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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:45:57 UTC
Update Date2019-01-11 19:58:42 UTC
HMDB IDHMDB0040229
Secondary Accession Numbers
  • HMDB40229
Metabolite Identification
Common Name1H-Pyrrolo[2,1-c][1,4]thiazine
DescriptionCysteine-derived Maillard product with a meaty, roasty aroma.
Structure
Data?1547236722
Synonyms
ValueSource
1H-pyrrolo[2,1-c]-1,4-ThiazineHMDB
Chemical FormulaC7H7NS
Average Molecular Weight137.202
Monoisotopic Molecular Weight137.029919919
IUPAC Name1H-pyrrolo[2,1-c][1,4]thiazine
Traditional Name1H-pyrrolo[2,1-c][1,4]thiazine
CAS Registry Number51568-37-7
SMILES
C1SC=CN2C=CC=C12
InChI Identifier
InChI=1S/C7H7NS/c1-2-7-6-9-5-4-8(7)3-1/h1-5H,6H2
InChI KeyLMFZCLWJOUSWGP-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1,4-thiazines. These are organic compounds containing 1,4-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 4 respectively, as well as two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiazines
Sub Class1,4-thiazines
Direct Parent1,4-thiazines
Alternative Parents
Substituents
  • Para-thiazine
  • Heteroaromatic compound
  • Pyrrole
  • Thioenolether
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point47 - 48 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.24 g/LALOGPS
logP1.53ALOGPS
logP1.43ChemAxon
logS-2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area4.93 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.89 m³·mol⁻¹ChemAxon
Polarizability14.35 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-9800000000-061b32b7e4f4b1ec9b55JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-969f5fc2def7e8abc285JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-3d1d7841f0f61d2392aeJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0553-9200000000-a4e0410df89047d13be0JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-a1d3490de00d1a15d44fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-5900000000-ad1495568dfbab54b30aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-3826486abb0fd0ea5420JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019944
KNApSAcK IDNot Available
Chemspider ID458718
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526182
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .