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Showing metabocard for (E)-4,4-Dimethyl-2-pentene (HMDB0061894)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:47 UTC
Update Date2022-03-07 03:17:49 UTC
HMDB IDHMDB0061894
Secondary Accession Numbers
  • HMDB61894
Metabolite Identification
Common Name(E)-4,4-Dimethyl-2-pentene
Description(E)-4,4-Dimethyl-2-pentene 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)-4,4-Dimethyl-2-pentene is possibly neutral.
Structure
Data?1563866244
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061894 ((E)-4,4-Dimethyl-2-pentene)


  Mrv0541 10081412342D          

  9  8  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
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    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
   -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
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for HMDB0061894 ((E)-4,4-Dimethyl-2-pentene)

HMDB0061894
     RDKit          3D
(E)-4,4-Dimethyl-2-pentene
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.9958    0.1280    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.3149   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    0.3742    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162    0.0173   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    0.7997   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -1.4712   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    0.4502    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    0.5992   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   -0.6852    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.9132    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -1.2018   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    1.2571    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    1.7766   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.2710   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    0.9119   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -1.8981   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -1.6573   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -1.9603    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    1.5529    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    0.0410    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    0.0966    2.0593 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
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 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
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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3D SDF for HMDB0061894 ((E)-4,4-Dimethyl-2-pentene)


  Mrv0541 10081412342D          

  9  8  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
   -0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.1270    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
   -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
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061894

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14/c1-5-6-7(2,3)4/h5-6H,1-4H3/b6-5+

> <INCHI_KEY>
BIDIHFPLDRSAMB-AATRIKPKSA-N

> <FORMULA>
C7H14

> <MOLECULAR_WEIGHT>
98.1861

> <EXACT_MASS>
98.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.200292346351041

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-4,4-dimethylpent-2-ene

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
2.9117137873333334

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
34.947500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4-dimethyl-2-pentene (trans)

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061894 ((E)-4,4-Dimethyl-2-pentene)

HMDB0061894
     RDKit          3D
(E)-4,4-Dimethyl-2-pentene
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.9958    0.1280    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.3149   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    0.3742    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162    0.0173   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2509    0.7997   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -1.4712   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689    0.4502    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    0.5992   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   -0.6852    0.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.9132    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4847   -1.2018   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7696    1.2571    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7058    1.7766   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.2710   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439    0.9119   -1.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -1.8981   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -1.6573   -0.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -1.9603    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303    1.5529    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6861    0.0410    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377    0.0966    2.0593 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
  4  7  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 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
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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PDB for HMDB0061894 ((E)-4,4-Dimethyl-2-pentene)

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      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564  -2.104   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
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  H   UNK     0       2.310  -1.334   0.000  0.00  0.00           H+0
HETATM    9  H   UNK     0      -0.770   1.334   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    7                                                            
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5    1    6    8                                                  
CONECT    6    5    7    9                                                  
CONECT    7    2    3    4    6                                             
CONECT    8    5                                                            
CONECT    9    6                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0061894 ((E)-4,4-Dimethyl-2-pentene)

COMPND    HMDB0061894
HETATM    1  C1  UNL     1       2.996   0.128   0.216  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.636  -0.315  -0.143  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.579   0.374   0.269  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.816   0.017  -0.035  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.251   0.800  -1.244  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.006  -1.471  -0.221  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.669   0.450   1.140  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.463   0.599  -0.678  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.631  -0.685   0.609  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.968   0.913   0.996  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.485  -1.202  -0.745  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.770   1.257   0.870  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.706   1.777  -1.212  1.00  0.00           H  
HETATM   14  H7  UNL     1      -0.908   0.271  -2.145  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.344   0.912  -1.192  1.00  0.00           H  
HETATM   16  H9  UNL     1      -0.412  -1.898  -1.028  1.00  0.00           H  
HETATM   17  H10 UNL     1      -2.074  -1.657  -0.440  1.00  0.00           H  
HETATM   18  H11 UNL     1      -0.789  -1.960   0.754  1.00  0.00           H  
HETATM   19  H12 UNL     1      -1.730   1.553   1.109  1.00  0.00           H  
HETATM   20  H13 UNL     1      -2.686   0.041   1.060  1.00  0.00           H  
HETATM   21  H14 UNL     1      -1.138   0.097   2.059  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    3   11
CONECT    3    4   12
CONECT    4    5    6    7
CONECT    5   13   14   15
CONECT    6   16   17   18
CONECT    7   19   20   21
END
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SMILES for HMDB0061894 ((E)-4,4-Dimethyl-2-pentene)

[H]\C(C)=C(\[H])C(C)(C)C
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INCHI for HMDB0061894 ((E)-4,4-Dimethyl-2-pentene)

InChI=1S/C7H14/c1-5-6-7(2,3)4/h5-6H,1-4H3/b6-5+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC7H14
Average Molecular Weight98.1861
Monoisotopic Molecular Weight98.109550448
IUPAC Name(2E)-4,4-dimethylpent-2-ene
Traditional Name4,4-dimethyl-2-pentene (trans)
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\[H])C(C)(C)C
InChI Identifier
InChI=1S/C7H14/c1-5-6-7(2,3)4/h5-6H,1-4H3/b6-5+
InChI KeyBIDIHFPLDRSAMB-AATRIKPKSA-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
Not AvailableNot 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 Solubility0.056 g/LALOGPS
logP3.99ALOGPS
logP2.91ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.95 m³·mol⁻¹ChemAxon
Polarizability13.2 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
DarkChem[M+H]+123.59431661259
DarkChem[M-H]-118.22531661259
DeepCCS[M+H]+136.30530932474
DeepCCS[M-H]-133.98630932474
DeepCCS[M-2H]-169.30530932474
DeepCCS[M+Na]+143.75130932474
AllCCS[M+H]+119.832859911
AllCCS[M+H-H2O]+115.432859911
AllCCS[M+NH4]+123.932859911
AllCCS[M+Na]+125.132859911
AllCCS[M-H]-123.632859911
AllCCS[M+Na-2H]-127.632859911
AllCCS[M+HCOO]-131.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-4,4-Dimethyl-2-pentene[H]\C(C)=C(\[H])C(C)(C)C1023.3Standard polar33892256
(E)-4,4-Dimethyl-2-pentene[H]\C(C)=C(\[H])C(C)(C)C620.5Standard non polar33892256
(E)-4,4-Dimethyl-2-pentene[H]\C(C)=C(\[H])C(C)(C)C626.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-4,4-Dimethyl-2-pentene GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9000000000-d8f63ca6ef7ba84a3fd52017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-4,4-Dimethyl-2-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 - (E)-4,4-Dimethyl-2-pentene 10V, Positive-QTOFsplash10-0002-9000000000-21baea463fe138c8952e2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,4-Dimethyl-2-pentene 20V, Positive-QTOFsplash10-0002-9000000000-aa032c77ba8a70f9c27f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,4-Dimethyl-2-pentene 40V, Positive-QTOFsplash10-00l6-9000000000-1badcfcba4d0589a29e22017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,4-Dimethyl-2-pentene 10V, Negative-QTOFsplash10-0002-9000000000-7e9376d8e2feb03e452a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,4-Dimethyl-2-pentene 20V, Negative-QTOFsplash10-0002-9000000000-b4763255df180132996c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,4-Dimethyl-2-pentene 40V, Negative-QTOFsplash10-000t-9000000000-85a3991ef3f2ee1bbfad2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,4-Dimethyl-2-pentene 10V, Negative-QTOFsplash10-0002-9000000000-ab2d4bc3d9a1e9fe228e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,4-Dimethyl-2-pentene 20V, Negative-QTOFsplash10-0002-9000000000-ab2d4bc3d9a1e9fe228e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,4-Dimethyl-2-pentene 40V, Negative-QTOFsplash10-0002-9000000000-243c0ebfffd46bde9c5a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,4-Dimethyl-2-pentene 10V, Positive-QTOFsplash10-0a4i-9000000000-1391b1ef6343a83fb9a22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,4-Dimethyl-2-pentene 20V, Positive-QTOFsplash10-0a4i-9000000000-2dd1e501713f057905b42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-4,4-Dimethyl-2-pentene 40V, Positive-QTOFsplash10-052f-9000000000-c6b484a88b45bc2049482021-09-23Wishart 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 Compound5326158
PDB IDNot Available
ChEBI ID88409
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. Kazuo Izumi, Hiromichi Oshio, 'Composition for regulating plant growth.' U.S. Patent US4755214, issued November, 1980. [Link]