Hmdb loader
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:48:47 UTC
Update Date2021-09-26 23:03:27 UTC
HMDB IDHMDB0251454
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiphenyl-1-pyrenylphosphine
DescriptionDiphenyl-1-pyrenylphosphine belongs to the class of organic compounds known as phenylphosphines and derivatives. Phenylphosphines and derivatives are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group. Based on a literature review very few articles have been published on Diphenyl-1-pyrenylphosphine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diphenyl-1-pyrenylphosphine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diphenyl-1-pyrenylphosphine 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
SynonymsNot Available
Chemical FormulaC28H19P
Average Molecular Weight386.434
Monoisotopic Molecular Weight386.12243761
IUPAC Namediphenyl(pyren-1-yl)phosphane
Traditional Namediphenyl(pyren-1-yl)phosphane
CAS Registry NumberNot Available
SMILES
C1=CC=C(C=C1)P(C1=CC=CC=C1)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
InChI Identifier
InChI=1S/C28H19P/c1-3-10-23(11-4-1)29(24-12-5-2-6-13-24)26-19-17-22-15-14-20-8-7-9-21-16-18-25(26)28(22)27(20)21/h1-19H
InChI KeyDSYGKYCYNVHCNQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylphosphines and derivatives. Phenylphosphines and derivatives are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylphosphines and derivatives
Direct ParentPhenylphosphines and derivatives
Alternative Parents
Substituents
  • Triphenylphosphine
  • Pyrene
  • Phenanthrene
  • Naphthalene
  • Phenylphosphine
  • Phosphine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organophosphorus compound
  • 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
logP8.52ALOGPS
logP7.43ChemAxon
logS-9.2ALOGPS
pKa (Strongest Basic)-8.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity122.29 m³·mol⁻¹ChemAxon
Polarizability43.25 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+197.63930932474
DeepCCS[M-H]-195.28130932474
DeepCCS[M-2H]-228.9430932474
DeepCCS[M+Na]+204.05130932474
AllCCS[M+H]+194.832859911
AllCCS[M+H-H2O]+192.332859911
AllCCS[M+NH4]+197.232859911
AllCCS[M+Na]+197.832859911
AllCCS[M-H]-160.432859911
AllCCS[M+Na-2H]-157.932859911
AllCCS[M+HCOO]-155.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Diphenyl-1-pyrenylphosphineC1=CC=C(C=C1)P(C1=CC=CC=C1)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C14880.3Standard polar33892256
Diphenyl-1-pyrenylphosphineC1=CC=C(C=C1)P(C1=CC=CC=C1)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C13412.7Standard non polar33892256
Diphenyl-1-pyrenylphosphineC1=CC=C(C=C1)P(C1=CC=CC=C1)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C13840.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Diphenyl-1-pyrenylphosphine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-4009000000-c3e3664ca231c4fd345a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Diphenyl-1-pyrenylphosphine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 10V, Positive-QTOFsplash10-000i-0009000000-8e5fd374274b54b4dfcd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 20V, Positive-QTOFsplash10-000i-0009000000-8e5fd374274b54b4dfcd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 40V, Positive-QTOFsplash10-0019-0409000000-173705455232f90925b82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 10V, Negative-QTOFsplash10-000i-0009000000-022c3f0a319055dd10d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 20V, Negative-QTOFsplash10-000i-0009000000-022c3f0a319055dd10d22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Diphenyl-1-pyrenylphosphine 40V, Negative-QTOFsplash10-000i-0009000000-89cab23a931d486532d12021-10-12Wishart 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 ID115544
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound130626
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 ]