Hmdb loader
Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:29:55 UTC
Update Date2021-09-26 23:11:40 UTC
HMDB IDHMDB0256178
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine
Description3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine, also known as 6H-6-imino-(2,3,4,5-tetrahydropyrimido)(1,2-c)-(1,3)benzothiazine, belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom). Based on a literature review very few articles have been published on 3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-dihydro-2h-pyrimido[1,2-c][1,3]benzothiazin-6-imine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine 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
3,4-Dihydro-2H,6H-pyrimido(1,2-c)(1,3)benzothiazin-6-imineHMDB
6H-6-Imino-(2,3,4,5-tetrahydropyrimido)(1,2-c)-(1,3)benzothiazineHMDB
Chemical FormulaC11H11N3S
Average Molecular Weight217.29
Monoisotopic Molecular Weight217.06736854
IUPAC Name9-thia-3,7-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,10,12-tetraen-8-imine
Traditional Name9-thia-3,7-diazatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,10,12-tetraen-8-imine
CAS Registry NumberNot Available
SMILES
N=C1SC2=CC=CC=C2C2=NCCCN12
InChI Identifier
InChI=1S/C11H11N3S/c12-11-14-7-3-6-13-10(14)8-4-1-2-5-9(8)15-11/h1-2,4-5,12H,3,6-7H2
InChI KeyJNENSSREQFBZGT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzothiazines. These are organic compounds containing a benzene fused to a thiazine ring (a six-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzothiazines
Sub ClassNot Available
Direct ParentBenzothiazines
Alternative Parents
Substituents
  • Benzothiazine
  • Aryl thioether
  • Meta-thiazine
  • Hydropyrimidine
  • Imidolactam
  • 1,4,5,6-tetrahydropyrimidine
  • Benzenoid
  • Isothiourea
  • Amidine
  • Carboxylic acid amidine
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Hydrocarbon derivative
  • Imine
  • Organic nitrogen compound
  • 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 - 3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine GC-MS (Non-derivatized) - 70eV, Positivesplash10-000l-0910000000-1330dfb902d651bd20332021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dihydro-2H-pyrimido[1,2-c][1,3]benzothiazin-6-imine 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 ID21171576
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6603967
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 ]