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Showing metabocard for Alkanes (HMDB0302951)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:03:40 UTC
Update Date2021-09-23 22:03:40 UTC
HMDB IDHMDB0302951
Secondary Accession NumbersNone
Metabolite Identification
Common NameAlkanes
DescriptionAlkanes is a member of the class of compounds known as saturated hydrocarbons. Saturated hydrocarbons are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes. Alkanes can be found in black elderberry, which makes alkanes a potential biomarker for the consumption of this food product. In organic chemistry, an alkane, or paraffin (a historical name that also has other meanings), is an acyclic saturated hydrocarbon. In other words, an alkane consists of hydrogen and carbon atoms arranged in a tree structure in which all the carbon-carbon bonds are single. Alkanes have the general chemical formula CnH2n+2. The alkanes range in complexity from the simplest case of methane, CH4 where n = 1 (sometimes called the parent molecule), to arbitrarily large molecules .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302951 (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 HMDB0302951 (Alkanes)

HMDB0302951
     RDKit          3D
Alkanes
 19 17  0  0  0  0  0  0  0  0999 V2000
    0.0160   -0.0046   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -0.5134   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.3851   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -0.3276   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    0.4753   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -0.8008   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    0.9553   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -0.0176    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -0.1323   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    0.0832    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -0.9238   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -1.3181    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    1.3093    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.6700   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624   -1.3028   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -0.5739    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -0.1354   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    0.7843    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    1.3879   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
M  END
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3D SDF for HMDB0302951 (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>
HMDB0302951

> <DATABASE_NAME>
hmdb

> <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 HMDB0302951 (Alkanes)

HMDB0302951
     RDKit          3D
Alkanes
 19 17  0  0  0  0  0  0  0  0999 V2000
    0.0160   -0.0046   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -0.5134   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.3851   -0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -0.3276   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    0.4753   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6859   -0.8008   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224    0.9553   -0.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702   -0.0176    1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -0.1323   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    0.0832    0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2488   -0.9238   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100   -1.3181    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7139    1.3093    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698    0.6700   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624   -1.3028   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5939   -0.5739    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -0.1354   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4002    0.7843    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    1.3879   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
M  END
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PDB for HMDB0302951 (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 HMDB0302951 (Alkanes)

COMPND    HMDB0302951
HETATM    1  C1  UNL     1       0.016  -0.005  -0.010  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.841  -0.513  -0.084  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.669   0.385  -0.420  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.610  -0.328  -0.011  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.834   0.475  -0.300  1.00  0.00           C  
HETATM    6  H1  UNL     1      -0.686  -0.801  -0.328  1.00  0.00           H  
HETATM    7  H2  UNL     1      -0.422   0.955  -0.319  1.00  0.00           H  
HETATM    8  H3  UNL     1       0.070  -0.018   1.084  1.00  0.00           H  
HETATM    9  H4  UNL     1       1.022  -0.132  -0.427  1.00  0.00           H  
HETATM   10  H5  UNL     1       2.671   0.083   0.384  1.00  0.00           H  
HETATM   11  H6  UNL     1       2.249  -0.924  -1.036  1.00  0.00           H  
HETATM   12  H7  UNL     1       1.510  -1.318   0.603  1.00  0.00           H  
HETATM   13  H8  UNL     1       0.714   1.309   0.228  1.00  0.00           H  
HETATM   14  H9  UNL     1       0.670   0.670  -1.473  1.00  0.00           H  
HETATM   15  H10 UNL     1      -0.662  -1.303  -0.544  1.00  0.00           H  
HETATM   16  H11 UNL     1      -0.594  -0.574   1.071  1.00  0.00           H  
HETATM   17  H12 UNL     1      -2.564  -0.135  -0.902  1.00  0.00           H  
HETATM   18  H13 UNL     1      -2.400   0.784   0.605  1.00  0.00           H  
HETATM   19  H14 UNL     1      -1.658   1.388  -0.891  1.00  0.00           H  
CONECT    1    6    7    8    9
CONECT    2    3   10   11   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5   17   18   19
END
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SMILES for HMDB0302951 (Alkanes)

C.CCCC
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INCHI for HMDB0302951 (Alkanes)

InChI=1S/C4H10.CH4/c1-3-4-2;/h3-4H2,1-2H3;1H4
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H14
Average Molecular Weight74.1647
Monoisotopic Molecular Weight74.109550448
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
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
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
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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+117.6932859911
AllCCS[M+H-H2O]+113.03732859911
AllCCS[M+Na]+123.29632859911
AllCCS[M+NH4]+122.03932859911
AllCCS[M-H]-154.56132859911
AllCCS[M+Na-2H]-161.41232859911
AllCCS[M+HCOO]-168.92232859911
DeepCCS[M+H]+121.61830932474
DeepCCS[M-H]-119.69830932474
DeepCCS[M-2H]-154.97130932474
DeepCCS[M+Na]+129.40730932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alkanes 10V, Positive-QTOFsplash10-004i-9000000000-7a3b6c58ff28ffb74c022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alkanes 20V, Positive-QTOFsplash10-004i-9000000000-7a3b6c58ff28ffb74c022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alkanes 40V, Positive-QTOFsplash10-004i-9000000000-7a3b6c58ff28ffb74c022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alkanes 10V, Negative-QTOFsplash10-00di-9000000000-cd6870f6bb70174c0be82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alkanes 20V, Negative-QTOFsplash10-00di-9000000000-cd6870f6bb70174c0be82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alkanes 40V, Negative-QTOFsplash10-00di-9000000000-cd6870f6bb70174c0be82016-08-03Wishart 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 IDFDB007022
KNApSAcK IDNot Available
Chemspider ID85389
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound94630
PDB IDNot Available
ChEBI IDNot Available
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