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Showing metabocard for 2-Methylpentane (HMDB0061884)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:34 UTC
Update Date2021-09-07 17:05:39 UTC
HMDB IDHMDB0061884
Secondary Accession Numbers
  • HMDB61884
Metabolite Identification
Common Name2-Methylpentane
Description2-Methylpentane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2-Methylpentane is possibly neutral. 2-Methylpentane is a potentially toxic compound. It causes degeneration of the peripheral nervous system (and eventually the central nervous system), starting with damage to the nerve axons. It is distributed throughout the body in the blood, and metabolized by mixed function oxidases in the liver to a number of metabolites.
Structure
Data?1563866242
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061884 (2-Methylpentane)

  Mrv1652303202018592D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  4  6  1  0  0  0  0
M  END
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3D MOL for HMDB0061884 (2-Methylpentane)

HMDB0061884
     RDKit          3D
2-Methylpentane
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.6218   -0.3185    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -0.4562   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    0.5194    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    0.2641   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -1.1314   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    1.2735   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -0.3978    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -1.1553    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    0.6566    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -1.4717   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -0.2593   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    1.5546    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.4513    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    0.4575   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -1.1607   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -1.4788    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -1.8335   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    0.9792   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    1.2408    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    2.2663   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
M  END
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3D SDF for HMDB0061884 (2-Methylpentane)

  Mrv1652303202018592D          

  6  5  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  4  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061884

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
AFABGHUZZDYHJO-UHFFFAOYSA-N

> <FORMULA>
C6H14

> <MOLECULAR_WEIGHT>
86.1754

> <EXACT_MASS>
86.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
12.092983337871553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpentane

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
2.973588324

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
29.355800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpentane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0061884 (2-Methylpentane)

HMDB0061884
     RDKit          3D
2-Methylpentane
 20 19  0  0  0  0  0  0  0  0999 V2000
    2.6218   -0.3185    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3675   -0.4562   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    0.5194    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    0.2641   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -1.1314   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    1.2735   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4395   -0.3978    1.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940   -1.1553    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    0.6566    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611   -1.4717   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -0.2593   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498    1.5546    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    0.4513    1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6409    0.4575   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4293   -1.1607   -0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125   -1.4788    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -1.8335   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8854    0.9792   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    1.2408    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    2.2663   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
M  END
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PDB for HMDB0061884 (2-Methylpentane)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0061884 (2-Methylpentane)

COMPND    HMDB0061884
HETATM    1  C1  UNL     1       2.622  -0.319   0.744  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.368  -0.456  -0.077  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.292   0.519   0.347  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.905   0.264  -0.564  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.420  -1.131  -0.448  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.995   1.273  -0.219  1.00  0.00           C  
HETATM    7  H1  UNL     1       2.439  -0.398   1.816  1.00  0.00           H  
HETATM    8  H2  UNL     1       3.294  -1.155   0.456  1.00  0.00           H  
HETATM    9  H3  UNL     1       3.113   0.657   0.499  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.961  -1.472  -0.014  1.00  0.00           H  
HETATM   11  H5  UNL     1       1.602  -0.259  -1.139  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.650   1.555   0.168  1.00  0.00           H  
HETATM   13  H7  UNL     1       0.025   0.451   1.404  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.641   0.458  -1.623  1.00  0.00           H  
HETATM   15  H9  UNL     1      -2.429  -1.161  -0.915  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.512  -1.479   0.603  1.00  0.00           H  
HETATM   17  H11 UNL     1      -0.788  -1.833  -1.042  1.00  0.00           H  
HETATM   18  H12 UNL     1      -2.885   0.979  -0.801  1.00  0.00           H  
HETATM   19  H13 UNL     1      -2.194   1.241   0.861  1.00  0.00           H  
HETATM   20  H14 UNL     1      -1.595   2.266  -0.526  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12   13
CONECT    4    5    6   14
CONECT    5   15   16   17
CONECT    6   18   19   20
END
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SMILES for HMDB0061884 (2-Methylpentane)

CCCC(C)C
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INCHI for HMDB0061884 (2-Methylpentane)

InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methyl-pentaneHMDB
Chemical FormulaC6H14
Average Molecular Weight86.1754
Monoisotopic Molecular Weight86.109550448
IUPAC Name2-methylpentane
Traditional Name2-methylpentane
CAS Registry NumberNot Available
SMILES
CCCC(C)C
InChI Identifier
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
InChI KeyAFABGHUZZDYHJO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Breath
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Transient wheezing		 details
BreathDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)Both
Asthma		 details
Associated Disorders and Diseases
Disease References
Asthma
  1. Smolinska A, Klaassen EM, Dallinga JW, van de Kant KD, Jobsis Q, Moonen EJ, van Schayck OC, Dompeling E, van Schooten FJ: Profiling of volatile organic compounds in exhaled breath as a strategy to find early predictive signatures of asthma in children. PLoS One. 2014 Apr 21;9(4):e95668. doi: 10.1371/journal.pone.0095668. eCollection 2014. [PubMed:24752575 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Methylpentane
METLIN IDNot Available
PubChem Compound7892
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 References
  1. Brugnone F, Perbellini L, Grigolini L, Apostoli P: Solvent exposure in a shoe upper factory. II. Methylcyclopentane, 2-methylpentane, and 3-methylpentane concentration in alveolar and in environmental air and in blood. Int Arch Occup Environ Health. 1979 Jan 15;42(3-4):355-63. [PubMed:422277 ]
  2. Galvin JB, Bond G: 2-Methylpentane (isohexane). CAS# 107-83-5. J Toxicol Environ Health A. 1999 Sep 10-24;58(1-2):81-92. [PubMed:10537374 ]
  3. Wikipedia [Link]
  4. Helmut Springer, 'Process for dehydrating 2-methylpentane-2,4-diol.' U.S. Patent US20060058561, issued March 16, 2006. [Link]
  5. Werner Fuchs, Rolf Platz, Norbert Rieber, Andreas Scholz, 'Propylene oxide recovery by azeotropic distillation of methyl formate-2-methylpentane.' U.S. Patent US4014753, issued June, 1963. [Link]
  6. Kavsy D. Dastur, Robert A. Gorski, 'Methylpentane/CClF.sub.2 CH.sub.2 Cl azeotropic mixtures.' U.S. Patent US4055507, issued May, 1977. [Link]