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Showing metabocard for (E)-Hept-3-ene (HMDB0061893)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:45 UTC
Update Date2022-03-07 03:17:49 UTC
HMDB IDHMDB0061893
Secondary Accession Numbers
  • HMDB61893
Metabolite Identification
Common Name(E)-Hept-3-ene
Description(E)-Hept-3-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 (E)-Hept-3-ene is possibly neutral.
Structure
Data?1563866243
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061893 ((E)-Hept-3-ene)


  Mrv1652306262020002D          

  7  6  0  0  0  0            999 V2000
   -2.3547    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  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
M  END
Download

3D MOL for HMDB0061893 ((E)-Hept-3-ene)

HMDB0061893
     RDKit          3D
(E)-Hept-3-ene
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.9823    0.5585   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -0.8364    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -1.0861    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -0.1112   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -0.2833   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.6091    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.4176    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.2701    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    0.9652   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114    0.5661   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253   -1.0692    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -1.5412   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -2.0808    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    0.8663   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    0.0040   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -1.3160   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    1.6723    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    0.3433    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    1.2398    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    0.3330   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.5213    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  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
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
Download

3D SDF for HMDB0061893 ((E)-Hept-3-ene)


  Mrv1652306262020002D          

  7  6  0  0  0  0            999 V2000
   -2.3547    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9257    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5031    0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  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
M  END
> <DATABASE_ID>
HMDB0061893

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC\C=C\CC

> <INCHI_IDENTIFIER>
InChI=1S/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+

> <INCHI_KEY>
WZHKDGJSXCTSCK-FNORWQNLSA-N

> <FORMULA>
C7H14

> <MOLECULAR_WEIGHT>
98.1861

> <EXACT_MASS>
98.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.559959125263987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-hept-3-ene

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.2137849009999995

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.1258

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-heptene (cis)

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061893 ((E)-Hept-3-ene)

HMDB0061893
     RDKit          3D
(E)-Hept-3-ene
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.9823    0.5585   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552   -0.8364    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1198   -1.0861    0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -0.1112   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1630   -0.2833   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    0.6091    0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.4176    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.2701    0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6829    0.9652   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114    0.5661   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253   -1.0692    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748   -1.5412   -0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313   -2.0808    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282    0.8663   -0.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    0.0040   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -1.3160   -0.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    1.6723    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6235    0.3433    1.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    1.2398    0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    0.3330   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -0.5213    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  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
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
Download

PDB for HMDB0061893 ((E)-Hept-3-ene)

HEADER    PROTEIN                                 26-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JUN-20         0                                  
HETATM    1  C   UNK     0      -4.395   1.416   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.729   0.646   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.062   0.646   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.728   1.416   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.394   0.646   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.939   1.416   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.273   0.646   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
Download

3D PDB for HMDB0061893 ((E)-Hept-3-ene)

COMPND    HMDB0061893
HETATM    1  C1  UNL     1      -2.982   0.559  -0.039  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.555  -0.836   0.231  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.120  -1.086   0.087  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.304  -0.111  -0.259  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.163  -0.283  -0.425  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.917   0.609   0.515  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.400   0.418   0.329  1.00  0.00           C  
HETATM    8  H1  UNL     1      -2.700   1.270   0.770  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.683   0.965  -1.005  1.00  0.00           H  
HETATM   10  H3  UNL     1      -4.111   0.566  -0.036  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.825  -1.069   1.300  1.00  0.00           H  
HETATM   12  H5  UNL     1      -3.175  -1.541  -0.372  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.731  -2.081   0.268  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.728   0.866  -0.431  1.00  0.00           H  
HETATM   15  H8  UNL     1       1.399   0.004  -1.484  1.00  0.00           H  
HETATM   16  H9  UNL     1       1.486  -1.316  -0.294  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.613   1.672   0.370  1.00  0.00           H  
HETATM   18  H11 UNL     1       1.623   0.343   1.552  1.00  0.00           H  
HETATM   19  H12 UNL     1       3.976   1.240   0.811  1.00  0.00           H  
HETATM   20  H13 UNL     1       3.632   0.333  -0.749  1.00  0.00           H  
HETATM   21  H14 UNL     1       3.706  -0.521   0.840  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    4   13
CONECT    4    5   14
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7   19   20   21
END
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SMILES for HMDB0061893 ((E)-Hept-3-ene)

