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Showing metabocard for Vanadium (HMDB0002503)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:55 UTC
Update Date2020-10-09 21:10:38 UTC
HMDB IDHMDB0002503
Secondary Accession Numbers
  • HMDB02503
Metabolite Identification
Common NameVanadium
Description
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002503 (Vanadium)

  Mrv0541 02231219332D          

  1  0  0  0  0  0            999 V2000
   26.4197  -16.6363    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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3D MOL for HMDB0002503 (Vanadium)

HMDB0002503
     RDKit          3D
Vanadium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 V   0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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3D SDF for HMDB0002503 (Vanadium)

  Mrv0541 02231219332D          

  1  0  0  0  0  0            999 V2000
   26.4197  -16.6363    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   3
M  END
> <DATABASE_ID>
HMDB0002503

> <DATABASE_NAME>
hmdb

> <SMILES>
[V+3]

> <INCHI_IDENTIFIER>
InChI=1S/V/q+3

> <INCHI_KEY>
KOKKJWHERHSKEB-UHFFFAOYSA-N

> <FORMULA>
V

> <MOLECULAR_WEIGHT>
50.9415

> <EXACT_MASS>
50.943963675

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
vanadium(3+) ion

> <JCHEM_LOGP>
0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
vanadium(3+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0002503 (Vanadium)

HMDB0002503
     RDKit          3D
Vanadium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 V   0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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PDB for HMDB0002503 (Vanadium)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  V   UNK     0      49.317 -31.054   0.000  0.00  0.00           V+3
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0002503 (Vanadium)

COMPND    HMDB0002503
HETATM    1  V1  UNL     1       0.000   0.000   0.000  1.00  0.00           V3+
END
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SMILES for HMDB0002503 (Vanadium)

[V+3]
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INCHI for HMDB0002503 (Vanadium)

InChI=1S/V/q+3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
V(3+)ChEBI
VANADIUM ionChEBI
Vanadium(III)ChEBI
Vanadium, ion(3+)ChEBI
Chemical FormulaV
Average Molecular Weight50.9415
Monoisotopic Molecular Weight50.943963675
IUPAC Namevanadium(3+) ion
Traditional Namevanadium(3+) ion
CAS Registry Number7440-62-2
SMILES
[V+3]
InChI Identifier
InChI=1S/V/q+3
InChI KeyKOKKJWHERHSKEB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous transition metal compounds
Sub ClassNot Available
Direct ParentHomogeneous transition metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous transition metal
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point1910 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0ChemAxon
Physiological Charge3ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Vanadium[V+3]696.3Standard polar33892256
Vanadium[V+3]235.3Standard non polar33892256
Vanadium[V+3]58.4Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanadium 10V, Positive-QTOFsplash10-0udi-9000000000-04cac363fba8baca3d602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanadium 20V, Positive-QTOFsplash10-0udi-9000000000-04cac363fba8baca3d602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanadium 40V, Positive-QTOFsplash10-0udi-9000000000-04cac363fba8baca3d602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanadium 10V, Negative-QTOFsplash10-0002-9000000000-f32cb636023329dd90522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanadium 20V, Negative-QTOFsplash10-0002-9000000000-f32cb636023329dd90522016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Vanadium 40V, Negative-QTOFsplash10-0002-9000000000-f32cb636023329dd90522016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00098 +/- 0.00059 uMElderly (>65 years old)BothAlzheimer's disease details
BloodDetected and Quantified0.00216 +/- 0.00137 uMAdult (>18 years old)BothParkinson's disease details
BloodDetected and Quantified0.0018 +/- 0.00059 uMAdult (>18 years old)BothMultiple sclerosis details
Associated Disorders and Diseases
Disease References
Alzheimer's disease
  1. Bocca B, Forte G, Petrucci F, Pino A, Marchione F, Bomboi G, Senofonte O, Giubilei F, Alimonti A: Monitoring of chemical elements and oxidative damage in patients affected by Alzheimer's disease. Ann Ist Super Sanita. 2005;41(2):197-203. [PubMed:16244393 ]
Multiple sclerosis
  1. Forte G, Visconti A, Santucci S, Ghazaryan A, Figa-Talamanca L, Cannoni S, Bocca B, Pino A, Violante N, Alimonti A, Salvetti M, Ristori G: Quantification of chemical elements in blood of patients affected by multiple sclerosis. Ann Ist Super Sanita. 2005;41(2):213-6. [PubMed:16244395 ]
Parkinson's disease
  1. Forte G, Alimonti A, Pino A, Stanzione P, Brescianini S, Brusa L, Sancesario G, Violante N, Bocca B: Metals and oxidative stress in patients with Parkinson's disease. Ann Ist Super Sanita. 2005;41(2):189-95. [PubMed:16244392 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10659555
KEGG Compound IDC06267
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVanadium
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID49948
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00030003
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Kudrin AV: Trace elements in regulation of NF-kappaB activity. J Trace Elem Med Biol. 2000 Oct;14(3):129-42. [PubMed:11130849 ]
  2. Badmaev V, Prakash S, Majeed M: Vanadium: a review of its potential role in the fight against diabetes. J Altern Complement Med. 1999 Jun;5(3):273-91. [PubMed:10381252 ]
  3. Wang YL, Yu B: Effect of peroxovanadate compound on phenylalanine hydroxylase gene expression. Biol Trace Elem Res. 2000 Jun;74(3):237-44. [PubMed:11055810 ]
  4. Mukherjee B, Patra B, Mahapatra S, Banerjee P, Tiwari A, Chatterjee M: Vanadium--an element of atypical biological significance. Toxicol Lett. 2004 Apr 21;150(2):135-43. [PubMed:15093669 ]
  5. Barrio DA, Etcheverry SB: Vanadium and bone development: putative signaling pathways. Can J Physiol Pharmacol. 2006 Jul;84(7):677-86. [PubMed:16998531 ]
  6. Mehdi MZ, Pandey SK, Theberge JF, Srivastava AK: Insulin signal mimicry as a mechanism for the insulin-like effects of vanadium. Cell Biochem Biophys. 2006;44(1):73-81. [PubMed:16456236 ]
  7. Barceloux DG: Vanadium. J Toxicol Clin Toxicol. 1999;37(2):265-78. [PubMed:10382561 ]