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Showing metabocard for (E)-5-Undecene (HMDB0061812)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:55:04 UTC
Update Date2022-03-07 03:17:47 UTC
HMDB IDHMDB0061812
Secondary Accession Numbers
  • HMDB61812
Metabolite Identification
Common Name(E)-5-Undecene
Description(E)-5-Undecene 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)-5-Undecene is possibly neutral.
Structure
Data?1563866234
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061812 ((E)-5-Undecene)


  Mrv0541 10081412312D          

 13 12  0  0  0  0            999 V2000
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    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
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061812 ((E)-5-Undecene)

HMDB0061812
     RDKit          3D
(E)-5-Undecene
 33 32  0  0  0  0  0  0  0  0999 V2000
   -5.0186   -0.7858   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -0.0572   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.9717    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    1.6751    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    0.9962    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -0.2425    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -0.8875    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    0.0755    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725   -0.6901    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    0.1795   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954   -0.6910    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -1.5866    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7462   -0.0812   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -1.1735   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    0.5398   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   -0.7330   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.5912    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    1.7467    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    2.5302    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    2.2614   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    1.6006   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -0.8684    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -1.7542   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -1.1936    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.9048    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.4646   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -1.0957    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883   -1.5494   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    1.0393    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    0.5061   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700   -1.7628   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -0.5079    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012   -0.4225   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END
Download

3D SDF for HMDB0061812 ((E)-5-Undecene)


  Mrv0541 10081412312D          

 13 12  0  0  0  0            999 V2000
    6.9533    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    0.7145    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
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061812

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h9,11H,3-8,10H2,1-2H3/b11-9+

> <INCHI_KEY>
NGCRXXLKJAAUQQ-PKNBQFBNSA-N

> <FORMULA>
C11H22

> <MOLECULAR_WEIGHT>
154.2924

> <EXACT_MASS>
154.172150704

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
21.827004679219357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E)-undec-5-ene

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
4.9920595610000005

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
53.5298

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-undecene, (E)-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061812 ((E)-5-Undecene)

HMDB0061812
     RDKit          3D
(E)-5-Undecene
 33 32  0  0  0  0  0  0  0  0999 V2000
   -5.0186   -0.7858   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -0.0572   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4007    0.9717    0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    1.6751    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719    0.9962    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6804   -0.2425    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650   -0.8875    0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    0.0755    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0725   -0.6901    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    0.1795   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954   -0.6910    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8543   -1.5866    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7462   -0.0812   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -1.1735   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9590    0.5398   -1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938   -0.7330   -0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    0.5912    1.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2247    1.7467    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0967    2.5302    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2645    2.2614   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293    1.6006   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054   -0.8684    0.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746   -1.7542   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -1.1936    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.9048    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    0.4646   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420   -1.0957    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9883   -1.5494   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776    1.0393    0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    0.5061   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700   -1.7628   -0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9913   -0.5079    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012   -0.4225   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END
Download

PDB for HMDB0061812 ((E)-5-Undecene)

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      12.979   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.646   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.312   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.978   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.645   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       7.645  -0.206   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       6.311   3.644   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11   12                                                  
CONECT   10    8   11                                                       
CONECT   11    9   10   13                                                  
CONECT   12    9                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0061812 ((E)-5-Undecene)

COMPND    HMDB0061812
HETATM    1  C1  UNL     1      -5.019  -0.786  -0.416  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.704  -0.057  -0.711  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.401   0.972   0.326  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.137   1.675   0.095  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.872   0.996   0.163  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.680  -0.242   0.488  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.665  -0.888   0.535  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.765   0.076   0.160  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.072  -0.690   0.244  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.254   0.179  -0.113  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.495  -0.691   0.007  1.00  0.00           C  
HETATM   12  H1  UNL     1      -4.854  -1.587   0.330  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.746  -0.081  -0.002  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.400  -1.174  -1.381  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.959   0.540  -1.656  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.894  -0.733  -0.956  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.544   0.591   1.365  1.00  0.00           H  
HETATM   18  H7  UNL     1      -4.225   1.747   0.230  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.097   2.530   0.851  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.265   2.261  -0.876  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.029   1.601  -0.090  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.505  -0.868   0.773  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.675  -1.754  -0.138  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.835  -1.194   1.588  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.829   0.905   0.886  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.677   0.465  -0.859  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.142  -1.096   1.259  1.00  0.00           H  
HETATM   28  H17 UNL     1       2.988  -1.549  -0.448  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.278   1.039   0.589  1.00  0.00           H  
HETATM   30  H19 UNL     1       4.133   0.506  -1.172  1.00  0.00           H  
HETATM   31  H20 UNL     1       5.270  -1.763  -0.068  1.00  0.00           H  
HETATM   32  H21 UNL     1       5.991  -0.508   0.994  1.00  0.00           H  
HETATM   33  H22 UNL     1       6.201  -0.423  -0.823  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6    6   21
CONECT    6    7   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   29   30
CONECT   11   31   32   33
END
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SMILES for HMDB0061812 ((E)-5-Undecene)

