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Showing metabocard for Stattic (HMDB0258488)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:05:46 UTC
Update Date2021-09-26 23:15:26 UTC
HMDB IDHMDB0258488
Secondary Accession NumbersNone
Metabolite Identification
Common NameStattic
DescriptionStattic, also known as CHEMBL1337170 or STAT3 inhibitor V, belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. Based on a literature review a significant number of articles have been published on Stattic. This compound has been identified in human blood as reported by (PMID: 31557052 ). Stattic is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Stattic 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 HMDB0258488 (Stattic)

  Mrv1652309112122062D          

 14 15  0  0  0  0            999 V2000
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -0.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -1.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  5  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2  12   1  14  -1
M  END
Download

3D MOL for HMDB0258488 (Stattic)

HMDB0258488
     RDKit          3D
Stattic
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.4720   -1.6918   -0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -0.4883   -0.6254 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.2378    0.4160   -0.7464 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.9024   -0.0637   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    1.2537   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    1.6628    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    0.7427    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -0.5717    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -0.9613   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -1.4364    0.2554 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.9011   -2.3693    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -2.0983   -1.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -0.0385    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.9933    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.9874   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    2.7398    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -2.0205   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -0.0644    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    2.0085    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
  9  4  1  0
 14  7  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
 13 18  1  0
 14 19  1  0
M  CHG  2   2   1   3  -1
M  END
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3D SDF for HMDB0258488 (Stattic)

  Mrv1652309112122062D          

 14 15  0  0  0  0            999 V2000
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726   -0.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9429   -1.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4223   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  5  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  2  12   1  14  -1
M  END
> <DATABASE_ID>
HMDB0258488

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC2=C(C=CS2(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H

> <INCHI_KEY>
ZRRGOUHITGRLBA-UHFFFAOYSA-N

> <FORMULA>
C8H5NO4S

> <MOLECULAR_WEIGHT>
211.19

> <EXACT_MASS>
210.993928819

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
18.221932387600702

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-nitro-1lambda6-benzothiophene-1,1-dione

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.1157795713333334

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.29335870024878

> <JCHEM_PKA_STRONGEST_BASIC>
-9.736317576309572

> <JCHEM_POLAR_SURFACE_AREA>
77.28

> <JCHEM_REFRACTIVITY>
49.629200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-nitro-1lambda6-benzothiophene-1,1-dione

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0258488 (Stattic)

HMDB0258488
     RDKit          3D
Stattic
 19 20  0  0  0  0  0  0  0  0999 V2000
    3.4720   -1.6918   -0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -0.4883   -0.6254 N   0  0  0  0  0  4  0  0  0  0  0  0
    4.2378    0.4160   -0.7464 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.9024   -0.0637   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5518    1.2537   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746    1.6628    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    0.7427    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323   -0.5717    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8480   -0.9613   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -1.4364    0.2554 S   0  0  0  0  0  6  0  0  0  0  0  0
   -1.9011   -2.3693    1.4190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -2.0983   -1.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384   -0.0385    0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.9933    0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3681    1.9874   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1210    2.7398    0.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -2.0205   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -0.0644    0.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755    2.0085    0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  2  0
 10 13  1  0
 13 14  2  0
  9  4  1  0
 14  7  1  0
  5 15  1  0
  6 16  1  0
  9 17  1  0
 13 18  1  0
 14 19  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0258488 (Stattic)

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       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       3.322  -0.476   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       2.189  -1.518   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.627  -1.986   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       8.788  -0.770   0.000  0.00  0.00           N+1
HETATM   13  O   UNK     0      10.122  -0.000   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.788  -2.310   0.000  0.00  0.00           O-1
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    5   10   11                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
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3D PDB for HMDB0258488 (Stattic)

COMPND    HMDB0258488
HETATM    1  O1  UNL     1       3.472  -1.692  -0.758  1.00  0.00           O  
HETATM    2  N1  UNL     1       3.224  -0.488  -0.625  1.00  0.00           N1+
HETATM    3  O2  UNL     1       4.238   0.416  -0.746  1.00  0.00           O1-
HETATM    4  C1  UNL     1       1.902  -0.064  -0.351  1.00  0.00           C  
HETATM    5  C2  UNL     1       1.552   1.254  -0.191  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.275   1.663   0.073  1.00  0.00           C  
HETATM    7  C4  UNL     1      -0.765   0.743   0.198  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.432  -0.572   0.041  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.848  -0.961  -0.222  1.00  0.00           C  
HETATM   10  S1  UNL     1      -1.936  -1.436   0.255  1.00  0.00           S  
HETATM   11  O3  UNL     1      -1.901  -2.369   1.419  1.00  0.00           O  
HETATM   12  O4  UNL     1      -2.384  -2.098  -1.010  1.00  0.00           O  
HETATM   13  C7  UNL     1      -2.938  -0.039   0.541  1.00  0.00           C  
HETATM   14  C8  UNL     1      -2.142   0.993   0.470  1.00  0.00           C  
HETATM   15  H1  UNL     1       2.368   1.987  -0.288  1.00  0.00           H  
HETATM   16  H2  UNL     1       0.121   2.740   0.180  1.00  0.00           H  
HETATM   17  H3  UNL     1       1.098  -2.021  -0.345  1.00  0.00           H  
HETATM   18  H4  UNL     1      -4.023  -0.064   0.739  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.576   2.009   0.623  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    9
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   14
CONECT    8    9    9   10
CONECT    9   17
CONECT   10   11   11   12   12
CONECT   10   13
CONECT   13   14   14   18
CONECT   14   19
END
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SMILES for HMDB0258488 (Stattic)

[O-][N+](=O)C1=CC2=C(C=CS2(=O)=O)C=C1
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INCHI for HMDB0258488 (Stattic)

InChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
6-Nitro-1-benzothiophene 1,1-dioxideChEBI
CHEMBL1337170ChEBI
STAT3 inhibitor VChEBI
Chemical FormulaC8H5NO4S
Average Molecular Weight211.19
Monoisotopic Molecular Weight210.993928819
IUPAC Name6-nitro-1lambda6-benzothiophene-1,1-dione
Traditional Name6-nitro-1lambda6-benzothiophene-1,1-dione
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC2=C(C=CS2(=O)=O)C=C1
InChI Identifier
InChI=1S/C8H5NO4S/c10-9(11)7-2-1-6-3-4-14(12,13)8(6)5-7/h1-5H
InChI KeyZRRGOUHITGRLBA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassOrganic nitro compounds
Direct ParentNitroaromatic compounds
Alternative Parents
Substituents
  • Nitroaromatic compound
  • Benzenoid
  • Sulfone
  • Organoheterocyclic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic oxoazanium
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Stattic GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-9630000000-013e85c6ae4033ad413a2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Stattic GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
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 ID2060075
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2779853
PDB IDNot Available
ChEBI ID86989
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 ]