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Showing metabocard for Scandium (HMDB0302225)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:07:30 UTC
Update Date2021-09-23 16:07:30 UTC
HMDB IDHMDB0302225
Secondary Accession NumbersNone
Metabolite Identification
Common NameScandium
DescriptionScandium, also known as 21sc or escandio, is a member of the class of compounds known as homogeneous transition metal compounds. Homogeneous transition metal compounds are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom. Scandium can be found in a number of food items such as butternut, common hazelnut, coconut, and cashew nut, which makes scandium a potential biomarker for the consumption of these food products. Scandium is present in most of the deposits of rare-earth and uranium compounds, but it is extracted from these ores in only a few mines worldwide. Because of the low availability and the difficulties in the preparation of metallic scandium, which was first done in 1937, applications for scandium were not developed until the 1970s. The positive effects of scandium on aluminium alloys were discovered in the 1970s, and its use in such alloys remains its only major application. The global trade of scandium oxide is about 10 tonnes per year .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302225 (Scandium)


  Mrv0541 02241221212D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Sc  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for HMDB0302225 (Scandium)

HMDB0302225
     RDKit          3D
Scandium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Sc  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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3D SDF for HMDB0302225 (Scandium)


  Mrv0541 02241221212D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Sc  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302225

> <DATABASE_NAME>
hmdb

> <SMILES>
[Sc]

> <INCHI_IDENTIFIER>
InChI=1S/Sc

> <INCHI_KEY>
SIXSYDAISGFNSX-UHFFFAOYSA-N

> <FORMULA>
Sc

> <MOLECULAR_WEIGHT>
44.9559

> <EXACT_MASS>
44.955910243

> <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>
scandium

> <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>
scandium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302225 (Scandium)

HMDB0302225
     RDKit          3D
Scandium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Sc  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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PDB for HMDB0302225 (Scandium)

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 Sc   UNK     0       0.000   0.000   0.000  0.00  0.00          Sc+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0302225 (Scandium)

COMPND    HMDB0302225
HETATM    1 SC1  UNL     1       0.000   0.000   0.000  1.00  0.00          SC  
END
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SMILES for HMDB0302225 (Scandium)

[Sc]
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INCHI for HMDB0302225 (Scandium)

InChI=1S/Sc
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View in JSmolView Stereo Labels
Synonyms
ValueSource
21ScChEBI
EscandioChEBI
ScChEBI
ScandiumChEBI
SkandiumChEBI
Chemical FormulaSc
Average Molecular Weight44.9559
Monoisotopic Molecular Weight44.955910243
IUPAC Namescandium
Traditional Namescandium
CAS Registry NumberNot Available
SMILES
[Sc]
InChI Identifier
InChI=1S/Sc
InChI KeySIXSYDAISGFNSX-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
Source
ProcessNot Available
RoleNot 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
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 Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scandium 10V, Negative-QTOFsplash10-0006-9000000000-e70e5ddb551e0fd17f102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scandium 20V, Negative-QTOFsplash10-0006-9000000000-e70e5ddb551e0fd17f102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scandium 40V, Negative-QTOFsplash10-0006-9000000000-e70e5ddb551e0fd17f102016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scandium 10V, Positive-QTOFsplash10-0002-9000000000-49494eecd57150b496082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scandium 20V, Positive-QTOFsplash10-0002-9000000000-49494eecd57150b496082016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Scandium 40V, Positive-QTOFsplash10-0002-9000000000-49494eecd57150b496082016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003785
KNApSAcK IDNot Available
Chemspider ID22392
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23952
PDB IDNot Available
ChEBI ID33330
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