Np mrd loader

Showing NP-Card for Titanium (NP0046254)

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Record Information
Version1.0
Created at2022-03-17 19:55:04 UTC
Updated at2022-03-17 19:55:04 UTC
NP-MRD IDNP0046254
Secondary Accession NumbersNone
Natural Product Identification
Common NameTitanium
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046254 (Titanium)


  Mrv1652305221920092D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for NP0046254 (Titanium)

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3D SDF for NP0046254 (Titanium)

  Mrv1652305221920092D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
NP0046254

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Ti]

> <INCHI_IDENTIFIER>
InChI=1S/Ti

> <INCHI_KEY>
RTAQQCXQSZGOHL-UHFFFAOYSA-N

> <FORMULA>
Ti

> <MOLECULAR_WEIGHT>
47.867

> <EXACT_MASS>
47.947947053

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
titanium

> <JCHEM_LOGP>
0.0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
titanium

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046254 (Titanium)
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PDB for NP0046254 (Titanium)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1 Ti   UNK     0       0.000   0.000   0.000  0.00  0.00          Ti+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END

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3D PDB for NP0046254 (Titanium)
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SMILES for NP0046254 (Titanium)
[Ti]
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INCHI for NP0046254 (Titanium)
InChI=1S/Ti
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View in JSmol
Synonyms
ValueSource
22TiChEBI
TiChEBI
TitanChEBI
TitaneChEBI
TitanioChEBI
Chemical FormulaTi
Average Mass47.8670 Da
Monoisotopic Mass47.94795 Da
IUPAC Nametitanium
Traditional Nametitanium
CAS Registry Number7440-32-6
SMILES
[Ti]
InChI Identifier
InChI=1S/Ti
InChI KeyRTAQQCXQSZGOHL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
Anacardium occidentaleFooDB
Artemisia vulgarisFooDB
Asparagus officinalisFooDB
Bertholletia excelsaFooDB
Brassica oleracea var. capitataFooDB
Capsicum annuumFooDB
Capsicum annuum var. annuumFooDB
Cichorium endiviaFooDB
Cichorium intybusFooDB
Cinnamomum aromaticumFooDB
Cinnamomum verumFooDB
Citrus X sinensis (L.) Osbeck (pro. sp.)FooDB
Cocos nuciferaFooDB
Corylus avellanaFooDB
Cucumis meloFooDB
Cucumis sativus L.FooDB
Daucus carotaFooDB
Daucus carota ssp. sativusFooDB
Diospyros virginianaFooDB
Glycine maxFooDB
Juglans cinereaFooDB
Juglans nigra L.FooDB
Lactuca sativaFooDB
Linum usitatissimumFooDB
Malus pumilaFooDB
Momordica charantiaFooDB
Petasites japonicusFooDB
Petroselinum crispumFooDB
Phaseolus lunatusFooDB
Phaseolus vulgarisFooDB
Pistacia veraFooDB
Prunus domesticaFooDB
Prunus dulcisFooDB
Prunus persicaFooDB
Pyrus communisFooDB
Solanum lycopersicum var. lycopersicumFooDB
Solanum melongenaFooDB
Solanum tuberosumFooDB
Taraxacum officinaleFooDB
Vigna unguiculata ssp. unguiculataFooDB
Vitis vinifera L.FooDB
Zea mays L.FooDB
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003789  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTitanium  
METLIN IDNot Available
PubChem Compound23963  
PDB IDNot Available
ChEBI ID33341  
Good Scents IDNot Available
References
General ReferencesNot Available