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Showing metabocard for Brassilexin (HMDB0039638)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:09:57 UTC
Update Date2023-02-21 17:27:02 UTC
HMDB IDHMDB0039638
Secondary Accession Numbers
  • HMDB39638
Metabolite Identification
Common NameBrassilexin
DescriptionBrassilexin 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. Brassilexin has been detected, but not quantified in, several different foods, such as brassicas, cauliflowers (Brassica oleracea var. botrytis), chinese cabbages (Brassica rapa), chinese mustards (Brassica juncea), and herbs and spices. This could make brassilexin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Brassilexin.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039638 (Brassilexin)

  Mrv0541 05061311172D          

 12 14  0  0  0  0            999 V2000
    4.1008    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    3.2118    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  3  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for HMDB0039638 (Brassilexin)

HMDB0039638
     RDKit          3D
Brassilexin
 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.6365    0.4421   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -0.8645   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -1.2299   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.3363   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    0.9753    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    1.3426    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    1.6671    0.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    0.8195    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814    0.6347    0.3040 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880   -1.0058   -0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -1.3890   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -0.4447   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    0.7103   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -1.6351   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -2.2619   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    2.3648    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    2.6741    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -2.4631   -0.4201 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  6  1  1  0
 12  8  2  0
 12  4  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
 11 18  1  0
M  END
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3D SDF for HMDB0039638 (Brassilexin)

  Mrv0541 05061311172D          

 12 14  0  0  0  0            999 V2000
    4.1008    2.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2973    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    3.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    1.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9727    3.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381    3.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5739    2.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    3.2118    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  3  2  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  5  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039638

> <DATABASE_NAME>
hmdb

> <SMILES>
N1C2=C(C=NS2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,11H

> <INCHI_KEY>
NHMBEDDKDVIBQD-UHFFFAOYSA-N

> <FORMULA>
C9H6N2S

> <MOLECULAR_WEIGHT>
174.222

> <EXACT_MASS>
174.025168892

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.82509992339495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8H-[1,2]thiazolo[5,4-b]indole

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.415802667

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.778529667097857

> <JCHEM_PKA_STRONGEST_BASIC>
0.7861223957167757

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
48.3377

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8H-[1,2]thiazolo[5,4-b]indole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039638 (Brassilexin)

HMDB0039638
     RDKit          3D
Brassilexin
 18 20  0  0  0  0  0  0  0  0999 V2000
   -2.6365    0.4421   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -0.8645   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -1.2299   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -0.3363   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    0.9753    0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328    1.3426    0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    1.6671    0.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    0.8195    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5814    0.6347    0.3040 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6880   -1.0058   -0.0404 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -1.3890   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640   -0.4447   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6899    0.7103   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260   -1.6351   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -2.2619   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974    2.3648    0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408    2.6741    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197   -2.4631   -0.4201 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  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  6  1  1  0
 12  8  2  0
 12  4  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  6 16  1  0
  7 17  1  0
 11 18  1  0
M  END
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PDB for HMDB0039638 (Brassilexin)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.655   3.827   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.102   5.301   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.155   3.477   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.049   6.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.335   3.641   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.102   4.601   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.563   4.571   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.549   6.075   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.058   6.026   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.071   4.522   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       4.286   6.955   0.000  0.00  0.00           N+0
HETATM   12  S   UNK     0       1.518   5.995   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    6                                                       
CONECT    4    2    8                                                       
CONECT    5    7   10                                                       
CONECT    6    3    7    8                                                  
CONECT    7    5    6    9                                                  
CONECT    8    4    6   11                                                  
CONECT    9    7   11   12                                                  
CONECT   10    5   12                                                       
CONECT   11    8    9                                                       
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   28    0
END
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3D PDB for HMDB0039638 (Brassilexin)

COMPND    HMDB0039638
HETATM    1  C1  UNL     1      -2.636   0.442  -0.030  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.293  -0.865  -0.292  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.964  -1.230  -0.307  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.063  -0.336  -0.069  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.302   0.975   0.194  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.633   1.343   0.209  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.829   1.667   0.394  1.00  0.00           N  
HETATM    8  C7  UNL     1       1.887   0.819   0.264  1.00  0.00           C  
HETATM    9  S1  UNL     1       3.581   0.635   0.304  1.00  0.00           S  
HETATM   10  N2  UNL     1       3.688  -1.006  -0.040  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.425  -1.389  -0.182  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.464  -0.445  -0.026  1.00  0.00           C  
HETATM   13  H1  UNL     1      -3.690   0.710  -0.023  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.026  -1.635  -0.491  1.00  0.00           H  
HETATM   15  H3  UNL     1      -0.656  -2.262  -0.513  1.00  0.00           H  
HETATM   16  H4  UNL     1      -1.897   2.365   0.414  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.941   2.674   0.614  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.220  -2.463  -0.420  1.00  0.00           H  
CONECT    1    2    2    6   13
CONECT    2    3   14
CONECT    3    4    4   15
CONECT    4    5   12
CONECT    5    6    6    7
CONECT    6   16
CONECT    7    8   17
CONECT    8    9   12   12
CONECT    9   10
CONECT   10   11   11
CONECT   11   12   18
END
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SMILES for HMDB0039638 (Brassilexin)

N1C2=C(C=NS2)C2=CC=CC=C12
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INCHI for HMDB0039638 (Brassilexin)

InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,11H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
8H-isothiazolo(5,4-b)IndoleHMDB
BrassilexineHMDB
Chemical FormulaC9H6N2S
Average Molecular Weight174.222
Monoisotopic Molecular Weight174.025168892
IUPAC Name8H-[1,2]thiazolo[5,4-b]indole
Traditional Name8H-[1,2]thiazolo[5,4-b]indole
CAS Registry Number119752-76-0
SMILES
N1C2=C(C=NS2)C2=CC=CC=C12
InChI Identifier
InChI=1S/C9H6N2S/c1-2-4-8-6(3-1)7-5-10-12-9(7)11-8/h1-5,11H
InChI KeyNHMBEDDKDVIBQD-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
  • Heteroaromatic compound
  • Thiazole
  • Pyrrole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point164 - 167 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility8938 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
  • 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 IDFDB019266
KNApSAcK IDC00027108
Chemspider ID19992709
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound135413564
PDB IDNot Available
ChEBI ID169691
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1879001
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Pedras MS, Jha M: Concise syntheses of the cruciferous phytoalexins brassilexin, sinalexin, wasalexins, and analogues: expanding the scope of the vilsmeier formylation. J Org Chem. 2005 Mar 4;70(5):1828-34. [PubMed:15730307 ]
  2. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .