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Showing metabocard for (Z)-1,5-Undecadiene (HMDB0041218)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:53:02 UTC
Update Date2022-03-07 02:56:55 UTC
HMDB IDHMDB0041218
Secondary Accession Numbers
  • HMDB41218
Metabolite Identification
Common Name(Z)-1,5-Undecadiene
Description(Z)-1,5-Undecadiene belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds (Z)-1,5-Undecadiene has been detected, but not quantified in, several different foods, such as black tea, green tea, herbal tea, red tea, and teas (Camellia sinensis). This could make (Z)-1,5-undecadiene a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (Z)-1,5-Undecadiene.
Structure
Data?1563863638
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041218 ((Z)-1,5-Undecadiene)


  Mrv0541 05061312292D          

 11 10  0  0  0  0            999 V2000
    5.5243   -1.7605    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
    4.8099   -1.3480    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
    4.8099   -0.5230    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
    4.0954   -0.1105    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
  3  1  2  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
M  END
Download

3D MOL for HMDB0041218 ((Z)-1,5-Undecadiene)

HMDB0041218
     RDKit          3D
(Z)-1,5-Undecadiene
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.6927    1.0967   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -0.1157   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.7767    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.1471    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -0.5450    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -0.9015    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.6096   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    0.2570   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -0.2173   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247    0.7834   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407    0.3137    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997    1.6863   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    1.5099   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -0.6784   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -1.7135   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -1.0320    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.0305    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422    0.4364   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -0.8010    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -1.4153    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -0.2930   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -1.6194   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    1.2580   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    0.4413   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -1.1924   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -0.2489    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    1.7746   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    0.8677   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734    0.8895   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238    0.4639    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -0.7963    0.0042 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
  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
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
Download

3D SDF for HMDB0041218 ((Z)-1,5-Undecadiene)


  Mrv0541 05061312292D          

 11 10  0  0  0  0            999 V2000
    5.5243   -1.7605    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
    4.8099   -1.3480    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
    4.8099   -0.5230    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
    4.0954   -0.1105    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
  3  1  2  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
M  END
> <DATABASE_ID>
HMDB0041218

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/CCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3,9,11H,1,4-8,10H2,2H3/b11-9-

> <INCHI_KEY>
RVJZHJPKLYEVOX-LUAWRHEFSA-N

> <FORMULA>
C11H20

> <MOLECULAR_WEIGHT>
152.2765

> <EXACT_MASS>
152.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.41541065230381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5Z)-undeca-1,5-diene

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
4.688071574666665

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
53.5739

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-undeca-1,5-diene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0041218 ((Z)-1,5-Undecadiene)

HMDB0041218
     RDKit          3D
(Z)-1,5-Undecadiene
 31 30  0  0  0  0  0  0  0  0999 V2000
    4.6927    1.0967   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7722   -0.1157   -0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -0.7767    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    0.1471    0.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -0.5450    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -0.9015    0.7299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598   -0.6096   -0.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4507    0.2570   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -0.2173   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247    0.7834   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1407    0.3137    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7997    1.6863   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283    1.5099   -1.4772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -0.6784   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4273   -1.7135   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -1.0320    1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.0305    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422    0.4364   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -0.8010    2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4174   -1.4153    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -0.2930   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492   -1.6194   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    1.2580   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6206    0.4413   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -1.1924   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -0.2489    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6052    1.7746   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129    0.8677   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9734    0.8895   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1238    0.4639    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2536   -0.7963    0.0042 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
  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
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 10 28  1  0
 11 29  1  0
 11 30  1  0
 11 31  1  0
M  END
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PDB for HMDB0041218 ((Z)-1,5-Undecadiene)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.312  -3.286   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       8.978  -2.516   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       8.978  -0.976   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       7.645  -0.206   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
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                                                       
CONECT   10    8   11                                                       
CONECT   11    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0041218 ((Z)-1,5-Undecadiene)

COMPND    HMDB0041218
HETATM    1  C1  UNL     1       4.693   1.097  -0.948  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.772  -0.116  -0.438  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.660  -0.777   0.315  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.435   0.147   0.367  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.393  -0.545   1.122  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.183  -0.901   0.730  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.260  -0.610  -0.615  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.451   0.257  -0.781  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.718  -0.217  -0.180  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.825   0.783  -0.443  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.141   0.314   0.168  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.800   1.686  -0.845  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.528   1.510  -1.477  1.00  0.00           H  
HETATM   14  H3  UNL     1       5.713  -0.678  -0.573  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.427  -1.713  -0.205  1.00  0.00           H  
HETATM   16  H5  UNL     1       3.997  -1.032   1.332  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.750   1.031   1.008  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.242   0.436  -0.650  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.674  -0.801   2.174  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.417  -1.415   1.493  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.576  -0.293  -1.247  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.549  -1.619  -1.066  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.216   1.258  -0.352  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.621   0.441  -1.864  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.072  -1.192  -0.482  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.607  -0.249   0.944  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.605   1.775  -0.009  1.00  0.00           H  
HETATM   28  H17 UNL     1      -4.013   0.868  -1.537  1.00  0.00           H  
HETATM   29  H18 UNL     1      -5.973   0.890  -0.231  1.00  0.00           H  
HETATM   30  H19 UNL     1      -5.124   0.464   1.273  1.00  0.00           H  
HETATM   31  H20 UNL     1      -5.254  -0.796   0.004  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   10   25   26
CONECT   10   11   27   28
CONECT   11   29   30   31
END
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SMILES for HMDB0041218 ((Z)-1,5-Undecadiene)

