Hmdb loader

Showing metabocard for Gallium (HMDB0001478)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2022-03-07 02:49:10 UTC
HMDB IDHMDB0001478
Secondary Accession Numbers
  • HMDB01478
Metabolite Identification
Common NameGallium
DescriptionDiscovered in 1875, gallium is a trivalent metal that shares certain chemical characteristics with Fe 3+, Al3+ and In3+. An important property of gallium is its high affinity binding to transferrin, the iron transport protein in the circulation. Approximately one third of transferrin in blood is occupied by iron, leaving the remainder free to bind and transport gallium to cells that display transferrin receptors. In support of this mechanism is the finding that during radiogallium tumor imaging (Ga-67 scanning) in patients, Ga-67 in the circulation is bound almost exclusively to transferrin. A recent study examining the distribution of nonradioactive gallium in the circulation after its gastrointestinal uptake from gallium maltolate (an oral formulation of gallium) has confirmed that it binds to transferrin
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001478 (Gallium)

  Mrv1652304032008092D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ga  0  0  0  0  0  0  0  0  0  0  0  0
M  END
Download

3D MOL for HMDB0001478 (Gallium)

HMDB0001478
     RDKit          3D
Gallium
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.1389    0.6051    0.9022 Ga  0  0  0  0  0  3  0  0  0  0  0  0
    1.6341   -0.6265   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    1.3534   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -1.3320   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
Download

3D SDF for HMDB0001478 (Gallium)

  Mrv1652304032008092D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ga  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001478

> <DATABASE_NAME>
hmdb

> <SMILES>
[GaH3]

> <INCHI_IDENTIFIER>
InChI=1S/Ga.3H

> <INCHI_KEY>
PHMDYZQXPPOZDG-UHFFFAOYSA-N

> <FORMULA>
GaH3

> <MOLECULAR_WEIGHT>
72.747

> <EXACT_MASS>
71.949056008

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
3.4155030570799294

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
gallane

> <JCHEM_LOGP>
-0.9779999999999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
2.4000000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
gallane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0001478 (Gallium)

HMDB0001478
     RDKit          3D
Gallium
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.1389    0.6051    0.9022 Ga  0  0  0  0  0  3  0  0  0  0  0  0
    1.6341   -0.6265   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3407    1.3534   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546   -1.3320   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  3  1  0
  1  4  1  0
M  END
Download

PDB for HMDB0001478 (Gallium)

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1 Ga   UNK     0       0.000   0.000   0.000  0.00  0.00          Ga+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
Download

3D PDB for HMDB0001478 (Gallium)

COMPND    HMDB0001478
HETATM    1 GA1  UNL     1      -0.139   0.605   0.902  1.00  0.00          GA  
HETATM    2  H1  UNL     1       1.634  -0.627  -0.150  1.00  0.00           H  
HETATM    3  H2  UNL     1      -0.341   1.353  -0.611  1.00  0.00           H  
HETATM    4  H3  UNL     1      -1.155  -1.332  -0.141  1.00  0.00           H  
CONECT    1    2    3    4
END
Download

SMILES for HMDB0001478 (Gallium)

[GaH3]
Download

INCHI for HMDB0001478 (Gallium)

InChI=1S/Ga.3H
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
[GaH3]ChEBI
GaH3ChEBI
Chemical FormulaGaH3
Average Molecular Weight72.747
Monoisotopic Molecular Weight71.949056008
IUPAC Namegallane
Traditional Namegallane
CAS Registry Number7440-55-3
SMILES
[GaH3]
InChI Identifier
InChI=1S/Ga.3H
InChI KeyPHMDYZQXPPOZDG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as miscellaneous mixed metal/non-metals. These are inorganic compounds containing non-metal as well as metal atoms but not belonging to afore mentioned classes.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassMiscellaneous mixed metal/non-metals
Sub ClassNot Available
Direct ParentMiscellaneous mixed metal/non-metals
Alternative ParentsNot Available
Substituents
  • Miscellaneous mixed metal/non-metal
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
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-0.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity2.4 m³·mol⁻¹ChemAxon
Polarizability3.42 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Cerebrospinal Fluid (CSF)
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Cerebrospinal Fluid (CSF)Detected and Quantified<0.0005 uMAdult (>18 years old)BothNormal details
SalivaDetected and Quantified0.028 +/- 0.009 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified0.0056 (0.0012-0.0150) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.0002 +/- 0.0002 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.0003 - 0.0006 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB097528
KNApSAcK IDC00001906
Chemspider ID22419
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkGallane
METLIN IDNot Available
PubChem Compound23983
PDB IDNot Available
ChEBI ID30427
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. Jakupec MA, Keppler BK: Gallium in cancer treatment. Curr Top Med Chem. 2004;4(15):1575-83. [PubMed:15579097 ]
  2. Chitambar CR: Gallium compounds as antineoplastic agents. Curr Opin Oncol. 2004 Nov;16(6):547-52. [PubMed:15627016 ]