Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2018-06-07 00:53:56 UTC
Update Date2022-03-07 03:18:15 UTC
HMDB IDHMDB0240273
Secondary Accession NumbersNone
Metabolite Identification
Common NamePyrvinium
DescriptionPyrvinium, also known as molevac or pyrcon, belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond. Pyrvinium is considered to be a practically insoluble (in water) and relatively neutral molecule.
Structure
Data?1563892741
SynonymsNot Available
Chemical FormulaC26H28N3
Average Molecular Weight382.53
Monoisotopic Molecular Weight382.227774334
IUPAC Name2-[(E)-2-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethenyl]-6-(dimethylamino)-1-methylquinolin-1-ium
Traditional Namepyrvinium
CAS Registry NumberNot Available
SMILES
CN(C)C1=CC2=C(C=C1)[N+](C)=C(\C=C\C1=C(C)N(C(C)=C1)C1=CC=CC=C1)C=C2
InChI Identifier
InChI=1S/C26H28N3/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5/h6-18H,1-5H3/q+1
InChI KeyQMHSXPLYMTVAMK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrroles
Sub ClassSubstituted pyrroles
Direct ParentPhenylpyrroles
Alternative Parents
Substituents
  • Aminoquinoline
  • 1-phenylpyrrole
  • Quinoline
  • Tertiary aliphatic/aromatic amine
  • Dialkylarylamine
  • Benzenoid
  • Pyridinium
  • Pyridine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Tertiary amine
  • Azacycle
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organonitrogen compound
  • Organic cation
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
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
logP2.04ALOGPS
logP1.41ChemAxon
logS-6.2ALOGPS
pKa (Strongest Basic)1.48ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.05 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity136.12 m³·mol⁻¹ChemAxon
Polarizability47.31 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+193.39230932474
DeepCCS[M-H]-190.99630932474
DeepCCS[M-2H]-224.02230932474
DeepCCS[M+Na]+199.30530932474
AllCCS[M+H]+198.432859911
AllCCS[M+H-H2O]+195.532859911
AllCCS[M+NH4]+201.132859911
AllCCS[M+Na]+201.932859911
AllCCS[M-H]-202.132859911
AllCCS[M+Na-2H]-202.232859911
AllCCS[M+HCOO]-202.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PyrviniumCN(C)C1=CC2=C(C=C1)[N+](C)=C(\C=C\C1=C(C)N(C(C)=C1)C1=CC=CC=C1)C=C24552.1Standard polar33892256
PyrviniumCN(C)C1=CC2=C(C=C1)[N+](C)=C(\C=C\C1=C(C)N(C(C)=C1)C1=CC=CC=C1)C=C23244.1Standard non polar33892256
PyrviniumCN(C)C1=CC2=C(C=C1)[N+](C)=C(\C=C\C1=C(C)N(C(C)=C1)C1=CC=CC=C1)C=C23701.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pyrvinium GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pyrvinium 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 - Pyrvinium 10V, Positive-QTOFsplash10-001i-0009000000-0c34769c0813543064822017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 20V, Positive-QTOFsplash10-001i-0009000000-abfe77506638f6dde6452017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 40V, Positive-QTOFsplash10-002r-0339000000-d526b0dfdae0915962be2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 10V, Negative-QTOFsplash10-001i-0009000000-16d3c39e16467c9597152017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 20V, Negative-QTOFsplash10-001i-0009000000-39764a57c3becd721f8f2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 40V, Negative-QTOFsplash10-0079-1109000000-5b4bc26b178544eb75e62017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 10V, Positive-QTOFsplash10-001i-0009000000-4a3038e3c1dd151c32b92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 20V, Positive-QTOFsplash10-001i-0009000000-861c59f799d252cb65d82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pyrvinium 40V, Positive-QTOFsplash10-00fr-2923000000-60ce3ae3b9ebf447b4642021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDDB06816
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21125
KEGG Compound IDC07412
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPyrvinium
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID8687
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 ReferencesNot Available