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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:53:42 UTC
Update Date2022-03-07 02:55:49 UTC
HMDB IDHMDB0038570
Secondary Accession Numbers
  • HMDB38570
Metabolite Identification
Common NameCyclobrassinin sulfoxide
DescriptionCyclobrassinin sulfoxide 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. Cyclobrassinin sulfoxide has been detected, but not quantified in, brassicas. This could make cyclobrassinin sulfoxide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Cyclobrassinin sulfoxide.
Structure
Data?1563863220
Synonyms
ValueSource
Cyclobrassinin sulphoxideGenerator
4,9-dihydro-2-(Methylsulfinyl)-1,3-thiazino[6,5-b]indole, 9ciHMDB
2-Methanesulphinyl-4H,9H-[1,3]thiazino[6,5-b]indoleGenerator
Chemical FormulaC11H10N2OS2
Average Molecular Weight250.34
Monoisotopic Molecular Weight250.023454332
IUPAC Name2-methanesulfinyl-4H,9H-[1,3]thiazino[6,5-b]indole
Traditional Name2-methanesulfinyl-4H,9H-[1,3]thiazino[6,5-b]indole
CAS Registry Number128722-96-3
SMILES
CS(=O)C1=NCC2=C(NC3=CC=CC=C23)S1
InChI Identifier
InChI=1S/C11H10N2OS2/c1-16(14)11-12-6-8-7-4-2-3-5-9(7)13-10(8)15-11/h2-5,13H,6H2,1H3
InChI KeyYUXKTUVIOWXKPA-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
  • Aryl thioether
  • Benzenoid
  • Pyrrole
  • Heteroaromatic compound
  • Sulfoxide
  • Sulfinyl compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Azacycle
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organosulfur compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point188 - 190 °CNot 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 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
FooDB IDFDB017960
KNApSAcK IDC00055331
Chemspider ID35014607
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14585498
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .