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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:57:21 UTC
Update Date2021-09-26 23:12:08 UTC
HMDB IDHMDB0256470
Secondary Accession NumbersNone
Metabolite Identification
Common NamePhospho-ibuprofen
DescriptionPhospho-ibuprofen, also known as MDC 917, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a significant number of articles have been published on Phospho-ibuprofen. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phospho-ibuprofen is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phospho-ibuprofen 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
2-[4-(2-Methylpropyl)phenyl]-2-phosphopropanoateHMDB
MDC 917HMDB
2-(4-Isobutylphenyl)propionic acid 4-(diethoxyphosphoryloxy)butyl esterHMDB
MDC-917HMDB
Chemical FormulaC13H17O4P
Average Molecular Weight268.249
Monoisotopic Molecular Weight268.086446025
IUPAC Name2-[4-(2-methylpropyl)phenyl]-2-phosphopropanoic acid
Traditional Name2-[4-(2-methylpropyl)phenyl]-2-phosphopropanoic acid
CAS Registry NumberNot Available
SMILES
CC(C)CC1=CC=C(C=C1)C(C)(C(O)=O)P(=O)=O
InChI Identifier
InChI=1S/C13H17O4P/c1-9(2)8-10-4-6-11(7-5-10)13(3,12(14)15)18(16)17/h4-7,9H,8H2,1-3H3,(H,14,15)
InChI KeyZXIUZHKMKUFJIG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Phospho-ibuprofen GC-MS (Non-derivatized) - 70eV, Positivesplash10-002f-7890000000-5ead2b65b7e07ccb131e2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phospho-ibuprofen GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phospho-ibuprofen GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phospho-ibuprofen GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
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 ID66001035
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound129846570
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 ]