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Showing metabocard for Hafnium (HMDB0029201)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-09-08 14:59:35 UTC
Update Date2020-02-26 21:43:07 UTC
HMDB IDHMDB0029201
Secondary Accession Numbers
  • HMDB29201
Metabolite Identification
Common NameHafnium
DescriptionHafnium, also known as 72HF or hafnio, 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. Hafnium is found, on average, in the highest concentration within a few different foods, such as common hazelnuts (Corylus avellana), black walnuts (Juglans nigra), and almonds (Prunus dulcis) and in a lower concentration in red beetroots (Beta vulgaris var. rubra), white cabbages (Brassica oleracea L. var. capitata L. f. alba DC.), and turnips (Brassica rapa var. rapa). Hafnium has also been detected, but not quantified in, a few different foods, such as cucumbers (Cucumis sativus), japanese pumpkins (Cucurbita maxima), and yellow zucchinis (Cucurbita pepo var. cylindrica). This could make hafnium a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Hafnium.
Structure
Data?1582753386
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029201 (Hafnium)


  Mrv0541 02241221142D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Hf  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for HMDB0029201 (Hafnium)

HMDB0029201
     RDKit          3D
Hafnium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Hf  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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3D SDF for HMDB0029201 (Hafnium)


  Mrv0541 02241221142D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Hf  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029201

> <DATABASE_NAME>
hmdb

> <SMILES>
[Hf]

> <INCHI_IDENTIFIER>
InChI=1S/Hf

> <INCHI_KEY>
VBJZVLUMGGDVMO-UHFFFAOYSA-N

> <FORMULA>
Hf

> <MOLECULAR_WEIGHT>
178.49

> <EXACT_MASS>
179.94654876

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hafnium

> <JCHEM_LOGP>
0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hafnium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0029201 (Hafnium)

HMDB0029201
     RDKit          3D
Hafnium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Hf  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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PDB for HMDB0029201 (Hafnium)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Hf   UNK     0       0.000   0.000   0.000  0.00  0.00          Hf+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0029201 (Hafnium)

COMPND    HMDB0029201
HETATM    1 HF1  UNL     1       0.000   0.000   0.000  1.00  0.00          HF  
END
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SMILES for HMDB0029201 (Hafnium)

[Hf]
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INCHI for HMDB0029201 (Hafnium)

InChI=1S/Hf
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View in JSmolView Stereo Labels
Synonyms
ValueSource
72HFChEBI
HafnioChEBI
HfChEBI
HafniumChEBI
Chemical FormulaHf
Average Molecular Weight178.49
Monoisotopic Molecular Weight179.94654876
IUPAC Namehafnium
Traditional Namehafnium
CAS Registry NumberNot Available
SMILES
[Hf]
InChI Identifier
InChI=1S/Hf
InChI KeyVBJZVLUMGGDVMO-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 role
Physical Properties
StateSolid
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
logP0ChemAxon
Physiological Charge0ChemAxon
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 Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+141.132859911
AllCCS[M+H-H2O]+137.732859911
AllCCS[M+NH4]+144.332859911
AllCCS[M+Na]+145.232859911
AllCCS[M-H]-187.832859911
AllCCS[M+Na-2H]-199.332859911
AllCCS[M+HCOO]-211.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid281.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid708.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid371.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid167.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid308.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid171.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid260.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid325.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)527.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid562.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid102.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid632.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid242.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid331.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate600.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA324.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water280.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hafnium[Hf]706.7Standard polar33892256
Hafnium[Hf]242.3Standard non polar33892256
Hafnium[Hf]71.8Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected and Quantified0.004 +/- 0.002 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified0.00031 (0.00006-0.00110) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.00027 ± 0.00012 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003774
KNApSAcK IDNot Available
Chemspider ID22422
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHafnium
METLIN IDNot Available
PubChem Compound23986
PDB IDNot Available
ChEBI ID33343
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 ReferencesNot Available