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Showing metabocard for 3-Methylhexane (HMDB0245932)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:58:41 UTC
Update Date2021-09-26 22:54:40 UTC
HMDB IDHMDB0245932
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methylhexane
Description3-Methylhexane, also known as 2-ethylpentane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 3-Methylhexane is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 3-Methylhexane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-methylhexane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Methylhexane 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 HMDB0245932 (3-Methylhexane)


  Mrv0541 02241205122D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0245932 (3-Methylhexane)

HMDB0245932
     RDKit          3D
3-Methylhexane
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.6106   -0.3751    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    0.6539    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    0.8401   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -0.3681   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    0.0718   -1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.9179    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    0.0823    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277    0.0856    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -1.1034    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -0.9712   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    0.3954    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.6221    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    1.1670   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    1.6664   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -1.1912   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    0.2958   -2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -0.7297   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    1.0221   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -1.7586   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.3389    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648   -0.3915    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    0.9993    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    0.2437    0.0958 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
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
M  END
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3D SDF for HMDB0245932 (3-Methylhexane)


  Mrv0541 02241205122D          

  7  6  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245932

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3

> <INCHI_KEY>
VLJXXKKOSFGPHI-UHFFFAOYSA-N

> <FORMULA>
C7H16

> <MOLECULAR_WEIGHT>
100.2019

> <EXACT_MASS>
100.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
14.02264429333087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylhexane

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.418156989

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
33.9568

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylhexane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245932 (3-Methylhexane)

HMDB0245932
     RDKit          3D
3-Methylhexane
 23 22  0  0  0  0  0  0  0  0999 V2000
    2.6106   -0.3751    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5707    0.6539    0.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    0.8401   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -0.3681   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    0.0718   -1.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.9179    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337    0.0823    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277    0.0856    0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7323   -1.1034    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -0.9712   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    0.3954    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    1.6221    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    1.1670   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    1.6664   -0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -1.1912   -1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    0.2958   -2.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -0.7297   -1.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    1.0221   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -1.7586   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.3389    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648   -0.3915    1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    0.9993    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    0.2437    0.0958 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
  6  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
M  END
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PDB for HMDB0245932 (3-Methylhexane)

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      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   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       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.644   3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.311   2.104   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    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0245932 (3-Methylhexane)

COMPND    HMDB0245932
HETATM    1  C1  UNL     1       2.611  -0.375   0.486  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.571   0.654   0.819  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.571   0.840  -0.275  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.211  -0.368  -0.641  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.158   0.072  -1.772  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.092  -0.918   0.423  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.134   0.082   0.885  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.628   0.086   0.356  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.732  -1.103   1.316  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.330  -0.971  -0.405  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.105   0.395   1.782  1.00  0.00           H  
HETATM   12  H5  UNL     1       2.093   1.622   0.965  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.131   1.167  -1.183  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.124   1.666  -0.038  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.409  -1.191  -1.048  1.00  0.00           H  
HETATM   16  H9  UNL     1      -0.512   0.296  -2.627  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.884  -0.730  -1.922  1.00  0.00           H  
HETATM   18  H11 UNL     1      -1.624   1.022  -1.389  1.00  0.00           H  
HETATM   19  H12 UNL     1      -1.672  -1.759  -0.046  1.00  0.00           H  
HETATM   20  H13 UNL     1      -0.584  -1.339   1.291  1.00  0.00           H  
HETATM   21  H14 UNL     1      -2.665  -0.391   1.739  1.00  0.00           H  
HETATM   22  H15 UNL     1      -1.615   0.999   1.187  1.00  0.00           H  
HETATM   23  H16 UNL     1      -2.905   0.244   0.096  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    6   15
CONECT    5   16   17   18
CONECT    6    7   19   20
CONECT    7   21   22   23
END
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SMILES for HMDB0245932 (3-Methylhexane)

CCCC(C)CC
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INCHI for HMDB0245932 (3-Methylhexane)

InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-EthylpentaneChEBI
3-Methyl-hexaneHMDB
Chemical FormulaC7H16
Average Molecular Weight100.2019
Monoisotopic Molecular Weight100.125200512
IUPAC Name3-methylhexane
Traditional Name3-methylhexane
CAS Registry NumberNot Available
SMILES
CCCC(C)CC
InChI Identifier
InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3
InChI KeyVLJXXKKOSFGPHI-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 location
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
logP4.18ALOGPS
logP3.42ChemAxon
logS-3.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.96 m³·mol⁻¹ChemAxon
Polarizability14.02 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
DeepCCS[M+H]+133.56730932474
DeepCCS[M-H]-131.52330932474
DeepCCS[M-2H]-167.31930932474
DeepCCS[M+Na]+142.07730932474
AllCCS[M+H]+126.132859911
AllCCS[M+H-H2O]+121.732859911
AllCCS[M+NH4]+130.132859911
AllCCS[M+Na]+131.332859911
AllCCS[M-H]-134.632859911
AllCCS[M+Na-2H]-138.632859911
AllCCS[M+HCOO]-143.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethylhexaneCCCC(C)CC665.6Standard polar33892256
3-MethylhexaneCCCC(C)CC674.2Standard non polar33892256
3-MethylhexaneCCCC(C)CC671.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylhexane GC-MS (Non-derivatized) - 70eV, Positivesplash10-05i3-9000000000-bd615d457aad2fd46be62021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methylhexane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0596-9000000000-0c8619dc5bd110eb55612014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexane 10V, Positive-QTOFsplash10-0udi-1900000000-5255fb2293b2a2e1882c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexane 20V, Positive-QTOFsplash10-0udi-4900000000-70af065b7999730029362016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexane 40V, Positive-QTOFsplash10-0a4l-9000000000-b5bbadab7e003812209d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexane 10V, Negative-QTOFsplash10-0002-9000000000-26a47f728c33c4333d1a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexane 20V, Negative-QTOFsplash10-0002-9000000000-a6fbaa7215b46cb60a202016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexane 40V, Negative-QTOFsplash10-05o1-9000000000-bae34641107f0b34ff402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexane 10V, Positive-QTOFsplash10-0zml-9400000000-1a78e73279256f209ee02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexane 20V, Positive-QTOFsplash10-052f-9000000000-6e40c6ebdde64d3f97d02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexane 40V, Positive-QTOFsplash10-052f-9000000000-c986c70f56c2648739d32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexane 10V, Negative-QTOFsplash10-0002-9000000000-80e849e93a9e1a1307192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexane 20V, Negative-QTOFsplash10-0002-9000000000-07296f7689475b23e23b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylhexane 40V, Negative-QTOFsplash10-0002-9000000000-0d6ad2d36e899c5988872021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 IDC00050708
Chemspider ID11023
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3-Methylhexane
METLIN IDNot Available
PubChem Compound11507
PDB IDNot Available
ChEBI ID143848
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1192071
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 ]