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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 02:18:30 UTC
Update Date2021-09-26 22:59:19 UTC
HMDB IDHMDB0248825
Secondary Accession NumbersNone
Metabolite Identification
Common Name5-(Cycloocten-1-yl)-5-ethyl-barbituric acid
Description5-(Cycloocten-1-yl)-5-ethyl-barbituric acid belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups. Based on a literature review a significant number of articles have been published on 5-(Cycloocten-1-yl)-5-ethyl-barbituric acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(cycloocten-1-yl)-5-ethyl-barbituric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(Cycloocten-1-yl)-5-ethyl-barbituric acid 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
5-(Cycloocten-1-yl)-5-ethyl-barbitateGenerator
5-(Cycloocten-1-yl)-5-ethyl-barbitic acidGenerator
Chemical FormulaC14H20N2O3
Average Molecular Weight264.325
Monoisotopic Molecular Weight264.147392512
IUPAC Name5-(cyclooct-1-en-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
Traditional Name5-(cyclooct-1-en-1-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
CAS Registry NumberNot Available
SMILES
CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCCC1
InChI Identifier
InChI=1S/C14H20N2O3/c1-2-14(10-8-6-4-3-5-7-9-10)11(17)15-13(19)16-12(14)18/h8H,2-7,9H2,1H3,(H2,15,16,17,18,19)
InChI KeyGXDCIRZXDXQCNF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as barbituric acid derivatives. Barbituric acid derivatives are compounds containing a perhydropyrimidine ring substituted at C-2, -4 and -6 by oxo groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazines
Sub ClassPyrimidines and pyrimidine derivatives
Direct ParentBarbituric acid derivatives
Alternative Parents
Substituents
  • Barbiturate
  • Ureide
  • N-acyl urea
  • 1,3-diazinane
  • Dicarboximide
  • Urea
  • Carbonic acid derivative
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3026945
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 ]