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Showing metabocard for Camalexin (HMDB0038631)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:57:54 UTC
Update Date2023-02-21 17:26:40 UTC
HMDB IDHMDB0038631
Secondary Accession Numbers
  • HMDB38631
Metabolite Identification
Common NameCamalexin
DescriptionCamalexin belongs to the class of organic compounds known as indoles. Indoles are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole. Camalexin has been detected, but not quantified in, several different foods, such as soft-necked garlics (Allium sativum L. var. sativum), chanterelles (Cantharellus cibarius), spelts (Triticum spelta), cardamoms (Elettaria cardamomum), and sour oranges (Citrus × aurantium). This could make camalexin a potential biomarker for the consumption of these foods. Camalexin is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Camalexin.
Structure
Data?1677000400
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038631 (Camalexin)

  Mrv1652309042000392D          

 14 16  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  3  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038631 (Camalexin)

HMDB0038631
     RDKit          3D
Camalexin
 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.2279    0.9560   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    1.6605   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    1.1892   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -0.0363   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114   -0.7338    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048   -0.3393    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    0.7575   -0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    0.9670   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.0061    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -1.1600    0.7416 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -1.8887    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -1.8821    0.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -0.7350    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -0.2629   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121    1.3738   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    2.6393   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    1.7163   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903    1.8845   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    0.0052    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -2.6613    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -2.6019    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -0.8541    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 13  4  1  0
 10  6  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
 12 21  1  0
 14 22  1  0
M  END
Download

3D SDF for HMDB0038631 (Camalexin)

  Mrv1652309042000392D          

 14 16  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  3  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038631

> <DATABASE_NAME>
hmdb

> <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_KEY>
IYODIJVWGPRBGQ-UHFFFAOYSA-N

> <FORMULA>
C11H8N2S

> <MOLECULAR_WEIGHT>
200.26

> <EXACT_MASS>
200.040818956

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
21.102464372415042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1,3-thiazol-2-yl)-1H-indole

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.7555708386666664

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.900110879083563

> <JCHEM_PKA_STRONGEST_BASIC>
2.388510424205063

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
67.4545

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
camalexin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038631 (Camalexin)

HMDB0038631
     RDKit          3D
Camalexin
 22 24  0  0  0  0  0  0  0  0999 V2000
   -3.2279    0.9560   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0825    1.6605   -0.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    1.1892   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062   -0.0363   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114   -0.7338    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048   -0.3393    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    0.7575   -0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    0.9670   -0.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.0061    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -1.1600    0.7416 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -1.8887    0.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -1.8821    0.8847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8577   -0.7350    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1159   -0.2629   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121    1.3738   -0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    2.6393   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    1.7163   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903    1.8845   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4827    0.0052    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -2.6613    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032   -2.6019    1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766   -0.8541    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  5 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14  1  1  0
 13  4  1  0
 10  6  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  8 18  1  0
  9 19  1  0
 11 20  1  0
 12 21  1  0
 14 22  1  0
M  END
Download

PDB for HMDB0038631 (Camalexin)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.185  -1.884   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.650  -2.359   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.185  -0.344   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   14  S   UNK     0       2.555  -1.114   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    8                                                       
CONECT    4    2   10                                                       
CONECT    5    6   12                                                       
CONECT    6    5   14                                                       
CONECT    7    9   13                                                       
CONECT    8    3    9   10                                                  
CONECT    9    7    8   11                                                  
CONECT   10    4    8   13                                                  
CONECT   11    9   12   14                                                  
CONECT   12    5   11                                                       
CONECT   13    7   10                                                       
CONECT   14    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   32    0
END
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3D PDB for HMDB0038631 (Camalexin)

COMPND    HMDB0038631
HETATM    1  C1  UNL     1      -3.228   0.956  -0.639  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.082   1.661  -0.940  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.839   1.189  -0.642  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.706  -0.036  -0.016  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.411  -0.734   0.391  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.805  -0.339   0.258  1.00  0.00           C  
HETATM    7  N1  UNL     1       2.279   0.757  -0.274  1.00  0.00           N  
HETATM    8  C7  UNL     1       3.558   0.967  -0.319  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.382   0.006   0.207  1.00  0.00           C  
HETATM   10  S1  UNL     1       3.220  -1.160   0.742  1.00  0.00           S  
HETATM   11  C9  UNL     1      -0.080  -1.889   0.952  1.00  0.00           C  
HETATM   12  N2  UNL     1      -1.418  -1.882   0.885  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.858  -0.735   0.283  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.116  -0.263  -0.016  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.212   1.374  -0.897  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.132   2.639  -1.438  1.00  0.00           H  
HETATM   17  H3  UNL     1       0.082   1.716  -0.865  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.990   1.884  -0.763  1.00  0.00           H  
HETATM   19  H5  UNL     1       5.483   0.005   0.260  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.540  -2.661   1.373  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.103  -2.602   1.216  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.977  -0.854   0.242  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   13
CONECT    5    6   11   11
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9   18
CONECT    9   10   19
CONECT   11   12   20
CONECT   12   13   21
CONECT   13   14   14
CONECT   14   22
END
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SMILES for HMDB0038631 (Camalexin)

N1C=C(C2=NC=CS2)C2=CC=CC=C12
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INCHI for HMDB0038631 (Camalexin)

InChI=1S/C11H8N2S/c1-2-4-10-8(3-1)9(7-13-10)11-12-5-6-14-11/h1-7,13H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Thiazol-2'-yl-indoleChEBI
2-(3-Indolyl)thiazoleHMDB
3-Thiazol-2'-ylindoleMeSH, HMDB
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
Description Belongs to the class of organic compounds known as indoles. Indoles 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
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point134 - 137 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility170.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1870001
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.. .