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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:57:45 UTC
Update Date2021-09-26 23:03:40 UTC
HMDB IDHMDB0251594
Secondary Accession NumbersNone
Metabolite Identification
Common NameDothiepin
DescriptionDothiepin, also known as dosulepin or prothiaden, belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring. Based on a literature review a significant number of articles have been published on Dothiepin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dothiepin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dothiepin 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
3-Dibenzo[b,e]thiepin-11(6H)-ylidene-N,N-dimethyl-1-propanamineChEBI
DosulepinChEBI
N,N-Dimethyldibenzo[b,e]thiepin-Delta(11(6H),gamma)-propylamineChEBI
N,N-Dimethyldibenzo[b,e]thiepin-delta(11(6H),g)-propylamineGenerator
N,N-Dimethyldibenzo[b,e]thiepin-δ(11(6H),γ)-propylamineGenerator
Dothiepin hydrochlorideHMDB
Hydrochloride, dothiepinHMDB
ProthiadenHMDB
Chemical FormulaC19H21NS
Average Molecular Weight295.44
Monoisotopic Molecular Weight295.139470854
IUPAC Namedimethyl(3-{9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amine
Traditional Namedimethyl(3-{9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-ylidene}propyl)amine
CAS Registry NumberNot Available
SMILES
CN(C)CCC=C1C2=CC=CC=C2CSC2=CC=CC=C12
InChI Identifier
InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3
InChI KeyPHTUQLWOUWZIMZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiepins
Sub ClassDibenzothiepins
Direct ParentDibenzothiepins
Alternative Parents
Substituents
  • Dibenzothiepin
  • Aryl thioether
  • Alkylarylthioether
  • Benzenoid
  • Tertiary aliphatic amine
  • Tertiary amine
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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
Predicted Chromatographic Properties
Spectra
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 ID3043
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDosulepin
METLIN IDNot Available
PubChem Compound3155
PDB IDNot Available
ChEBI ID36798
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 ]