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Showing metabocard for 3-Methyleneheptane (HMDB0061907)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:57:05 UTC
Update Date2022-03-07 03:17:49 UTC
HMDB IDHMDB0061907
Secondary Accession Numbers
  • HMDB61907
Metabolite Identification
Common Name3-Methyleneheptane
Description3-Methyleneheptane belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. 3-Methyleneheptane is possibly neutral.
Structure
Data?1563866245
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061907 (3-Methyleneheptane)


  Mrv0541 10081412352D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    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
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0061907 (3-Methyleneheptane)

HMDB0061907
     RDKit          3D
3-Methyleneheptane
 24 23  0  0  0  0  0  0  0  0999 V2000
   -1.6744   -1.2880    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.4237   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    0.9921   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    1.2245    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -0.8360   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -0.1463   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762   -0.4599    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    0.2343    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -1.0156    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -2.3605    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    1.6982   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    1.2305   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    1.0506    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    2.2877    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.6144    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -1.9311   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -0.6373   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175   -0.6465   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.9188   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.5734    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -0.1339    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845    0.1507    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444   -0.2473   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    1.2977    0.1140 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
Download

3D SDF for HMDB0061907 (3-Methyleneheptane)


  Mrv0541 10081412352D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.5230    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
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061907

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC(=C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h3-7H2,1-2H3

> <INCHI_KEY>
XTVRLCUJHGUXCP-UHFFFAOYSA-N

> <FORMULA>
C8H16

> <MOLECULAR_WEIGHT>
112.2126

> <EXACT_MASS>
112.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.272728456806869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylideneheptane

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.5150798429999996

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.3353

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethyl-1-hexene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061907 (3-Methyleneheptane)

HMDB0061907
     RDKit          3D
3-Methyleneheptane
 24 23  0  0  0  0  0  0  0  0999 V2000
   -1.6744   -1.2880    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.4237   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340    0.9921   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843    1.2245    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1145   -0.8360   -1.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -0.1463   -1.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762   -0.4599    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    0.2343    0.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -1.0156    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169   -2.3605    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6874    1.6982   -0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    1.2305   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    1.0506    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    2.2877    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695    0.6144    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951   -1.9311   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4836   -0.6373   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9175   -0.6465   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    0.9188   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.5734    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -0.1339    1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845    0.1507    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8444   -0.2473   -0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    1.2977    0.1140 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
Download

PDB for HMDB0061907 (3-Methyleneheptane)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.851   0.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.851  -0.564   0.000  0.00  0.00           C+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    8                                                       
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    5    7                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0061907 (3-Methyleneheptane)

COMPND    HMDB0061907
HETATM    1  C1  UNL     1      -1.674  -1.288   0.463  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.118  -0.424  -0.358  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.534   0.992  -0.274  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.584   1.225   0.797  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.115  -0.836  -1.333  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.225  -0.146  -1.159  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.776  -0.460   0.221  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.095   0.234   0.359  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.426  -1.016   1.203  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.417  -2.361   0.462  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.687   1.698  -0.179  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.040   1.230  -1.250  1.00  0.00           H  
HETATM   13  H5  UNL     1      -2.204   1.051   1.805  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.905   2.288   0.705  1.00  0.00           H  
HETATM   15  H7  UNL     1      -3.470   0.614   0.557  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.095  -1.931  -1.296  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.484  -0.637  -2.360  1.00  0.00           H  
HETATM   18  H10 UNL     1       1.918  -0.647  -1.882  1.00  0.00           H  
HETATM   19  H11 UNL     1       1.201   0.919  -1.382  1.00  0.00           H  
HETATM   20  H12 UNL     1       1.934  -1.573   0.235  1.00  0.00           H  
HETATM   21  H13 UNL     1       1.085  -0.134   1.025  1.00  0.00           H  
HETATM   22  H14 UNL     1       3.485   0.151   1.398  1.00  0.00           H  
HETATM   23  H15 UNL     1       3.844  -0.247  -0.299  1.00  0.00           H  
HETATM   24  H16 UNL     1       3.001   1.298   0.114  1.00  0.00           H  
CONECT    1    2    2    9   10
CONECT    2    3    5
CONECT    3    4   11   12
CONECT    4   13   14   15
CONECT    5    6   16   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8   22   23   24
END
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SMILES for HMDB0061907 (3-Methyleneheptane)

