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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:57:54 UTC
Update Date2019-07-23 06:27:10 UTC
HMDB IDHMDB0038631
Secondary Accession Numbers
  • HMDB38631
Metabolite Identification
Common NameCamalexin
DescriptionCamalexin is found in fats and oils. Camalexin is an alkaloid from the leaves of Camelina sativa (false flax) infected by the fungus Alternaria brassica
Structure
Data?1563863230
Synonyms
ValueSource
3-Thiazol-2'-yl-indoleChEBI
2-(3-Indolyl)thiazoleHMDB
3-Thiazol-2'-ylindoleMeSH
Chemical FormulaC11H8N2S
Average Molecular Weight200.26
Monoisotopic Molecular Weight200.040818956
IUPAC Name3-(1,3-thiazol-2-yl)-1H-indole
Traditional Namecamalexin
CAS Registry Number135531-86-1
SMILES
N1C=C(C2=NC=CS2)C2=CC=CC=C12
InChI Identifier
InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H
InChI KeyIYODIJVWGPRBGQ-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
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Thiazole
  • Pyrrole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point134 - 137 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.065 g/LALOGPS
logP2.81ALOGPS
logP2.76ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)13.9ChemAxon
pKa (Strongest Basic)2.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity67.45 m³·mol⁻¹ChemAxon
Polarizability21.1 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0fk9-4930000000-5f05563f279d8367d886JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0udi-0090000000-c7f68d9bc46c3e59af99JSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0aou-5920000000-f4f7ca249e6cebc4f82bJSpectraViewer | MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0aor-9800000000-a16dc6829b96b2ef1e8cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-3cd372433c90b6d134c8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0190000000-e7fedbde4f6dff2a326cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-2900000000-9802dd9f37ef47de5d42JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-a7fa7f4811027562fe9dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1900000000-af5f20b6dc0ee9225a5dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-6900000000-789da23b5b83cdba7e30JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB018026
KNApSAcK IDC00007330
Chemspider ID552646
KEGG Compound IDNot Available
BioCyc IDTHIAZOL-YL-INDOLE
BiGG IDNot Available
Wikipedia LinkCamalexin
METLIN IDNot Available
PubChem Compound636970
PDB IDNot Available
ChEBI ID22990
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Song JT, Lu H, McDowell JM, Greenberg JT: A key role for ALD1 in activation of local and systemic defenses in Arabidopsis. Plant J. 2004 Oct;40(2):200-12. [PubMed:15447647 ]
  2. Pedras MS, Liu J: Designer phytoalexins: probing camalexin detoxification pathways in the phytopathogen Rhizoctonia solani. Org Biomol Chem. 2004 Apr 7;2(7):1070-6. Epub 2004 Mar 8. [PubMed:15034631 ]
  3. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .