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Showing metabocard for (E)-4-Methyl-2-heptene (HMDB0061910)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:57:08 UTC
Update Date2022-03-07 03:17:49 UTC
HMDB IDHMDB0061910
Secondary Accession Numbers
  • HMDB61910
Metabolite Identification
Common Name(E)-4-Methyl-2-heptene
Description(E)-4-Methyl-2-heptene 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 (E)-4-Methyl-2-heptene is possibly neutral.
Structure
Data?1563866246
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061910 ((E)-4-Methyl-2-heptene)


  Mrv0541 10081412352D          

 10  9  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    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
   -0.4125   -2.1434    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
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   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  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061910 ((E)-4-Methyl-2-heptene)

HMDB0061910
     RDKit          3D
(E)-4-Methyl-2-heptene
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.0850    1.4170   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    0.6207   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -0.1460   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -0.9657   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -2.4049   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -0.5935    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    0.8496   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    1.0628    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953    1.9944    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    2.1796   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    0.7892    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071    0.6719   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -0.1597    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -0.8841   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -2.6547    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -2.6080   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -3.0435   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -1.2135   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.8387    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504    1.5597    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    1.0379   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.1203   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    0.2287    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    1.9805    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 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 HMDB0061910 ((E)-4-Methyl-2-heptene)


  Mrv0541 10081412352D          

 10  9  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.8579    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
   -0.4125   -2.1434    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
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 H   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  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061910

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(C)=C(\[H])C(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16/c1-4-6-8(3)7-5-2/h4,6,8H,5,7H2,1-3H3/b6-4+

> <INCHI_KEY>
SVGLFIBXFVQUQY-GQCTYLIASA-N

> <FORMULA>
C8H16

> <MOLECULAR_WEIGHT>
112.2126

> <EXACT_MASS>
112.125200512

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.40041229754505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4-methylhept-2-ene

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
3.5008039973333336

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
39.674400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-methylhept-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061910 ((E)-4-Methyl-2-heptene)

HMDB0061910
     RDKit          3D
(E)-4-Methyl-2-heptene
 24 23  0  0  0  0  0  0  0  0999 V2000
    3.0850    1.4170   -0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847    0.6207   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268   -0.1460   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -0.9657   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948   -2.4049   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2144   -0.5935    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    0.8496   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470    1.0628    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953    1.9944    0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    2.1796   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9128    0.7892    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071    0.6719   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -0.1597    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0675   -0.8841   -1.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696   -2.6547    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4601   -2.6080   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0278   -3.0435   -0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -1.2135   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -0.8387    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504    1.5597    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    1.0379   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.1203   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2064    0.2287    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    1.9805    1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  4 14  1  0
  5 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 HMDB0061910 ((E)-4-Methyl-2-heptene)

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       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -5.335   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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -4.001   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
HETATM    7  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM   10  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6    9                                                  
CONECT    5    2    7                                                       
CONECT    6    4    8   10                                                  
CONECT    7    5    8                                                       
CONECT    8    3    6    7                                                  
CONECT    9    4                                                            
CONECT   10    6                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0061910 ((E)-4-Methyl-2-heptene)

COMPND    HMDB0061910
HETATM    1  C1  UNL     1       3.085   1.417  -0.177  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.985   0.621  -0.778  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.227  -0.146  -0.002  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.110  -0.966  -0.548  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.395  -2.405  -0.152  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.214  -0.593   0.050  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.591   0.850  -0.201  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.947   1.063   0.465  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.695   1.994   0.709  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.451   2.180  -0.886  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.913   0.789   0.205  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.807   0.672  -1.856  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.446  -0.160   1.060  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.068  -0.884  -1.640  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.170  -2.655   0.779  1.00  0.00           H  
HETATM   16  H8  UNL     1       1.460  -2.608  -0.031  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.028  -3.044  -0.982  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.994  -1.213  -0.437  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.239  -0.839   1.129  1.00  0.00           H  
HETATM   20  H12 UNL     1      -0.850   1.560   0.196  1.00  0.00           H  
HETATM   21  H13 UNL     1      -1.755   1.038  -1.281  1.00  0.00           H  
HETATM   22  H14 UNL     1      -3.770   1.120  -0.275  1.00  0.00           H  
HETATM   23  H15 UNL     1      -3.206   0.229   1.150  1.00  0.00           H  
HETATM   24  H16 UNL     1      -2.878   1.980   1.088  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3   12
CONECT    3    4   13
CONECT    4    5    6   14
CONECT    5   15   16   17
CONECT    6    7   18   19
CONECT    7    8   20   21
CONECT    8   22   23   24
END
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SMILES for HMDB0061910 ((E)-4-Methyl-2-heptene)

[H]\C(C)=C(\[H])C(C)CCC
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INCHI for HMDB0061910 ((E)-4-Methyl-2-heptene)

