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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:29:42 UTC
Update Date2021-09-26 23:11:39 UTC
HMDB IDHMDB0256175
Secondary Accession NumbersNone
Metabolite Identification
Common Name6,11-Dihydro[1]benzothiopyrano[4,3-b]indole
Description6,11-Dihydro[1]benzothiopyrano[4,3-b]indole, also known as PD 146176 or 6,11-dihydro-5-thia-11-aza-benzo(a)-fluorene, belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review a significant number of articles have been published on 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 6,11-dihydro[1]benzothiopyrano[4,3-b]indole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole 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
PD 146176ChEBI
PD146176ChEBI
6,11-Dihydro-5-thia-11-aza-benzo(a)-fluoreneHMDB
6,11-Dihydro[1]benzothiopyrano[4,3-b]indoleChEBI
Chemical FormulaC15H11NS
Average Molecular Weight237.32
Monoisotopic Molecular Weight237.061220532
IUPAC Name6H,11H-thiochromeno[4,3-b]indole
Traditional Name6H,11H-thiochromeno[4,3-b]indole
CAS Registry NumberNot Available
SMILES
C1SC2=CC=CC=C2C2=C1C1=CC=CC=C1N2
InChI Identifier
InChI=1S/C15H11NS/c1-3-7-13-10(5-1)12-9-17-14-8-4-2-6-11(14)15(12)16-13/h1-8,16H,9H2
InChI KeyZGOOPZVQMLHPFM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct Parent3-alkylindoles
Alternative Parents
Substituents
  • 3-alkylindole
  • 1-benzothiopyran
  • Benzothiopyran
  • Aryl thioether
  • Alkylarylthioether
  • Benzenoid
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Thioether
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • 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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole GC-MS (Non-derivatized) - 70eV, Positivesplash10-059i-0190000000-378d5d75b02e6b92f6c72021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 6,11-Dihydro[1]benzothiopyrano[4,3-b]indole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID262750
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound297589
PDB IDNot Available
ChEBI ID173098
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 ]