You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:22:33 UTC
Update Date2019-07-23 06:33:08 UTC
HMDB IDHMDB0040790
Secondary Accession Numbers
  • HMDB40790
Metabolite Identification
Common Name4-Methoxybrassinin
Description4-Methoxybrassinin is found in brassicas. 4-Methoxybrassinin is isolated from white cabbage (Brassica oleracea var. capitata) (Cruciferae) heads inoculated with Pseudomonas cichorii.
Structure
Data?1563863588
Synonyms
ValueSource
4-(1H-Indazol-5-ylazo)-N-methyl-benzenamineHMDB
5-(4-methylaminophenylazo)IndazoleHMDB
Ma5iHMDB
Chemical FormulaC12H14N2OS2
Average Molecular Weight266.382
Monoisotopic Molecular Weight266.05475446
IUPAC NameN-[(4-methoxy-1H-indol-3-yl)methyl](methylsulfanyl)carbothioamide
Traditional NameN-[(4-methoxy-1H-indol-3-yl)methyl]methylsulfanylcarbothioamide
CAS Registry Number129602-03-5
SMILES
COC1=CC=CC2=C1C(CNC(=S)SC)=CN2
InChI Identifier
InChI=1S/C12H14N2OS2/c1-15-10-5-3-4-9-11(10)8(6-13-9)7-14-12(16)17-2/h3-6,13H,7H2,1-2H3,(H,14,16)
InChI KeyJVKOHVNWMQYCIN-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassIndoles
Direct ParentIndoles
Alternative Parents
Substituents
  • Indole
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Dithiocarbamic acid ester
  • Pyrrole
  • Thiocarbonic acid derivative
  • Azacycle
  • Sulfenyl compound
  • Thioether
  • Ether
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0066 g/LALOGPS
logP2.43ALOGPS
logP3.12ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)7.49ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area37.05 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity77.44 m³·mol⁻¹ChemAxon
Polarizability28.03 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, Positivesplash10-0wt9-5890000000-b6a691c3d521d3e8feb4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1490000000-dc13cd816675cef5b853JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-2940000000-cedbd2b589dbd5876cffJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0j5c-1900000000-06206fc66b89e6a11bc8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1090000000-c0c501f38935df712f3aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-3690000000-bd47e285a3789a75d08fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052b-9610000000-ac6938f8ba0abc9acb20JSpectraViewer | 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 IDFDB020606
KNApSAcK IDNot Available
Chemspider ID9186134
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11010948
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.. .