InChI=1S/C8H16/c1-4-6-8(3)7-5-2/h4,6,8H,5,7H2,1-3H3/b6-4+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC8H16
Average Molecular Weight112.2126
Monoisotopic Molecular Weight112.125200512
IUPAC Name(2E)-4-methylhept-2-ene
Traditional Name(2E)-4-methylhept-2-ene
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\[H])C(C)CCC
InChI Identifier
InChI=1S/C8H16/c1-4-6-8(3)7-5-2/h4,6,8H,5,7H2,1-3H3/b6-4+
InChI KeySVGLFIBXFVQUQY-GQCTYLIASA-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 locationSource
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 Solubility0.0085 g/LALOGPS
logP4.52ALOGPS
logP3.5ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity39.67 m³·mol⁻¹ChemAxon
Polarizability15.4 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]+126.63831661259
DarkChem[M-H]-121.69431661259
DeepCCS[M+H]+137.08330932474
DeepCCS[M-H]-134.72730932474
DeepCCS[M-2H]-170.16730932474
DeepCCS[M+Na]+144.58130932474
AllCCS[M+H]+127.832859911
AllCCS[M+H-H2O]+123.532859911
AllCCS[M+NH4]+131.932859911
AllCCS[M+Na]+133.132859911
AllCCS[M-H]-133.332859911
AllCCS[M+Na-2H]-136.632859911
AllCCS[M+HCOO]-140.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.81 minutes32390414
Predicted by Siyang on May 30, 202217.9597 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.14 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2221.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid660.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid252.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid456.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid357.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid733.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid666.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)124.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1484.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid544.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1364.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid535.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid462.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate569.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA535.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water36.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-4-Methyl-2-heptene[H]\C(C)=C(\[H])C(C)CCC961.9Standard polar33892256
(E)-4-Methyl-2-heptene[H]\C(C)=C(\[H])C(C)CCC766.6Standard non polar33892256
(E)-4-Methyl-2-heptene[H]\C(C)=C(\[H])C(C)CCC766.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-4-Methyl-2-heptene GC-MS (Non-derivatized) - 70eV, Positivesplash10-01r7-9100000000-4d6f6786184954e114922017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-4-Methyl-2-heptene 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 - (E)-4-Methyl-2-heptene 10V, Positive-QTOFsplash10-03di-1900000000-8b88f0cf6c5ddfe13bad2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Methyl-2-heptene 20V, Positive-QTOFsplash10-03di-3900000000-91b3bcedcba9fcf64e152017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Methyl-2-heptene 40V, Positive-QTOFsplash10-00r6-9000000000-96d95e807c6d002e83cb2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Methyl-2-heptene 10V, Negative-QTOFsplash10-03di-0900000000-d3685d5f402d6d4a1fa32017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Methyl-2-heptene 20V, Negative-QTOFsplash10-03di-1900000000-890bb4727fc47dfe17ac2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Methyl-2-heptene 40V, Negative-QTOFsplash10-03dj-9500000000-ed686d5300d86e9819cf2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Methyl-2-heptene 10V, Negative-QTOFsplash10-03di-0900000000-11928ed622f3341a1add2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Methyl-2-heptene 20V, Negative-QTOFsplash10-03di-0900000000-3b33720cb9bcfba2246d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Methyl-2-heptene 40V, Negative-QTOFsplash10-066s-9300000000-64f413b4dac6c7e2aec72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Methyl-2-heptene 10V, Positive-QTOFsplash10-00di-9000000000-b4f5409cc65b67dee43e2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Methyl-2-heptene 20V, Positive-QTOFsplash10-00kf-9000000000-ad237009d23b776918ea2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4-Methyl-2-heptene 40V, Positive-QTOFsplash10-0006-9000000000-e93c0de2599c1c2ef7c82021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 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 Compound5352648
PDB IDNot Available
ChEBI ID88854
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. Shine HJ, Zhao B, Qian DQ, Marx JN, Guzman-Jimenez IY, Thurston JH, Ould-Ely T, Whitmire KH: Adducts of phenoxathiin and thianthrene cation radicals with alkenes and cycloalkenes. J Org Chem. 2003 Nov 14;68(23):8910-7. [PubMed:14604362 ]
  2. Horner JH, Bagnol L, Newcomb M: Kinetics of radical heterolysis reactions forming alkene radical cations. J Am Chem Soc. 2004 Nov 17;126(45):14979-87. [PubMed:15535727 ]
  3. Zhao BJ, Shine HJ, Marx JN, Hofmann C, Whitmire KH: Addition of the phenoxathiin cation radical to alkenes and nonconjugated dienes. Formation of (E)- and (Z)-(10-phenoxathiiniumyl)alkenes and (E)- and (Z)-(10-phenoxathiiniumyl)dienes on basic alumina. J Org Chem. 2007 Aug 3;72(16):6154-61. Epub 2007 Jun 29. [PubMed:17602534 ]
  4. Aschmann SM, Atkinson R: Rate constants for the gas-phase reactions of OH radicals with E-7-tetradecene, 2-methyl-1-tridecene and the C(7)-C(14) 1-alkenes at 295 +/- 1 K. Phys Chem Chem Phys. 2008 Jul 28;10(28):4159-64. doi: 10.1039/b803527j. Epub 2008 Jun 2. [PubMed:18612520 ]
  5. Marvey BB: Sunflower-based feedstocks in nonfood applications: Perspectives from olefin metathesis. Int J Mol Sci. 2008 Aug;9(8):1393-406. doi: 10.3390/ijms9081393. Epub 2008 Aug 13. [PubMed:19325810 ]
  6. Elisia I, Kitts DD: Quantification of hexanal as an index of lipid oxidation in human milk and association with antioxidant components. J Clin Biochem Nutr. 2011 Nov;49(3):147-52. doi: 10.3164/jcbn.10-142. Epub 2011 Sep 3. [PubMed:22128211 ]
  7. Trefz P, Koehler H, Klepik K, Moebius P, Reinhold P, Schubert JK, Miekisch W: Volatile emissions from Mycobacterium avium subsp. paratuberculosis mirror bacterial growth and enable distinction of different strains. PLoS One. 2013 Oct 8;8(10):e76868. doi: 10.1371/journal.pone.0076868. eCollection 2013. [PubMed:24116177 ]
  8. Son S, Kim SY, Chung YK: Rhodium-Catalyzed Rearrangement Reaction of Azabicyclo[4.1.0]heptenes bearing Cyclopropyl and Aryl Groups to Arylhexahydroisoquinolines. ChemistryOpen. 2012 Aug;1(4):169-72. doi: 10.1002/open.201200022. Epub 2012 Jul 16. [PubMed:24551506 ]