Hmdb loader

Showing metabocard for (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne (HMDB0038754)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:05:45 UTC
Update Date2022-03-07 02:55:54 UTC
HMDB IDHMDB0038754
Secondary Accession Numbers
  • HMDB38754
Metabolite Identification
Common Name(E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne
Description(E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne has been detected, but not quantified in, fats and oils and herbs and spices. This could make (e,e,e)-1,3,5,11-tridecatetraene-7,9-diyne a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038754 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)


  Mrv0541 05061310372D          

 13 12  0  0  0  0            999 V2000
   -1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    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
    2.4750    0.0000    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
    1.6500    0.0000    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
    0.8250    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
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  3  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  3  0  0  0  0
M  END
Download

3D MOL for HMDB0038754 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)

HMDB0038754
     RDKit          3D
(E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne
 25 24  0  0  0  0  0  0  0  0999 V2000
    5.3816    1.1314   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    0.7213   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -0.6953   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -1.1253   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -2.5329   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311   -2.8829    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -1.8440    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -0.9773    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    0.0190    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.8599    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    1.8399    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    1.7729    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624    0.6678   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474    2.1765   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.4336   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    1.4696    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -1.4426   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -0.3993    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -3.3067   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -3.9309   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    2.6619    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6842    2.4896    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2120    0.3716   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587   -0.2366   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8134    0.9495   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0038754 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)


  Mrv0541 05061310372D          

 13 12  0  0  0  0            999 V2000
   -1.2375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    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
    2.4750    0.0000    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
    1.6500    0.0000    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
    0.8250    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
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  3  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038754

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C/C#CC#C\C=C/C=C/C=C

> <INCHI_IDENTIFIER>
InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4-,7-5+,11-9-

> <INCHI_KEY>
ASVIELUINMCNMW-SZFGQAOXSA-N

> <FORMULA>
C13H12

> <MOLECULAR_WEIGHT>
168.2344

> <EXACT_MASS>
168.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.894294668693732

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5Z,11Z)-trideca-1,3,5,11-tetraen-7,9-diyne

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.022778920666667

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
63.73190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5Z,11Z)-trideca-1,3,5,11-tetraen-7,9-diyne

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038754 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)

HMDB0038754
     RDKit          3D
(E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne
 25 24  0  0  0  0  0  0  0  0999 V2000
    5.3816    1.1314   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1352    0.7213   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983   -0.6953   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -1.1253   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1947   -2.5329   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311   -2.8829    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307   -1.8440    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8619   -0.9773    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511    0.0190    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7146    0.8599    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7532    1.8399    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9023    1.7729    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1624    0.6678   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6474    2.1765   -0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1968    0.4336   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764    1.4696    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -1.4426   -0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -0.3993    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -3.3067   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6543   -3.9309   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    2.6619    1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6842    2.4896    0.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2120    0.3716   -0.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587   -0.2366   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8134    0.9495   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  3  0
  8  9  1  0
  9 10  3  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
 11 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0038754 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)

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      -2.310   6.668   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.540   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.310   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.160   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.540   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   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   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   13                                                       
CONECT   13   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0038754 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)

COMPND    HMDB0038754
HETATM    1  C1  UNL     1       5.382   1.131  -0.300  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.135   0.721  -0.157  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.798  -0.695  -0.219  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.546  -1.125  -0.076  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.195  -2.533  -0.136  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.931  -2.883   0.014  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.031  -1.844   0.230  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.862  -0.977   0.410  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.851   0.019   0.618  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.715   0.860   0.792  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.753   1.840   0.989  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.902   1.773   0.332  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.162   0.668  -0.644  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.647   2.176  -0.256  1.00  0.00           H  
HETATM   15  H2  UNL     1       6.197   0.434  -0.468  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.376   1.470   0.008  1.00  0.00           H  
HETATM   17  H4  UNL     1       4.560  -1.443  -0.384  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.772  -0.399   0.088  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.959  -3.307  -0.303  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.654  -3.931  -0.028  1.00  0.00           H  
HETATM   21  H8  UNL     1      -3.608   2.662   1.689  1.00  0.00           H  
HETATM   22  H9  UNL     1      -5.684   2.490   0.465  1.00  0.00           H  
HETATM   23  H10 UNL     1      -6.212   0.372  -0.626  1.00  0.00           H  
HETATM   24  H11 UNL     1      -4.559  -0.237  -0.370  1.00  0.00           H  
HETATM   25  H12 UNL     1      -4.813   0.950  -1.668  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    4   17
CONECT    4    5   18
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    8    8
CONECT    8    9
CONECT    9   10   10   10
CONECT   10   11
CONECT   11   12   12   21
CONECT   12   13   22
CONECT   13   23   24   25
END
Download

