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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 17:29:18 UTC
Update Date2021-09-26 23:12:51 UTC
HMDB IDHMDB0256870
Secondary Accession NumbersNone
Metabolite Identification
Common NameProthipendyl
DescriptionProthipendyl belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group. Based on a literature review a significant number of articles have been published on Prothipendyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Prothipendyl is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Prothipendyl 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
Prothipendyl hydrochlorideMeSH
Chemical FormulaC16H19N3S
Average Molecular Weight285.41
Monoisotopic Molecular Weight285.129968798
IUPAC Namedimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propyl)amine
Traditional Namedimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propyl)amine
CAS Registry NumberNot Available
SMILES
CN(C)CCCN1C2=CC=CC=C2SC2=C1N=CC=C2
InChI Identifier
InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3
InChI KeyJTTAUPUMOLRVRA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyldiarylamines. These are tertiary alkylarylamines having two aryl and one alkyl groups attached to the amino group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAlkyldiarylamines
Alternative Parents
Substituents
  • Alkyldiarylamine
  • Diarylthioether
  • Benzothiazine
  • Aryl thioether
  • Para-thiazine
  • Pyridine
  • Benzenoid
  • Imidolactam
  • Heteroaromatic compound
  • Tertiary aliphatic amine
  • Azacycle
  • Thioether
  • Organoheterocyclic compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
logP3.53ALOGPS
logP3.31ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)9.2ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area19.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity87.11 m³·mol⁻¹ChemAxon
Polarizability32.44 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+159.43830932474
DeepCCS[M-H]-157.0830932474
DeepCCS[M-2H]-189.96630932474
DeepCCS[M+Na]+165.53130932474
AllCCS[M+H]+165.532859911
AllCCS[M+H-H2O]+162.132859911
AllCCS[M+NH4]+168.632859911
AllCCS[M+Na]+169.532859911
AllCCS[M-H]-170.332859911
AllCCS[M+Na-2H]-170.032859911
AllCCS[M+HCOO]-169.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ProthipendylCN(C)CCCN1C2=CC=CC=C2SC2=C1N=CC=C23307.6Standard polar33892256
ProthipendylCN(C)CCCN1C2=CC=CC=C2SC2=C1N=CC=C22325.6Standard non polar33892256
ProthipendylCN(C)CCCN1C2=CC=CC=C2SC2=C1N=CC=C22338.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Prothipendyl GC-MS (Non-derivatized) - 70eV, Positivesplash10-0c00-6390000000-6cc7936806d42f688af12017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Prothipendyl 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 - Prothipendyl 10V, Positive-QTOFsplash10-000i-1090000000-41c2b18d7b0f7682c8b82017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prothipendyl 20V, Positive-QTOFsplash10-000l-2090000000-e87b4c8c2360ecf30b2a2017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prothipendyl 40V, Positive-QTOFsplash10-0k9f-9520000000-f988710a3cf021062b152017-07-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prothipendyl 10V, Negative-QTOFsplash10-001i-0190000000-0991effc67da0d36e7ac2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prothipendyl 20V, Negative-QTOFsplash10-00di-1900000000-d2a7991199db20a75f992017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Prothipendyl 40V, Negative-QTOFsplash10-01ot-4900000000-2fe9eb34eb0b110625122017-07-26Wishart 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 IDDB12958
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID14002
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkProthipendyl
METLIN IDNot Available
PubChem CompoundNot Available
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 ]