CCC\C=C\CC
Download

INCHI for HMDB0061893 ((E)-Hept-3-ene)

InChI=1S/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H14
Average Molecular Weight98.1861
Monoisotopic Molecular Weight98.109550448
IUPAC Name(3E)-hept-3-ene
Traditional Name3-heptene (cis)
CAS Registry NumberNot Available
SMILES
[H]\C(CC)=C(\[H])CCC
InChI Identifier
InChI=1S/C7H14/c1-3-5-7-6-4-2/h5,7H,3-4,6H2,1-2H3/b7-5+
InChI KeyWZHKDGJSXCTSCK-FNORWQNLSA-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
Water Solubility0.021 g/LALOGPS
logP3.88ALOGPS
logP3.21ChemAxon
logS-3.7ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.13 m³·mol⁻¹ChemAxon
Polarizability13.56 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]+122.42331661259
DarkChem[M-H]-118.14731661259
DeepCCS[M+H]+127.21130932474
DeepCCS[M-H]-124.94430932474
DeepCCS[M-2H]-160.92130932474
DeepCCS[M+Na]+135.43230932474
AllCCS[M+H]+125.332859911
AllCCS[M+H-H2O]+120.832859911
AllCCS[M+NH4]+129.432859911
AllCCS[M+Na]+130.632859911
AllCCS[M-H]-133.432859911
AllCCS[M+Na-2H]-137.332859911
AllCCS[M+HCOO]-141.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-Hept-3-ene[H]\C(CC)=C(\[H])CCC853.8Standard polar33892256
(E)-Hept-3-ene[H]\C(CC)=C(\[H])CCC690.6Standard non polar33892256
(E)-Hept-3-ene[H]\C(CC)=C(\[H])CCC697.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-Hept-3-ene GC-MS (Non-derivatized) - 70eV, Positivesplash10-05mn-9000000000-28b0a549a228a9130ca42017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-Hept-3-ene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-Hept-3-ene 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)-Hept-3-ene 10V, Positive-QTOFsplash10-0002-9000000000-98b1d9b8057df92ccb792017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Hept-3-ene 20V, Positive-QTOFsplash10-0002-9000000000-f031c12d142f4455beed2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Hept-3-ene 40V, Positive-QTOFsplash10-052f-9000000000-49a1d840275847b1467c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Hept-3-ene 10V, Negative-QTOFsplash10-0002-9000000000-0d0d0c04137b9becc9992017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Hept-3-ene 20V, Negative-QTOFsplash10-0002-9000000000-9996c2522cc73f373aae2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Hept-3-ene 40V, Negative-QTOFsplash10-0002-9000000000-2e58e33b5e9d4ef4a1e52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Hept-3-ene 10V, Positive-QTOFsplash10-0aov-9000000000-2eb56275a4f7be6da8e42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Hept-3-ene 20V, Positive-QTOFsplash10-0a4i-9000000000-0f3b475565a8050f5c472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Hept-3-ene 40V, Positive-QTOFsplash10-0a4l-9000000000-fc08a9f7c71b724be6fa2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Hept-3-ene 10V, Negative-QTOFsplash10-0002-9000000000-ab2d4bc3d9a1e9fe228e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Hept-3-ene 20V, Negative-QTOFsplash10-0002-9000000000-8cb4761da9492bcfc5262021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-Hept-3-ene 40V, Negative-QTOFsplash10-014i-9000000000-f06163449bf334a4031a2021-09-23Wishart 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 Compound5357259
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. Roush WR, Hagadorn SM: Synthesis of mycarose and epi-axenose from non-carbohydrate precursors. Carbohydr Res. 1985 Feb 28;136:187-93. [PubMed:4005889 ]
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