[H]\C(CCCC)=C(\[H])CCCCC
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INCHI for HMDB0061812 ((E)-5-Undecene)

InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h9,11H,3-8,10H2,1-2H3/b11-9+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H22
Average Molecular Weight154.2924
Monoisotopic Molecular Weight154.172150704
IUPAC Name(5E)-undec-5-ene
Traditional Name5-undecene, (E)-
CAS Registry NumberNot Available
SMILES
[H]\C(CCCC)=C(\[H])CCCCC
InChI Identifier
InChI=1S/C11H22/c1-3-5-7-9-11-10-8-6-4-2/h9,11H,3-8,10H2,1-2H3/b11-9+
InChI KeyNGCRXXLKJAAUQQ-PKNBQFBNSA-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 Solubility0.00091 g/LALOGPS
logP5.9ALOGPS
logP4.99ChemAxon
logS-5.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.53 m³·mol⁻¹ChemAxon
Polarizability21.83 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]+140.88631661259
DarkChem[M-H]-138.62831661259
DeepCCS[M+H]+143.69630932474
DeepCCS[M-H]-141.29930932474
DeepCCS[M-2H]-175.97130932474
DeepCCS[M+Na]+150.23630932474
AllCCS[M+H]+142.932859911
AllCCS[M+H-H2O]+138.932859911
AllCCS[M+NH4]+146.732859911
AllCCS[M+Na]+147.732859911
AllCCS[M-H]-147.332859911
AllCCS[M+Na-2H]-149.432859911
AllCCS[M+HCOO]-151.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E)-5-Undecene[H]\C(CCCC)=C(\[H])CCCCC1223.4Standard polar33892256
(E)-5-Undecene[H]\C(CCCC)=C(\[H])CCCCC1091.9Standard non polar33892256
(E)-5-Undecene[H]\C(CCCC)=C(\[H])CCCCC1071.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E)-5-Undecene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9200000000-8c356dc2f113f72f43422017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-5-Undecene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E)-5-Undecene 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)-5-Undecene 10V, Positive-QTOFsplash10-0a4i-0900000000-3efbb29dbbef47c103e92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-5-Undecene 20V, Positive-QTOFsplash10-0a4i-6900000000-74132e693757de6bff252017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-5-Undecene 40V, Positive-QTOFsplash10-052f-9000000000-179578ebdab5d5a99ea12017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-5-Undecene 10V, Negative-QTOFsplash10-0udi-0900000000-8aac44a9281f3f2dafec2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-5-Undecene 20V, Negative-QTOFsplash10-0udi-0900000000-2d3080b79a9a49e746082017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-5-Undecene 40V, Negative-QTOFsplash10-0uxr-9600000000-77f89aac3f22c492fd0f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-5-Undecene 10V, Positive-QTOFsplash10-0a4i-9100000000-07c8f26b5ad7b5b2a5a42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-5-Undecene 20V, Positive-QTOFsplash10-0aou-9000000000-eed0f08972cb92d407092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-5-Undecene 40V, Positive-QTOFsplash10-052f-9000000000-7a4b6cfa34a938724fe72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-5-Undecene 10V, Negative-QTOFsplash10-0udi-0900000000-5766424e71cc1e7e2a0a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-5-Undecene 20V, Negative-QTOFsplash10-0udi-0900000000-5eb53b685a2f26bd5dd42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E)-5-Undecene 40V, Negative-QTOFsplash10-0uxr-9400000000-036785e5c433bf3d9a872021-09-23Wishart 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 Compound5364447
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. Sun YL, Huang LQ, Pelosi P, Wang CZ: Expression in antennae and reproductive organs suggests a dual role of an odorant-binding protein in two sibling Helicoverpa species. PLoS One. 2012;7(1):e30040. doi: 10.1371/journal.pone.0030040. Epub 2012 Jan 23. [PubMed:22291900 ]
  2. Schulz S, Dickschat JS, Kunze B, Wagner-Dobler I, Diestel R, Sasse F: Biological activity of volatiles from marine and terrestrial bacteria. Mar Drugs. 2010 Dec 22;8(12):2976-87. doi: 10.3390/md8122976. [PubMed:21339960 ]
  3. Wilson AD, Baietto M: Advances in electronic-nose technologies developed for biomedical applications. Sensors (Basel). 2011;11(1):1105-76. doi: 10.3390/s110101105. Epub 2011 Jan 19. [PubMed:22346620 ]
  4. Filipiak W, Sponring A, Baur MM, Filipiak A, Ager C, Wiesenhofer H, Nagl M, Troppmair J, Amann A: Molecular analysis of volatile metabolites released specifically by Staphylococcus aureus and Pseudomonas aeruginosa. BMC Microbiol. 2012 Jun 20;12:113. doi: 10.1186/1471-2180-12-113. [PubMed:22716902 ]
  5. Zhang DH, Shi M: Highly Stereoselective Synthesis of Polycyclic Indoles through Rearrangement/[4+2] Cycloaddition under Sequential Catalysis. ChemistryOpen. 2012 Oct;1(5):215-20. doi: 10.1002/open.201200028. Epub 2012 Sep 11. [PubMed:24551511 ]