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Showing metabocard for Isopentane (HMDB0253668)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:28:12 UTC
Update Date2021-09-26 23:07:03 UTC
HMDB IDHMDB0253668
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsopentane
DescriptionIsopentane, also known as (CH3)2ch-CH2-CH3 or iso-C5H12, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Isopentane is possibly neutral. Isopentane is a potentially toxic compound. The main metabolite is 2-pentanol, followed by 3-pentanol, and 2-pentanone. It affects the peripheral nervous system through demyelinization and axonal degeneration. Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. Ingestion may cause pulmonary toxicity due to pentane aspiration, including chemical pneumonitis, acute lung injury, and hemorrhage. Cardiovascular effects may include ventricular dysrhythmias and sudden death. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isopentane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isopentane is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253668 (Isopentane)

  Mrv1652307232020032D          

  5  4  0  0  0  0            999 V2000
    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
  3  5  1  0  0  0  0
M  END
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3D MOL for HMDB0253668 (Isopentane)

HMDB0253668
     RDKit          3D
Isopentane
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.0007    0.1604   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -0.3187    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -0.3479   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -0.8440    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    1.0834   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -0.7022   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    0.7404   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    0.7824    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -1.3736    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194    0.2631    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -0.9995   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -1.2341    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -0.0132    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -1.6092   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    1.3419   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    1.2701   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.8005    0.0507 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
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
M  END
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3D SDF for HMDB0253668 (Isopentane)

  Mrv1652307232020032D          

  5  4  0  0  0  0            999 V2000
    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
  3  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253668

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3

> <INCHI_KEY>
QWTDNUCVQCZILF-UHFFFAOYSA-N

> <FORMULA>
C5H12

> <MOLECULAR_WEIGHT>
72.1488

> <EXACT_MASS>
72.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.088682197750112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbutane

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.5290196590000003

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
24.754800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopentane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253668 (Isopentane)

HMDB0253668
     RDKit          3D
Isopentane
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.0007    0.1604   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -0.3187    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -0.3479   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -0.8440    0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7332    1.0834   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -0.7022   -0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654    0.7404   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    0.7824    0.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -1.3736    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194    0.2631    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265   -0.9995   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653   -1.2341    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -0.0132    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -1.6092   -0.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182    1.3419   -1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8424    1.2701   -0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.8005    0.0507 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
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
M  END
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PDB for HMDB0253668 (Isopentane)

HEADER    PROTEIN                                 23-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JUL-20         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  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    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0253668 (Isopentane)

COMPND    HMDB0253668
HETATM    1  C1  UNL     1       2.001   0.160  -0.162  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.795  -0.319   0.570  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.446  -0.348  -0.308  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.620  -0.844   0.509  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.733   1.083  -0.724  1.00  0.00           C  
HETATM    6  H1  UNL     1       2.653  -0.702  -0.455  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.765   0.740  -1.077  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.601   0.782   0.548  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.983  -1.374   0.913  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.619   0.263   1.497  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.326  -0.999  -1.173  1.00  0.00           H  
HETATM   12  H7  UNL     1      -1.265  -1.234   1.497  1.00  0.00           H  
HETATM   13  H8  UNL     1      -2.319  -0.013   0.751  1.00  0.00           H  
HETATM   14  H9  UNL     1      -2.215  -1.609  -0.013  1.00  0.00           H  
HETATM   15  H10 UNL     1      -0.318   1.342  -1.699  1.00  0.00           H  
HETATM   16  H11 UNL     1      -1.842   1.270  -0.723  1.00  0.00           H  
HETATM   17  H12 UNL     1      -0.332   1.801   0.051  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4    5   11
CONECT    4   12   13   14
CONECT    5   15   16   17
END
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SMILES for HMDB0253668 (Isopentane)

CCC(C)C
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INCHI for HMDB0253668 (Isopentane)

InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(CH3)2ch-CH2-CH3ChEBI
1,1,2-TrimethylethaneChEBI
1,1-DimethylpropaneChEBI
DimethylethylmethaneChEBI
Iso-C5H12ChEBI
Iso-pentaneChEBI
IsoamylhydrideChEBI
R-601aChEBI
2-MethylbutaneMeSH
Chemical FormulaC5H12
Average Molecular Weight72.1488
Monoisotopic Molecular Weight72.093900384
IUPAC Name2-methylbutane
Traditional Nameisopentane
CAS Registry NumberNot Available
SMILES
CCC(C)C
InChI Identifier
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
InChI KeyQWTDNUCVQCZILF-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 Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
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
logP3.12ALOGPS
logP2.53ChemAxon
logS-2.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity24.75 m³·mol⁻¹ChemAxon
Polarizability10.09 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
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 LinkIsopentane
METLIN IDNot Available
PubChem Compound6556
PDB IDNot Available
ChEBI ID30362
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]