SMILES for HMDB0038754 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)

C\C=C/C#CC#C\C=C/C=C/C=C
Download

INCHI for HMDB0038754 ((E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne)

InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4-,7-5+,11-9-
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
(e,e,e)-1,3,5,11-Tridecatriene-7,9-diyneHMDB
1,3(e),5(e),11(e)-Tridecatetraen-7,9-diyneHMDB
1,3,5,11-Tridecatetraene-7,9-diyneHMDB
1,3,5,11-Tridecatetraene-7,9-diyne isomer # 2HMDB
1,3,5,7-Tridecatetraene-7,9-diyne isomer # 1HMDB
3,6-Bis[trichloromethyl]pyridazineHMDB
5-[P-chlorobenzylidenamino]-2,4-Dichlorobenzoic acidHMDB
Chemical FormulaC13H12
Average Molecular Weight168.2344
Monoisotopic Molecular Weight168.093900384
IUPAC Name(3E,5Z,11Z)-trideca-1,3,5,11-tetraen-7,9-diyne
Traditional Name(3E,5Z,11Z)-trideca-1,3,5,11-tetraen-7,9-diyne
CAS Registry Number17091-00-8
SMILES
C\C=C/C#CC#C\C=C/C=C/C=C
InChI Identifier
InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-7,9,11H,1H2,2H3/b6-4-,7-5+,11-9-
InChI KeyASVIELUINMCNMW-SZFGQAOXSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassEnynes
Direct ParentEnynes
Alternative Parents
Substituents
  • Enyne
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Acyclic olefin
  • Acyclic acetylene
  • Acetylene
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point71 - 72 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.89 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0068 g/LALOGPS
logP4.53ALOGPS
logP4.02ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity63.73 m³·mol⁻¹ChemAxon
Polarizability20.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.05831661259
DarkChem[M-H]-146.04531661259
DeepCCS[M+H]+140.44730932474
DeepCCS[M-H]-138.05130932474
DeepCCS[M-2H]-173.12730932474
DeepCCS[M+Na]+147.59530932474
AllCCS[M+H]+136.932859911
AllCCS[M+H-H2O]+132.732859911
AllCCS[M+NH4]+140.932859911
AllCCS[M+Na]+142.032859911
AllCCS[M-H]-132.032859911
AllCCS[M+Na-2H]-132.932859911
AllCCS[M+HCOO]-134.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyneC\C=C/C#CC#C\C=C/C=C/C=C2370.8Standard polar33892256
(E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyneC\C=C/C#CC#C\C=C/C=C/C=C1622.0Standard non polar33892256
(E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyneC\C=C/C#CC#C\C=C/C=C/C=C1659.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gbc-5900000000-4ddec32acd7b949ce0b12017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne 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,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne 10V, Positive-QTOFsplash10-014i-1900000000-ec95b1259274dc9168982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne 20V, Positive-QTOFsplash10-014i-5900000000-0532785e1499262fbd9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne 40V, Positive-QTOFsplash10-0udi-9200000000-a314a28096aea3410c772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne 10V, Negative-QTOFsplash10-014i-0900000000-5281d390e6939c6071c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne 20V, Negative-QTOFsplash10-014i-0900000000-a6a1402dac4248e7de9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne 40V, Negative-QTOFsplash10-0uxr-8900000000-51c25fa7fe7cd935b6ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne 10V, Negative-QTOFsplash10-014i-0900000000-05aecce78fb6c7de11ce2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne 20V, Negative-QTOFsplash10-014i-0900000000-a4bf2ac6d945ee06954f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne 40V, Negative-QTOFsplash10-01p9-7900000000-420cf65b5669f0dd5bed2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne 10V, Positive-QTOFsplash10-014i-7900000000-d2c6080941ed8edd64e02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne 20V, Positive-QTOFsplash10-0ftu-9400000000-578888109222520363df2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (E,E,E)-1,3,5,11-Tridecatetraene-7,9-diyne 40V, Positive-QTOFsplash10-0fb9-9200000000-fad45cf90ee34ad133c12021-09-25Wishart 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 IDFDB018168
KNApSAcK IDNot Available
Chemspider ID30777290
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752453
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1870971
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.. .