CCCCC(=C)CC
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INCHI for HMDB0061907 (3-Methyleneheptane)

InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h3-7H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H16
Average Molecular Weight112.2126
Monoisotopic Molecular Weight112.125200512
IUPAC Name3-methylideneheptane
Traditional Name2-ethyl-1-hexene
CAS Registry NumberNot Available
SMILES
CCCCC(=C)CC
InChI Identifier
InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h3-7H2,1-2H3
InChI KeyXTVRLCUJHGUXCP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • 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
Water Solubility0.11 g/LALOGPS
logP4.61ALOGPS
logP3.52ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity38.34 m³·mol⁻¹ChemAxon
Polarizability15.27 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
DarkChem[M+H]+124.58331661259
DarkChem[M-H]-121.61931661259
DeepCCS[M+H]+132.50730932474
DeepCCS[M-H]-130.5730932474
DeepCCS[M-2H]-166.36730932474
DeepCCS[M+Na]+140.95130932474
AllCCS[M+H]+129.832859911
AllCCS[M+H-H2O]+125.532859911
AllCCS[M+NH4]+133.832859911
AllCCS[M+Na]+135.032859911
AllCCS[M-H]-134.232859911
AllCCS[M+Na-2H]-137.632859911
AllCCS[M+HCOO]-141.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-MethyleneheptaneCCCCC(=C)CC868.5Standard polar33892256
3-MethyleneheptaneCCCCC(=C)CC797.7Standard non polar33892256
3-MethyleneheptaneCCCCC(=C)CC776.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyleneheptane GC-MS (Non-derivatized) - 70eV, Positivesplash10-05po-9000000000-5c84d913cfd610dc664d2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Methyleneheptane 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 - 3-Methyleneheptane 10V, Positive-QTOFsplash10-03di-1900000000-9b896b4011e4a5f743a42017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyleneheptane 20V, Positive-QTOFsplash10-03di-7900000000-6849a01778a29a60306c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyleneheptane 40V, Positive-QTOFsplash10-052f-9000000000-2f8db18c09766fa8fb102017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyleneheptane 10V, Negative-QTOFsplash10-03di-0900000000-f6a60fb1ae6d43974d462017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyleneheptane 20V, Negative-QTOFsplash10-03di-0900000000-1ef5bf23f33855373ad62017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyleneheptane 40V, Negative-QTOFsplash10-0292-9100000000-5ea568c51aae83959d732017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyleneheptane 10V, Positive-QTOFsplash10-0a4i-9100000000-bc537f70e2cf599d17612021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyleneheptane 20V, Positive-QTOFsplash10-0a4l-9000000000-fc7c2d6cdb447e908b342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyleneheptane 40V, Positive-QTOFsplash10-0a4l-9000000000-797632a89fbdb688d5e32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyleneheptane 10V, Negative-QTOFsplash10-03di-0900000000-11928ed622f3341a1add2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyleneheptane 20V, Negative-QTOFsplash10-03di-0900000000-51ab8af4bb67412b52342021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methyleneheptane 40V, Negative-QTOFsplash10-0ldi-9200000000-d8043683977dea9d7a452021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15404
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. Hodgson DM, Stent MA, Stefane B, Wilson FX: Enantioselective alkylative double ring-opening of epoxides derived from cyclic allylic ethers: synthesis of enantioenriched unsaturated diols. Org Biomol Chem. 2003 Apr 7;1(7):1139-50. [PubMed:12926388 ]