Showing metabocard for Camalexin (MMDBc0052906)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-05-16 21:08:42 UTC
Update Date2025-01-16 05:40:20 UTC
Metabolite IDMMDBc0052906
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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923400e6f0>


  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 #<Metabolite:0x00007f923400e6f0>

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 #<Metabolite:0x00007f923400e6f0>


  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>
MMDBc0052906

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007f923400e6f0>

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 #<Metabolite:0x00007f923400e6f0>

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 #<Metabolite:0x00007f923400e6f0>

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 #<Metabolite:0x00007f923400e6f0>

N1C=C(C2=NC=CS2)C2=CC=CC=C12
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INCHI for #<Metabolite:0x00007f923400e6f0>

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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Synonyms
ValueSource
3-Thiazol-2'-yl-indoleChEBI
2-(3-Indolyl)thiazoleHMDB
3-Thiazol-2'-ylindoleMeSH, HMDB
Molecular FormulaC11H8N2S
Average Mass200.26
Monoisotopic Mass200.040818956
IUPAC Name3-(1,3-thiazol-2-yl)-1H-indole
Traditional Namecamalexin
CAS Registry NumberNot Available
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