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Showing metabocard for Tungstic acid (HMDB0259326)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 21:51:23 UTC
Update Date2021-09-26 23:16:48 UTC
HMDB IDHMDB0259326
Secondary Accession NumbersNone
Metabolite Identification
Common NameTungstic acid
Descriptiontungstic acid, also known as [wo2(OH)2] or H2WO4, belongs to the class of inorganic compounds known as miscellaneous tungstates. These are inorganic compounds in which the largest metallic oxoanion is tungstate, to which either no atom or a non metal atom is bonded. Based on a literature review a significant number of articles have been published on tungstic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tungstic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tungstic acid 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 HMDB0259326 (Tungstic acid)


  Mrv1652309112123512D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
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3D MOL for HMDB0259326 (Tungstic acid)

HMDB0259326
     RDKit          3D
Tungstic acid
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.7360    1.8786   -0.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    0.2672   -0.2207 W   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0349    0.8086    1.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    0.0972   -0.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.0028   -0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -0.5886    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -1.4602    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
M  END
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3D SDF for HMDB0259326 (Tungstic acid)


  Mrv1652309112123512D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259326

> <DATABASE_NAME>
hmdb

> <SMILES>
O[W](O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2H2O.2O.W/h2*1H2;;;/q;;;;+2/p-2

> <INCHI_KEY>
CMPGARWFYBADJI-UHFFFAOYSA-L

> <FORMULA>
H2O4W

> <MOLECULAR_WEIGHT>
249.85

> <EXACT_MASS>
249.94624

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.510685269472221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dioxotungstendiol

> <JCHEM_LOGP>
-1.7751999999999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.301029995663981

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3010299956639804

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
8.015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tungstic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0259326 (Tungstic acid)

HMDB0259326
     RDKit          3D
Tungstic acid
  7  6  0  0  0  0  0  0  0  0999 V2000
   -0.7360    1.8786   -0.8864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1506    0.2672   -0.2207 W   0  0  0  0  0  6  0  0  0  0  0  0
   -0.0349    0.8086    1.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    0.0972   -0.5664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -1.0028   -0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -0.5886    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101   -1.4602    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  4  6  1  0
  5  7  1  0
M  END
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PDB for HMDB0259326 (Tungstic acid)

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  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    2  W   UNK     0       1.540   0.000   0.000  0.00  0.00           W+0
HETATM    3  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0259326 (Tungstic acid)

COMPND    HMDB0259326
HETATM    1  O1  UNL     1      -0.736   1.879  -0.886  1.00  0.00           O  
HETATM    2  W1  UNL     1      -0.151   0.267  -0.221  1.00  0.00           W  
HETATM    3  O2  UNL     1      -0.035   0.809   1.810  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.680   0.097  -0.566  1.00  0.00           O  
HETATM    5  O4  UNL     1      -1.041  -1.003  -0.375  1.00  0.00           O  
HETATM    6  H1  UNL     1       1.993  -0.589   0.065  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.710  -1.460   0.173  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4    6
CONECT    5    7
END
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SMILES for HMDB0259326 (Tungstic acid)

O[W](O)(=O)=O
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INCHI for HMDB0259326 (Tungstic acid)

InChI=1S/2H2O.2O.W/h2*1H2;;;/q;;;;+2/p-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[WO2(OH)2]ChEBI
Dihydrogen wolframateChEBI
H2WO4ChEBI
Tungstic(VI) acidChEBI
Dihydrogen wolframic acidGenerator
TungstateGenerator
Tungsten acidMeSH
Chemical FormulaH2O4W
Average Molecular Weight249.85
Monoisotopic Molecular Weight249.94624
IUPAC Namedioxotungstendiol
Traditional Nametungstic acid
CAS Registry NumberNot Available
SMILES
O[W](O)(=O)=O
InChI Identifier
InChI=1S/2H2O.2O.W/h2*1H2;;;/q;;;;+2/p-2
InChI KeyCMPGARWFYBADJI-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as miscellaneous tungstates. These are inorganic compounds in which the largest metallic oxoanion is tungstate, to which either no atom or a non metal atom is bonded.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassMiscellaneous mixed metal/non-metals
Sub ClassMiscellaneous metallic oxoanionic compounds
Direct ParentMiscellaneous tungstates
Alternative Parents
Substituents
  • Tungstate
  • Inorganic oxide
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Ontology
Not AvailableNot 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
PropertyValueSource
logP-1.8ChemAxon
pKa (Strongest Acidic)-2.3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.02 m³·mol⁻¹ChemAxon
Polarizability6.51 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+146.532859911
AllCCS[M+H-H2O]+142.832859911
AllCCS[M+NH4]+150.032859911
AllCCS[M+Na]+151.132859911
AllCCS[M-H]-173.132859911
AllCCS[M+Na-2H]-178.832859911
AllCCS[M+HCOO]-184.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tungstic acidO[W](O)(=O)=O1433.9Standard polar33892256
Tungstic acidO[W](O)(=O)=O523.4Standard non polar33892256
Tungstic acidO[W](O)(=O)=O916.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tungstic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-0090000000-483cf406fae1a19802c62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tungstic acid 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 ID1120
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTungstic acid
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID36272
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 ]