Np mrd loader

Showing NP-Card for Alkanes (NP0047023)

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Record Information
Version2.0
Created at2022-03-17 20:33:21 UTC
Updated at2022-03-17 20:33:21 UTC
NP-MRD IDNP0047023
Secondary Accession NumbersNone
Natural Product Identification
Common NameAlkanes
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047023 (Alkanes)


  Mrv0541 02241221322D          

  5  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
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3D MOL for NP0047023 (Alkanes)

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3D SDF for NP0047023 (Alkanes)

  Mrv0541 02241221322D          

  5  3  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C.CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H10.CH4/c1-3-4-2;/h3-4H2,1-2H3;1H4

> <INCHI_KEY>
WDQCHCWLIPRZMX-UHFFFAOYSA-N

> <FORMULA>
C5H14

> <MOLECULAR_WEIGHT>
74.1647

> <EXACT_MASS>
74.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.283627261818248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane; methane

> <JCHEM_LOGP>
2.242000562666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
20.206200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
butane; methane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047023 (Alkanes)
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PDB for NP0047023 (Alkanes)
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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.180   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.514  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.847   0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.181  -0.385   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

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3D PDB for NP0047023 (Alkanes)
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SMILES for NP0047023 (Alkanes)
C.CCCC
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INCHI for NP0047023 (Alkanes)
InChI=1S/C4H10.CH4/c1-3-4-2;/h3-4H2,1-2H3;1H4
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SynonymsNot Available
Chemical FormulaC5H14
Average Mass74.1647 Da
Monoisotopic Mass74.10955 Da
IUPAC Namebutane; methane
Traditional Namebutane; methane
CAS Registry NumberNot Available
SMILES
C.CCCC
InChI Identifier
InChI=1S/C4H10.CH4/c1-3-4-2;/h3-4H2,1-2H3;1H4
InChI KeyWDQCHCWLIPRZMX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Sambucus nigraFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassSaturated hydrocarbons  
Sub ClassNot Available
Direct ParentSaturated hydrocarbons  
Alternative ParentsNot Available
Substituents
  • Saturated hydrocarbon
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
External DescriptorsNot Available
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
logP2.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.21 m³·mol⁻¹ChemAxon
Polarizability8.28 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 IDFDB007022  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlkane  
METLIN IDNot Available
PubChem Compound94630  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available