Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 21:12:34 UTC
Update Date2021-09-26 22:51:27 UTC
HMDB IDHMDB0244006
Secondary Accession NumbersNone
Metabolite Identification
Common NamePyrenedecanoic acid
DescriptionPyrenedecanoic acid, also known as pyrenedecanoate, belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system. Based on a literature review a significant number of articles have been published on Pyrenedecanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyrenedecanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyrenedecanoic 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
PyrenedecanoateGenerator
Chemical FormulaC26H28O2
Average Molecular Weight372.508
Monoisotopic Molecular Weight372.208930142
IUPAC Name10-(pyren-1-yl)decanoic acid
Traditional Name10-(pyren-1-yl)decanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C4
InChI Identifier
InChI=1S/C26H28O2/c27-24(28)12-7-5-3-1-2-4-6-9-19-13-14-22-16-15-20-10-8-11-21-17-18-23(19)26(22)25(20)21/h8,10-11,13-18H,1-7,9,12H2,(H,27,28)
InChI KeyPIMKEUIWMFJVNB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrenes. Pyrenes are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPyrenes
Sub ClassNot Available
Direct ParentPyrenes
Alternative Parents
Substituents
  • Pyrene
  • Phenanthrene
  • Naphthalene
  • Medium-chain fatty acid
  • Fatty acyl
  • Fatty acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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
PropertyValueSource
logP7.88ALOGPS
logP7.48ChemAxon
logS-8.8ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity114.84 m³·mol⁻¹ChemAxon
Polarizability45.13 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+200.57930932474
DeepCCS[M-H]-197.83830932474
DeepCCS[M-2H]-232.37430932474
DeepCCS[M+Na]+208.66530932474
AllCCS[M+H]+196.932859911
AllCCS[M+H-H2O]+194.332859911
AllCCS[M+NH4]+199.432859911
AllCCS[M+Na]+200.132859911
AllCCS[M-H]-201.032859911
AllCCS[M+Na-2H]-201.832859911
AllCCS[M+HCOO]-202.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pyrenedecanoic acidOC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C44914.6Standard polar33892256
Pyrenedecanoic acidOC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C43079.6Standard non polar33892256
Pyrenedecanoic acidOC(=O)CCCCCCCCCC1=C2C=CC3=CC=CC4=C3C2=C(C=C1)C=C43659.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyrenedecanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-014i-2192000000-d9bf4a20588f4ba0dffa2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrenedecanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrenedecanoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrenedecanoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrenedecanoic acid 10V, Positive-QTOFsplash10-00di-0009000000-647ffa7b5db6126a088e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrenedecanoic acid 20V, Positive-QTOFsplash10-056u-0194000000-dd858864ccd12119410b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrenedecanoic acid 40V, Positive-QTOFsplash10-004i-1190000000-975db643d4a19adff6822021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrenedecanoic acid 10V, Negative-QTOFsplash10-00di-0009000000-6d7d48fb165486d0f40f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrenedecanoic acid 20V, Negative-QTOFsplash10-05di-3019000000-1d9a817dce92fa5a39552021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrenedecanoic acid 40V, Negative-QTOFsplash10-0gdl-1090000000-c80f44b84078a9f42d3e2021-10-12Wishart 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 ID143016
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound162908
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 ]