alone or with other drugs to induce abortions (abortifacients).tumor promoter1387A role played by a chemical compound which is known to induce a process of carcinogenesis by corrupting normal cellular pathways, leading to the acquistion of tumoral capabilities.