Showing metabocard for 13,14-Dihydro PGF2a (BMDB0004239)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:08:44 UTC
Update Date2020-04-22 15:13:34 UTC
BMDB IDBMDB0004239
Secondary Accession Numbers
  • BMDB04239
Metabolite Identification
Common Name13,14-Dihydro PGF2a
Description13,14-Dihydro PGF2a 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. Based on a literature review a small amount of articles have been published on 13,14-Dihydro PGF2a.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
13,14-Dihydro-prostaglandin F2alphaMeSH
13,14-Dihydroprostaglandin F2alphaMeSH
13,14-Dihydro-PGF2alphaMeSH
13,14-Dihydroprostaglandin F2alpha, (5Z,9alpha,11alpha)-isomerMeSH
(5Z,9-alpha,11-alpha,15S)-9,11,15-Trihydroxy-prost-5-en-1-OateHMDB
(5Z,9-alpha,11-alpha,15S)-9,11,15-Trihydroxy-prost-5-en-1-Oic acidHMDB
13,14-dihydro-PGF2-alphaHMDB
13,14-DihydrodinoprostHMDB
13,14-Dihydroprostaglandin F2-alphaHMDB
7-(3,5-Dihydroxy-2-(3-hydroxyoctyl)cyclopentyl)-5-heptenoateHMDB
7-(3,5-Dihydroxy-2-(3-hydroxyoctyl)cyclopentyl)-5-heptenoic acidHMDB
(5E)-7-[3,5-Dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]hept-5-enoateGenerator, HMDB
Chemical FormulaC20H36O5
Average Molecular Weight356.4968
Monoisotopic Molecular Weight356.256274262
IUPAC Name(5E)-7-[3,5-dihydroxy-2-(3-hydroxyoctyl)cyclopentyl]hept-5-enoic acid
Traditional Name13,14-dihydro-pgf2-α
CAS Registry Number27376-74-5
SMILES
CCCCCC(O)CCC1C(O)CC(O)C1C\C=C\CCCC(O)=O
InChI Identifier
InChI=1S/C20H36O5/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/h4,7,15-19,21-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4+
InChI KeyLLQBSJQTCKVWTD-QPJJXVBHSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassEicosanoids
Direct ParentProstaglandins and related compounds
Alternative Parents
Substituents
  • Prostaglandin skeleton
  • Long-chain fatty acid
  • Hydroxy fatty acid
  • Cyclopentanol
  • Fatty acid
  • Unsaturated fatty acid
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.183Not Available
Predicted Properties
PropertyValueSource
logP4.1ALOGPS
logP2.82ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)4.31ChemAxon
pKa (Strongest Basic)-1.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity99.51 m³·mol⁻¹ChemAxon
Polarizability42.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-01q0-6398000000-6336b0f9c8622102b3ddView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-00gi-3400279000-b9a5a3f06dbbfac61228View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-0009000000-e73ee683923f18658db0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dr-2289000000-141f8c955665a3884c1cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05bf-9170000000-6f21abde220bd787fc46View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4r-0009000000-81348dda2ad025fd81d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-1029000000-7ccfba41f1513e5d36ccView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9042000000-738256e4d93d4bfdc448View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-0019000000-b100e87d9e613b0c680dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9556000000-43a5141208d1df0dc9fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fu-9400000000-8f60cd186586af166944View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-ca50430fcebead154dceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0059000000-f1c4ada2baf575a9aba1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000x-7192000000-fca35727e2408193ef27View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0004239
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023344
KNApSAcK IDNot Available
Chemspider ID4938997
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6434009
PDB IDNot Available
ChEBI ID170865
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available