CCCCC\C=C/CCC=C
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INCHI for HMDB0041218 ((Z)-1,5-Undecadiene)

InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3,9,11H,1,4-8,10H2,2H3/b11-9-
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC11H20
Average Molecular Weight152.2765
Monoisotopic Molecular Weight152.15650064
IUPAC Name(5Z)-undeca-1,5-diene
Traditional Name(5Z)-undeca-1,5-diene
CAS Registry Number106051-44-9
SMILES
CCCCC\C=C/CCC=C
InChI Identifier
InChI=1S/C11H20/c1-3-5-7-9-11-10-8-6-4-2/h3,9,11H,1,4-8,10H2,2H3/b11-9-
InChI KeyRVJZHJPKLYEVOX-LUAWRHEFSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassOlefins
Direct ParentAlkadienes
Alternative Parents
Substituents
  • Alkadiene
  • Unsaturated aliphatic hydrocarbon
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.53 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0014 g/LALOGPS
logP5.61ALOGPS
logP4.69ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity53.57 m³·mol⁻¹ChemAxon
Polarizability20.42 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]+141.62831661259
DarkChem[M-H]-138.97131661259
DeepCCS[M+H]+145.92730932474
DeepCCS[M-H]-143.45430932474
DeepCCS[M-2H]-180.09330932474
DeepCCS[M+Na]+155.2830932474
AllCCS[M+H]+141.232859911
AllCCS[M+H-H2O]+137.132859911
AllCCS[M+NH4]+144.932859911
AllCCS[M+Na]+146.032859911
AllCCS[M-H]-143.832859911
AllCCS[M+Na-2H]-145.932859911
AllCCS[M+HCOO]-148.132859911

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. 8.35 minutes32390414
Predicted by Siyang on May 30, 202220.5022 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.76 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2488.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid688.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid268.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid506.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid478.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid879.4 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 Acid784.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)124.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1867.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid617.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1639.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid675.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid503.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate653.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA615.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(Z)-1,5-UndecadieneCCCCC\C=C/CCC=C1203.6Standard polar33892256
(Z)-1,5-UndecadieneCCCCC\C=C/CCC=C1063.5Standard non polar33892256
(Z)-1,5-UndecadieneCCCCC\C=C/CCC=C1058.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-1,5-Undecadiene GC-MS (Non-derivatized) - 70eV, Positivesplash10-056v-9100000000-5fa6108ff040e08a2f4f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (Z)-1,5-Undecadiene 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 - (Z)-1,5-Undecadiene 10V, Positive-QTOFsplash10-0udi-0900000000-49a308e3430bee7ff4632017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Undecadiene 20V, Positive-QTOFsplash10-0udi-5900000000-d1d4952ef35ed122fd332017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Undecadiene 40V, Positive-QTOFsplash10-052f-9000000000-79227e791362c834599c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Undecadiene 10V, Negative-QTOFsplash10-0udi-0900000000-1c26848740580084fbdb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Undecadiene 20V, Negative-QTOFsplash10-0udi-0900000000-37b351c39811aebc2bf12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Undecadiene 40V, Negative-QTOFsplash10-0zfu-8900000000-b35d958380f1931ad2e52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Undecadiene 10V, Negative-QTOFsplash10-0udi-0900000000-3f652c6d11e3a192fbd02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Undecadiene 20V, Negative-QTOFsplash10-0udi-0900000000-3f652c6d11e3a192fbd02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Undecadiene 40V, Negative-QTOFsplash10-0uxr-9400000000-d2aeda02238befd3c1152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Undecadiene 10V, Positive-QTOFsplash10-053f-9000000000-e726a3a9d83367d2bc0b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Undecadiene 20V, Positive-QTOFsplash10-001i-9000000000-e3f21587d0c79b35eb512021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (Z)-1,5-Undecadiene 40V, Positive-QTOFsplash10-05nf-9000000000-94ba323b25d6c97b5ceb2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021117
KNApSAcK IDNot Available
Chemspider ID21418225
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24978162
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1890581
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .