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Showing metabocard for Benzylidene thiazolidinedione (HMDB0249079)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 03:33:52 UTC
Update Date2022-11-23 21:48:33 UTC
HMDB IDHMDB0249079
Secondary Accession NumbersNone
Metabolite Identification
Common NameBenzylidene thiazolidinedione
DescriptionBenzylidene thiazolidinedione belongs to the class of organic compounds known as thiazolidinediones. These are heterocyclic compounds containing a thiazolidine ring which bears two ketone groups. Based on a literature review a significant number of articles have been published on Benzylidene thiazolidinedione. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzylidene thiazolidinedione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzylidene thiazolidinedione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0249079 (Benzylidene thiazolidinedione)

  Mrv1652309112105342D          

 14 15  0  0  0  0            999 V2000
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
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3D MOL for HMDB0249079 (Benzylidene thiazolidinedione)

HMDB0249079
     RDKit          3D
benzylidene thiazolidinedione
 21 22  0  0  0  0  0  0  0  0999 V2000
    5.3231   -0.3325   -0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.4319   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    0.4602   -1.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    0.2139   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.9650   -1.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -0.9259   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -1.2823    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -0.4798    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -1.0850    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -0.3605    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    0.9813    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    1.5907    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    0.8523    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -1.8390   -0.0229 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.2729   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -2.1839    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -2.1484   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -0.8539   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    1.5410    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    2.6448    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    1.4010    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14  2  1  0
 13  8  1  0
  3 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
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3D SDF for HMDB0249079 (Benzylidene thiazolidinedione)

  Mrv1652309112105342D          

 14 15  0  0  0  0            999 V2000
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    3.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393    1.5907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.0428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  4  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249079

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1NC(=O)C(S1)=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H7NO2S/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h1-6H,(H,11,12,13)

> <INCHI_KEY>
SGIZECXZFLAGBW-UHFFFAOYSA-N

> <FORMULA>
C10H7NO2S

> <MOLECULAR_WEIGHT>
205.23

> <EXACT_MASS>
205.019749643

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
20.084671487455807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(phenylmethylidene)-1,3-thiazolidine-2,4-dione

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.8499589749999996

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.902646738585017

> <JCHEM_PKA_STRONGEST_BASIC>
-6.687950629322909

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
56.221000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(phenylmethylidene)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0249079 (Benzylidene thiazolidinedione)

HMDB0249079
     RDKit          3D
benzylidene thiazolidinedione
 21 22  0  0  0  0  0  0  0  0999 V2000
    5.3231   -0.3325   -0.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.4319   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    0.4602   -1.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063    0.2139   -0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.9650   -1.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -0.9259   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332   -1.2823    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -0.4798    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9821   -1.0850    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -0.3605    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2015    0.9813    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0216    1.5907    0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    0.8523    0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503   -1.8390   -0.0229 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    1.2729   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3791   -2.1839    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9552   -2.1484   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815   -0.8539   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1156    1.5410    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    2.6448    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    1.4010    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  3
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14  2  1  0
 13  8  1  0
  3 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
 12 20  1  0
 13 21  1  0
M  END
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PDB for HMDB0249079 (Benzylidene thiazolidinedione)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -0.199  10.435   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.134  11.205   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.468  10.435   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.468   8.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.134   8.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.199   8.895   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.048   5.680   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.512   6.156   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.572   4.215   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       3.032   4.215   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.127   2.969   0.000  0.00  0.00           O+0
HETATM   14  S   UNK     0       2.556   5.680   0.000  0.00  0.00           S+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    8                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0249079 (Benzylidene thiazolidinedione)

COMPND    HMDB0249079
HETATM    1  O1  UNL     1       5.323  -0.333  -0.345  1.00  0.00           O  
HETATM    2  C1  UNL     1       4.079  -0.432  -0.521  1.00  0.00           C  
HETATM    3  N1  UNL     1       3.172   0.460  -1.118  1.00  0.00           N  
HETATM    4  C2  UNL     1       1.806   0.214  -0.886  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.873   0.965  -1.384  1.00  0.00           O  
HETATM    6  C3  UNL     1       1.513  -0.926  -0.064  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.433  -1.282   0.537  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.795  -0.480   0.464  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.982  -1.085   0.084  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.148  -0.361   0.033  1.00  0.00           C  
HETATM   11  C8  UNL     1      -3.202   0.981   0.351  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.022   1.591   0.731  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.840   0.852   0.781  1.00  0.00           C  
HETATM   14  S1  UNL     1       3.050  -1.839  -0.023  1.00  0.00           S  
HETATM   15  H1  UNL     1       3.527   1.273  -1.713  1.00  0.00           H  
HETATM   16  H2  UNL     1       0.379  -2.184   1.122  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.955  -2.148  -0.173  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.082  -0.854  -0.275  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.116   1.541   0.309  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.063   2.645   0.981  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.047   1.401   1.109  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4   15
CONECT    4    5    5    6
CONECT    6    7    7   14
CONECT    7    8   16
CONECT    8    9    9   13
CONECT    9   10   17
CONECT   10   11   11   18
CONECT   11   12   19
CONECT   12   13   13   20
CONECT   13   21
END
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SMILES for HMDB0249079 (Benzylidene thiazolidinedione)

O=C1NC(=O)C(S1)=CC1=CC=CC=C1
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INCHI for HMDB0249079 (Benzylidene thiazolidinedione)

InChI=1S/C10H7NO2S/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h1-6H,(H,11,12,13)
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H7NO2S
Average Molecular Weight205.23
Monoisotopic Molecular Weight205.019749643
IUPAC Name5-(phenylmethylidene)-1,3-thiazolidine-2,4-dione
Traditional Name5-(phenylmethylidene)-1,3-thiazolidine-2,4-dione
CAS Registry NumberNot Available
SMILES
O=C1NC(=O)C(S1)=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H7NO2S/c12-9-8(14-10(13)11-9)6-7-4-2-1-3-5-7/h1-6H,(H,11,12,13)
InChI KeySGIZECXZFLAGBW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiazolidinediones. These are heterocyclic compounds containing a thiazolidine ring which bears two ketone groups.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzolidines
Sub ClassThiazolidines
Direct ParentThiazolidinediones
Alternative Parents
Substituents
  • Thiazolidinedione
  • Benzenoid
  • Monocyclic benzene moiety
  • Dicarboximide
  • Thiocarbamic acid derivative
  • Azacycle
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID172380
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound199154
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]