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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:28:02 UTC
Update Date2021-09-26 23:12:49 UTC
HMDB IDHMDB0256853
Secondary Accession NumbersNone
Metabolite Identification
Common NameProstaglandin E2 methyl ester
Descriptionmethyl 7-[3-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoate 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 very few articles have been published on methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Prostaglandin e2 methyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Prostaglandin E2 methyl ester is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
Methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoic acidGenerator
Prostaglandin e2 methyl ester, (5Z,8beta,11alpha,12alpha,13E,15R)-isomerMeSH
PGE2 methyl esterMeSH
Prostaglandin e2 methyl ester, (5Z,8beta,11alpha,12alpha,13E,15S)-isomerMeSH
Prostaglandin e2 methyl ester, (5Z,11alpha,13E,15R)-isomerMeSH
Prostaglandin e2 methyl ester, (5Z,8beta,11beta,12alpha,13E,15R)-isomerMeSH
Prostaglandin e2 methyl ester, (5Z,8beta,11beta,12alpha,13E,15S)-isomerMeSH
Chemical FormulaC21H34O5
Average Molecular Weight366.498
Monoisotopic Molecular Weight366.240624195
IUPAC Namemethyl 7-[3-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoate
Traditional Namemethyl 7-[3-hydroxy-2-(3-hydroxyoct-1-en-1-yl)-5-oxocyclopentyl]hept-5-enoate
CAS Registry NumberNot Available
SMILES
CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)OC
InChI Identifier
InChI=1S/C21H34O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-18,20,22,24H,3-4,6-7,9-12,15H2,1-2H3
InChI KeyWGCXTGBZBFBQPP-UHFFFAOYSA-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
  • Fatty alcohol
  • Fatty acid ester
  • Fatty acid methyl ester
  • Cyclopentanol
  • Cyclic alcohol
  • Methyl ester
  • Cyclic ketone
  • Ketone
  • Carboxylic acid ester
  • Secondary alcohol
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alcohol
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21230688
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53394160
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]