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Showing metabocard for 4-Methyl-1-pentene (HMDB0246499)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:31:02 UTC
Update Date2021-09-26 22:55:38 UTC
HMDB IDHMDB0246499
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Methyl-1-pentene
Description4-methylpent-1-ene belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Based on a literature review very few articles have been published on 4-methylpent-1-ene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methyl-1-pentene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methyl-1-pentene 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 HMDB0246499 (4-Methyl-1-pentene)


  Mrv1533004231517572D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -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
    0.8250    0.0000    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
Download

3D MOL for HMDB0246499 (4-Methyl-1-pentene)

HMDB0246499
     RDKit          3D
4-Methyl-1-pentene
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.4189    0.0820    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    0.0620    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -0.6647   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    0.1353   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    1.1337    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -0.7702   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -0.5044    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    0.6375    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    0.6749   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -1.2491    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -1.4399   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    0.6909   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    0.7020    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    1.6734   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    1.9420    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -1.2210   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -0.2446   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -1.6398   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
M  END
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3D SDF for HMDB0246499 (4-Methyl-1-pentene)


  Mrv1533004231517572D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -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
    0.8250    0.0000    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246499

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3

> <INCHI_KEY>
WSSSPWUEQFSQQG-UHFFFAOYSA-N

> <FORMULA>
C6H12

> <MOLECULAR_WEIGHT>
84.162

> <EXACT_MASS>
84.093900386

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
11.199881726915828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpent-1-ene

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.669600337666667

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
29.3999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-1-pentene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246499 (4-Methyl-1-pentene)

HMDB0246499
     RDKit          3D
4-Methyl-1-pentene
 18 17  0  0  0  0  0  0  0  0999 V2000
    2.4189    0.0820    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    0.0620    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -0.6647   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    0.1353   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928    1.1337    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7126   -0.7702   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922   -0.5044    2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117    0.6375    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2655    0.6749   -0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2678   -1.2491    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8232   -1.4399   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2715    0.6909   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    0.7020    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9364    1.6734   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3346    1.9420    0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -1.2210   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -0.2446   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520   -1.6398   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
M  END
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PDB for HMDB0246499 (4-Methyl-1-pentene)

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620  -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       1.540   0.000   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    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0246499 (4-Methyl-1-pentene)

COMPND    HMDB0246499
HETATM    1  C1  UNL     1       2.419   0.082   1.358  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.798   0.062   0.196  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.592  -0.665  -0.146  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.574   0.135  -0.596  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.093   1.134   0.372  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.713  -0.770  -1.011  1.00  0.00           C  
HETATM    7  H1  UNL     1       1.992  -0.504   2.154  1.00  0.00           H  
HETATM    8  H2  UNL     1       3.312   0.637   1.562  1.00  0.00           H  
HETATM    9  H3  UNL     1       2.265   0.675  -0.593  1.00  0.00           H  
HETATM   10  H4  UNL     1       0.268  -1.249   0.766  1.00  0.00           H  
HETATM   11  H5  UNL     1       0.823  -1.440  -0.905  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.272   0.691  -1.524  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.488   0.702   1.301  1.00  0.00           H  
HETATM   14  H8  UNL     1      -1.936   1.673  -0.111  1.00  0.00           H  
HETATM   15  H9  UNL     1      -0.335   1.942   0.565  1.00  0.00           H  
HETATM   16  H10 UNL     1      -2.235  -1.221  -0.144  1.00  0.00           H  
HETATM   17  H11 UNL     1      -2.473  -0.245  -1.616  1.00  0.00           H  
HETATM   18  H12 UNL     1      -1.352  -1.640  -1.627  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    9
CONECT    3    4   10   11
CONECT    4    5    6   12
CONECT    5   13   14   15
CONECT    6   16   17   18
END
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SMILES for HMDB0246499 (4-Methyl-1-pentene)

CC(C)CC=C
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INCHI for HMDB0246499 (4-Methyl-1-pentene)

InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Poly(4-methyl-1-pentene)MeSH
Chemical FormulaC6H12
Average Molecular Weight84.162
Monoisotopic Molecular Weight84.093900386
IUPAC Name4-methylpent-1-ene
Traditional Name4-methyl-1-pentene
CAS Registry NumberNot Available
SMILES
CC(C)CC=C
InChI Identifier
InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3
InChI KeyWSSSPWUEQFSQQG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassUnsaturated aliphatic hydrocarbons
Direct ParentUnsaturated aliphatic hydrocarbons
Alternative Parents
Substituents
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • 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
logP3.08ALOGPS
logP2.67ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity29.4 m³·mol⁻¹ChemAxon
Polarizability11.2 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]+128.84730932474
DeepCCS[M-H]-126.78230932474
DeepCCS[M-2H]-162.35830932474
DeepCCS[M+Na]+137.06930932474
AllCCS[M+H]+120.032859911
AllCCS[M+H-H2O]+115.532859911
AllCCS[M+NH4]+124.232859911
AllCCS[M+Na]+125.432859911
AllCCS[M-H]-128.732859911
AllCCS[M+Na-2H]-133.432859911
AllCCS[M+HCOO]-138.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methyl-1-penteneCC(C)CC=C586.2Standard polar33892256
4-Methyl-1-penteneCC(C)CC=C547.8Standard non polar33892256
4-Methyl-1-penteneCC(C)CC=C541.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-1-pentene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-2797a65fe6843efbb96b2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methyl-1-pentene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-pentene 10V, Positive-QTOFsplash10-000i-9000000000-38a40014f3f145240c212016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-pentene 20V, Positive-QTOFsplash10-000i-9000000000-db454bd9757241013c6a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-pentene 40V, Positive-QTOFsplash10-014l-9000000000-b5ceb781e4561018d6522016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-pentene 10V, Negative-QTOFsplash10-001i-9000000000-5dedf04651a7ec2d09a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-pentene 20V, Negative-QTOFsplash10-001i-9000000000-13ba3c6db72acbec64d12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-pentene 40V, Negative-QTOFsplash10-0159-9000000000-98c3405a5a3fbc575bad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-pentene 10V, Positive-QTOFsplash10-052r-9000000000-c73b443b0dd4df6479042021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-pentene 20V, Positive-QTOFsplash10-0006-9000000000-dc11810d76dc1b0f09002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-pentene 40V, Positive-QTOFsplash10-014l-9000000000-fd07ad34c2d640d550d12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-pentene 10V, Negative-QTOFsplash10-001i-9000000000-1fe2685b7f3004ca04a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-pentene 20V, Negative-QTOFsplash10-001i-9000000000-1fe2685b7f3004ca04a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methyl-1-pentene 40V, Negative-QTOFsplash10-0gb9-9000000000-833834c1b273e754a8712021-10-12Wishart LabView Spectrum
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 ID12201
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12724
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. 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 ]