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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-05-17 00:54:40 UTC
Update Date2022-03-07 03:17:43 UTC
HMDB IDHMDB0060337
Secondary Accession Numbers
  • HMDB60337
Metabolite Identification
Common Name1,6-Dimethoxypyrene
Description1,6-Dimethoxypyrene 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. 1,6-Dimethoxypyrene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,6-Dimethoxypyrene exists in all living organisms, ranging from bacteria to humans. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
Structure
Data?1563866046
SynonymsNot Available
Chemical FormulaC18H14O2
Average Molecular Weight262.3026
Monoisotopic Molecular Weight262.099379692
IUPAC Name1,6-dimethoxypyrene
Traditional Name1,6-dimethoxypyrene
CAS Registry NumberNot Available
SMILES
COC1=C2C=CC3=C4C(C=CC(C=C1)=C24)=C(OC)C=C3
InChI Identifier
InChI=1S/C18H14O2/c1-19-15-9-5-11-4-8-14-16(20-2)10-6-12-3-7-13(15)17(11)18(12)14/h3-10H,1-2H3
InChI KeyWFKVWBRLOQDNIT-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
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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
Water Solubility7.2e-05 g/LALOGPS
logP4.79ALOGPS
logP3.97ChemAxon
logS-6.6ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity79.65 m³·mol⁻¹ChemAxon
Polarizability28.96 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+161.61131661259
DarkChem[M-H]-164.08331661259
DeepCCS[M-2H]-206.5230932474
DeepCCS[M+Na]+181.74730932474
AllCCS[M+H]+159.932859911
AllCCS[M+H-H2O]+156.032859911
AllCCS[M+NH4]+163.532859911
AllCCS[M+Na]+164.532859911
AllCCS[M-H]-167.132859911
AllCCS[M+Na-2H]-166.132859911
AllCCS[M+HCOO]-165.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,6-DimethoxypyreneCOC1=C2C=CC3=C4C(C=CC(C=C1)=C24)=C(OC)C=C33693.9Standard polar33892256
1,6-DimethoxypyreneCOC1=C2C=CC3=C4C(C=CC(C=C1)=C24)=C(OC)C=C32533.6Standard non polar33892256
1,6-DimethoxypyreneCOC1=C2C=CC3=C4C(C=CC(C=C1)=C24)=C(OC)C=C32762.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,6-Dimethoxypyrene GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0090000000-47ae6747deb63b510fc12017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,6-Dimethoxypyrene 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 - 1,6-Dimethoxypyrene 10V, Positive-QTOFsplash10-03di-0090000000-e52c6d67354cdb88f4dd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Dimethoxypyrene 20V, Positive-QTOFsplash10-03di-0090000000-a81a3e9afcce3a220eb22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Dimethoxypyrene 40V, Positive-QTOFsplash10-001i-0390000000-36e4217346fa037593592017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Dimethoxypyrene 10V, Negative-QTOFsplash10-03di-0090000000-9bda9be24f624eb1b7ac2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Dimethoxypyrene 20V, Negative-QTOFsplash10-03di-0090000000-14b757c987531ec4cef92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,6-Dimethoxypyrene 40V, Negative-QTOFsplash10-01q9-1090000000-852f17ffcb89afed89cf2017-10-06Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
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 IDC18260
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9543291
PDB IDNot Available
ChEBI ID81611
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. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]

Enzymes

General function:
Not Available
Specific function:
N5-glutamine methyltransferase responsible for the methylation of the GGQ triplet of the mitochondrial translation release factor MTRF1L.
Gene Name:
HEMK1
Uniprot ID:
Q9Y5R4
Molecular weight:
Not Available
Reactions
1-Hydroxy-6-methoxypyrene + CH3-R → 1,6-Dimethoxypyrene + Rdetails
General function:
Not Available
Specific function:
Probable methyltransferase (By similarity).
Gene Name:
METTL2B
Uniprot ID:
Q6P1Q9
Molecular weight:
Not Available
Reactions
1-Hydroxy-6-methoxypyrene + CH3-R → 1,6-Dimethoxypyrene + Rdetails
General function:
Not Available
Specific function:
Probable methyltransferase (By similarity).
Gene Name:
METTL6
Uniprot ID:
Q8TCB7
Molecular weight:
Not Available
Reactions
1-Hydroxy-6-methoxypyrene + CH3-R → 1,6-Dimethoxypyrene + Rdetails
General function:
Not Available
Specific function:
Methyltransferase that may act on DNA.
Gene Name:
WBSCR22
Uniprot ID:
O43709
Molecular weight:
Not Available
Reactions
1-Hydroxy-6-methoxypyrene + CH3-R → 1,6-Dimethoxypyrene + Rdetails