Hmdb loader

Showing metabocard for Gallium (HMDB0001478)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
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
Data?1582752204
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

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+141.60332859911
AllCCS[M-H]-337.12232859911
AllCCS[M+H]+141.632859911
AllCCS[M+H-H2O]+137.332859911
AllCCS[M+NH4]+145.632859911
AllCCS[M+Na]+146.832859911
AllCCS[M-H]-337.132859911
AllCCS[M+Na-2H]-349.332859911
AllCCS[M+HCOO]-362.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid250.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1155.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid462.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid195.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid368.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid196.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid351.3 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 Acid465.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)657.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid750.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid224.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid902.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid311.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid396.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate745.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA410.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water287.5 seconds40023050

Predicted Kovats Retention Indices

Not Available
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)Download (PDF)
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 ]