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Showing metabocard for 2-Methylheptane (HMDB0061915)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:57:14 UTC
Update Date2021-09-07 17:05:39 UTC
HMDB IDHMDB0061915
Secondary Accession Numbers
  • HMDB61915
Metabolite Identification
Common Name2-Methylheptane
Description2-Methylheptane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methylheptane is considered to be a hydrocarbon lipid molecule. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. 2-Methylheptane is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Octanes may be found in gasoline. Outside of the human body, 2-Methylheptane has been detected, but not quantified in, black elderberries. This could make 2-methylheptane a potential biomarker for the consumption of these foods. 2-Methylheptane is a potentially toxic compound. Petroleum distillates are also irritating to the skin. Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. 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. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. 2-Methylheptane is a hydrocarbon and one of the isomers of octane. Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia.
Structure
Data?1563866246
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061915 (2-Methylheptane)

  Mrv1652305261923542D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061915 (2-Methylheptane)

HMDB0061915
     RDKit          3D
2-Methylheptane
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.6470    0.9215    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    0.5533    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.5945   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -0.9802   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796    0.0974   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -0.3936   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    0.7916   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -0.8338    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    1.9667    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    0.7028   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    0.3142    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    1.4178    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    0.1856    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -1.4595   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -0.3001   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -1.2745    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -1.8293   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    0.5536   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    0.9369    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -1.1810   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    1.2992   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    0.4032   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    1.5262    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -1.2757    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.0507    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -1.5985    1.6810 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  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
M  END
Download

3D SDF for HMDB0061915 (2-Methylheptane)

  Mrv1652305261923542D          

  8  7  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061915

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3

> <INCHI_KEY>
JVSWJIKNEAIKJW-UHFFFAOYSA-N

> <FORMULA>
C8H18

> <MOLECULAR_WEIGHT>
114.2285

> <EXACT_MASS>
114.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
16.18438328901438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylheptane

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
3.8627256539999997

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.5578

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylheptane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0061915 (2-Methylheptane)

HMDB0061915
     RDKit          3D
2-Methylheptane
 26 25  0  0  0  0  0  0  0  0999 V2000
    3.6470    0.9215    0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    0.5533    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366   -0.5945   -0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285   -0.9802   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796    0.0974   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -0.3936   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    0.7916   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2465   -0.8338    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    1.9667    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    0.7028   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737    0.3142    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447    1.4178    0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008    0.1856    1.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   -1.4595   -0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -0.3001   -1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -1.2745    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -1.8293   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    0.5536   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4221    0.9369    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -1.1810   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7895    1.2992   -1.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366    0.4032   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    1.5262    0.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742   -1.2757    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2782    0.0507    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -1.5985    1.6810 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  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
M  END
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PDB for HMDB0061915 (2-Methylheptane)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0061915 (2-Methylheptane)

COMPND    HMDB0061915
HETATM    1  C1  UNL     1       3.647   0.922   0.049  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.210   0.553   0.373  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.737  -0.595  -0.511  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.329  -0.980  -0.212  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.680   0.097  -0.406  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.063  -0.394  -0.084  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.009   0.792  -0.317  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.246  -0.834   1.323  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.803   1.967   0.338  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.811   0.703  -1.011  1.00  0.00           H  
HETATM   11  H3  UNL     1       4.374   0.314   0.652  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.545   1.418   0.316  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.201   0.186   1.419  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.419  -1.460  -0.392  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.842  -0.300  -1.597  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.288  -1.275   0.874  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.059  -1.829  -0.868  1.00  0.00           H  
HETATM   18  H10 UNL     1      -0.671   0.554  -1.412  1.00  0.00           H  
HETATM   19  H11 UNL     1      -0.422   0.937   0.305  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.339  -1.181  -0.800  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.789   1.299  -1.272  1.00  0.00           H  
HETATM   22  H14 UNL     1      -4.037   0.403  -0.286  1.00  0.00           H  
HETATM   23  H15 UNL     1      -2.900   1.526   0.525  1.00  0.00           H  
HETATM   24  H16 UNL     1      -3.274  -1.276   1.400  1.00  0.00           H  
HETATM   25  H17 UNL     1      -2.278   0.051   2.021  1.00  0.00           H  
HETATM   26  H18 UNL     1      -1.556  -1.599   1.681  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18   19
CONECT    6    7    8   20
CONECT    7   21   22   23
CONECT    8   24   25   26
END
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SMILES for HMDB0061915 (2-Methylheptane)

CCCCCC(C)C
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INCHI for HMDB0061915 (2-Methylheptane)

InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H18
Average Molecular Weight114.2285
Monoisotopic Molecular Weight114.140850576
IUPAC Name2-methylheptane
Traditional Name2-methylheptane
CAS Registry NumberNot Available
SMILES
CCCCCC(C)C
InChI Identifier
InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3
InChI KeyJVSWJIKNEAIKJW-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 effect
Health effect
Disposition
Biological locationRoute of exposureSource
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
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
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 IDFDB007018
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Methylheptane
METLIN IDNot Available
PubChem Compound11594
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. Tschirkov F, Gross P, Krause E, Jonas D: [Hemodynamic effect of 2-amino-6-methylheptane-(+)-camphor-10-sulfonate. Studies in the anesthesized dog]. Arch Kreislaufforsch. 1971 Jul-Aug;65(3):162-9. [PubMed:5136846 ]
  2. Oelkers HA: [On the pharmacology of 2-amino-6-methylheptane-(+)-camphor-10-sulfonate]. Arzneimittelforschung. 1967 Jan;17(1):25-8. [PubMed:5632522 ]
  3. Becker KH, Dorner J: [Circulation experiments in dogs with 2-amino-6-methylheptane-(+)-camphor-10-sulfonate]. Arzneimittelforschung. 1967 Jan;17(1):28-32. [PubMed:5632523 ]
  4. KONO C: [Pharmacological action of 2-amino-6-hydroxy-6-methylheptane]. Nihon Yakurigaku Zasshi. 1961 Jul 20;57:399-412. [PubMed:14458231 ]
  5. LEIMDORFER A: The effect of pentamethylentetrazol (metrazol) and 2-methylamine-6-hydroxy-6-methylheptane (aranthol) on the respiratory and cardiovascular disturbances in pentothal sodium intoxication. Arch Int Pharmacodyn Ther. 1952 Apr;89(3):302-10. [PubMed:14953537 ]
  6. HEY DH, MORRIS DS: The synthesis of 2-cyclohexyl-6-methylheptane. J Chem Soc. 1948 Jan;16:48. [PubMed:18903727 ]
  7. FELLOWS EJ: The pharmacology of 2-amino-6-methylheptane. J Pharmacol Exp Ther. 1947 Aug;90(4):351-8. [PubMed:20265812 ]
  8. Wikipedia [Link]
  9. Klaus-Diether Wiese, 'Method for producing 6-methylheptane-2-one and the use thereof.' U.S. Patent US20040249218, issued December 09, 2004. [Link]