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Showing metabocard for Methylcyclopentane (HMDB0031542)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:43:57 UTC
Update Date2022-03-07 02:53:01 UTC
HMDB IDHMDB0031542
Secondary Accession Numbers
  • HMDB31542
Metabolite Identification
Common NameMethylcyclopentane
DescriptionMethylcyclopentane, also known as methylpentamethylene, belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains). Methylcyclopentane has been detected, but not quantified, in celeriacs and celery stalks. This could make methylcyclopentane a potential biomarker for the consumption of these foods. At high amounts methylcyclopentane is a potentially toxic compound and central nervous system depression may occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Methylcyclopentane is a volatile component of petroleum distillates. Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. Treatment is mainly symptomatic and supportive. Petroleum distillates are also irritating to the skin. Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031542 (Methylcyclopentane)

  Mrv1652305271900212D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for HMDB0031542 (Methylcyclopentane)

HMDB0031542
     RDKit          3D
Methylcyclopentane
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.0665   -0.0400   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -0.4178    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -0.5395   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -0.4395   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    0.7954    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    0.5823    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    0.7604   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    0.2207    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -0.9585   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -1.4357    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.3672   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -1.4794   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -1.3050    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -0.3400   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    1.6855   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    0.8596    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    0.1289    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    1.5554    1.0707 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
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
M  END
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3D SDF for HMDB0031542 (Methylcyclopentane)

  Mrv1652305271900212D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031542

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3

> <INCHI_KEY>
GDOPTJXRTPNYNR-UHFFFAOYSA-N

> <FORMULA>
C6H12

> <MOLECULAR_WEIGHT>
84.1595

> <EXACT_MASS>
84.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.150882417548582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylcyclopentane

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.5098624213333336

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
27.5536

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylcyclopentane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031542 (Methylcyclopentane)

HMDB0031542
     RDKit          3D
Methylcyclopentane
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.0665   -0.0400   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -0.4178    0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445   -0.5395   -1.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6114   -0.4395   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    0.7954    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    0.5823    1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    0.7604   -0.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    0.2207    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -0.9585   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7061   -1.4357    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    0.3672   -1.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -1.4794   -1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6745   -1.3050    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -0.3400   -1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953    1.6855   -0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    0.8596    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    0.1289    2.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    1.5554    1.0707 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
  5  6  1  0
  6  2  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
M  END
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PDB for HMDB0031542 (Methylcyclopentane)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    1    4    5                                                  
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END
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3D PDB for HMDB0031542 (Methylcyclopentane)

COMPND    HMDB0031542
HETATM    1  C1  UNL     1       2.066  -0.040  -0.226  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.674  -0.418   0.166  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.244  -0.539  -1.050  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.611  -0.439  -0.361  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.402   0.795   0.493  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.005   0.582   1.046  1.00  0.00           C  
HETATM    7  H1  UNL     1       2.071   0.760  -0.984  1.00  0.00           H  
HETATM    8  H2  UNL     1       2.631   0.221   0.677  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.561  -0.959  -0.644  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.706  -1.436   0.636  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.119   0.367  -1.684  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.114  -1.479  -1.584  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.674  -1.305   0.308  1.00  0.00           H  
HETATM   14  H8  UNL     1      -2.430  -0.340  -1.080  1.00  0.00           H  
HETATM   15  H9  UNL     1      -1.395   1.685  -0.158  1.00  0.00           H  
HETATM   16  H10 UNL     1      -2.166   0.860   1.304  1.00  0.00           H  
HETATM   17  H11 UNL     1      -0.068   0.129   2.070  1.00  0.00           H  
HETATM   18  H12 UNL     1       0.521   1.555   1.071  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    6   10
CONECT    3    4   11   12
CONECT    4    5   13   14
CONECT    5    6   15   16
CONECT    6   17   18
END
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SMILES for HMDB0031542 (Methylcyclopentane)

CC1CCCC1
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INCHI for HMDB0031542 (Methylcyclopentane)

InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Methyl cyclopentaneChEBI
Methyl-cyclopentaneChEBI
MethylpentamethyleneChEBI
Chemical FormulaC6H12
Average Molecular Weight84.1595
Monoisotopic Molecular Weight84.093900384
IUPAC Namemethylcyclopentane
Traditional Namemethylcyclopentane
CAS Registry Number96-37-7
SMILES
CC1CCCC1
InChI Identifier
InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3
InChI KeyGDOPTJXRTPNYNR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassCycloalkanes
Direct ParentCycloalkanes
Alternative ParentsNot Available
Substituents
  • Cycloalkane
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-139.8 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP3.37Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008152
KNApSAcK IDNot Available
Chemspider ID7024
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMethylcyclopentane
METLIN IDNot Available
PubChem Compound7296
PDB IDNot Available
ChEBI ID88429
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