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Showing metabocard for Gellan gum (HMDB0303769)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 04:29:21 UTC
Update Date2021-09-24 04:29:23 UTC
HMDB IDHMDB0303769
Secondary Accession NumbersNone
Metabolite Identification
Common NameGellan gum
Descriptiontellanylium belongs to the class of inorganic compounds known as metalloid hydrides. These are inorganic hydride compounds in which the heaviest metal atom is a metalloid. Based on a literature review very few articles have been published on tellanylium.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303769 (Gellan gum)


  Mrv1533007131513542D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Te  0  3  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   1
M  END
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3D MOL for HMDB0303769 (Gellan gum)

HMDB0303769
     RDKit          3D
Gellan gum
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.8681    0.0000    0.0000 Te  0  0  0  0  0  1  0  0  0  0  0  0
   -0.8681    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  CHG  1   1   1
M  RAD  1   1   3
M  END
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3D SDF for HMDB0303769 (Gellan gum)


  Mrv1533007131513542D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Te  0  3  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_ID>
HMDB0303769

> <DATABASE_NAME>
hmdb

> <SMILES>
[TeH+]

> <INCHI_IDENTIFIER>
InChI=1S/HTe/h1H/q+1

> <INCHI_KEY>
RJGCOINDZWXYSL-UHFFFAOYSA-N

> <FORMULA>
HTe

> <MOLECULAR_WEIGHT>
128.61

> <EXACT_MASS>
130.9134992

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
2.3821938548922823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tellanylium

> <JCHEM_LOGP>
-0.32599999999999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.8

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tellanylium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303769 (Gellan gum)

HMDB0303769
     RDKit          3D
Gellan gum
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.8681    0.0000    0.0000 Te  0  0  0  0  0  1  0  0  0  0  0  0
   -0.8681    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  CHG  1   1   1
M  RAD  1   1   3
M  END
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PDB for HMDB0303769 (Gellan gum)

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1 Te   UNK     0       0.000   0.000   0.000  0.00  0.00          Te+1
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0303769 (Gellan gum)

COMPND    HMDB0303769
HETATM    1 TE1  UNL     1       0.868   0.000   0.000  1.00  0.00          TE1+
HETATM    2  H1  UNL     1      -0.868   0.000   0.000  1.00  0.00           H  
CONECT    1    2
END
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SMILES for HMDB0303769 (Gellan gum)

[TeH+]
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INCHI for HMDB0303769 (Gellan gum)

InChI=1S/HTe/h1H/q+1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[TeH](+)ChEBI
HTe(+)ChEBI
Chemical FormulaHTe
Average Molecular Weight128.61
Monoisotopic Molecular Weight130.9134992
IUPAC Nametellanylium
Traditional Nametellanylium
CAS Registry NumberNot Available
SMILES
[TeH+]
InChI Identifier
InChI=1S/HTe/h1H/q+1
InChI KeyRJGCOINDZWXYSL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as metalloid hydrides. These are inorganic hydride compounds in which the heaviest metal atom is a metalloid.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassMetalloid organides
Sub ClassMetalloid hydrides
Direct ParentMetalloid hydrides
Alternative Parents
Substituents
  • Metalloid hydride
  • Inorganic hydride
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
logP-0.33ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0.8 m³·mol⁻¹ChemAxon
Polarizability2.38 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]+148.14832859911
AllCCS[M+H-H2O]+144.03232859911
AllCCS[M+Na]+153.10532859911
AllCCS[M+NH4]+151.99432859911
AllCCS[M-H]-379.40132859911
AllCCS[M+Na-2H]-391.56132859911
AllCCS[M+HCOO]-404.77932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gellan gum 10V, Positive-QTOFsplash10-001i-0900000000-316c3a065fb05e64d4c52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gellan gum 20V, Positive-QTOFsplash10-001i-0900000000-316c3a065fb05e64d4c52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Gellan gum 40V, Positive-QTOFsplash10-001i-0900000000-316c3a065fb05e64d4c52019-02-23Wishart 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 IDFDB021457
KNApSAcK IDNot Available
Chemspider ID7827813
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9548890
PDB IDNot Available
ChEBI ID30459
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