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Showing metabocard for 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne (HMDB0302484)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 18:07:48 UTC
Update Date2021-09-23 18:07:48 UTC
HMDB IDHMDB0302484
Secondary Accession NumbersNone
Metabolite Identification
Common Name3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne
Description3e,5e,11e-trideca-1,3,5,11-tetraene-7,9-diyne is a member of the class of compounds known as enynes. Enynes are hydrocarbons containing an alkene and an alkyne group. 3e,5e,11e-trideca-1,3,5,11-tetraene-7,9-diyne can be found in safflower, which makes 3e,5e,11e-trideca-1,3,5,11-tetraene-7,9-diyne a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302484 (3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne)


  Mrv0541 02241212562D          

 13 12  0  0  0  0            999 V2000
    4.9499    4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302484 (3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne)

HMDB0302484
     RDKit          3D
3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne
 25 24  0  0  0  0  0  0  0  0999 V2000
    5.9299    1.1807    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265    0.0148    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -0.5555    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -1.0920   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -0.7662   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -1.5713   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -1.2008   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.8660   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -0.4495   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -0.1130   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    0.2542   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    0.9459    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8067    1.3505    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436    1.5985    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    1.6311    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9764   -0.3401    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152   -1.0446   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901   -2.1473   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    0.1257    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -2.4665   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143   -0.0397   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    1.2221    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1951    0.7488    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8511    2.4345    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678    1.1457   -0.0494 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 HMDB0302484 (3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne)


  Mrv0541 02241212562D          

 13 12  0  0  0  0            999 V2000
    4.9499    4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    4.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    2.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874    2.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624    5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  3  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  1 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302484

> <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-FSNIPRKGSA-N

> <FORMULA>
C13H12

> <MOLECULAR_WEIGHT>
168.2344

> <EXACT_MASS>
168.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.883024058787033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302484 (3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne)

HMDB0302484
     RDKit          3D
3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne
 25 24  0  0  0  0  0  0  0  0999 V2000
    5.9299    1.1807    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9265    0.0148    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -0.5555    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -1.0920   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3440   -0.7662   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925   -1.5713   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0346   -1.2008   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0856   -0.8660   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -0.4495   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -0.1130   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9269    0.2542   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    0.9459    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8067    1.3505    0.8767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8436    1.5985    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    1.6311    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9764   -0.3401    0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152   -1.0446   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901   -2.1473   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    0.1257    0.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -2.4665   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143   -0.0397   -1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6646    1.2221    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1951    0.7488    1.7299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8511    2.4345    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3678    1.1457   -0.0494 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
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PDB for HMDB0302484 (3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       9.240   8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930   6.668   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.390   4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.010   9.336   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    1                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0302484 (3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne)

COMPND    HMDB0302484
HETATM    1  C1  UNL     1       5.930   1.181   1.152  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.926   0.015   0.461  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.787  -0.555   0.066  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.715  -1.092  -0.306  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.344  -0.766  -0.209  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.393  -1.571  -0.729  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.035  -1.201  -0.610  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.086  -0.866  -0.532  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.409  -0.449  -0.456  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.553  -0.113  -0.384  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.927   0.254  -0.290  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.370   0.946   0.740  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.807   1.350   0.877  1.00  0.00           C  
HETATM   14  H1  UNL     1       6.844   1.599   1.449  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.966   1.631   1.366  1.00  0.00           H  
HETATM   16  H3  UNL     1       6.976  -0.340   0.309  1.00  0.00           H  
HETATM   17  H4  UNL     1       5.315  -1.045  -1.155  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.890  -2.147  -0.687  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.981   0.126   0.272  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.743  -2.467  -1.214  1.00  0.00           H  
HETATM   21  H8  UNL     1      -5.614  -0.040  -1.068  1.00  0.00           H  
HETATM   22  H9  UNL     1      -4.665   1.222   1.493  1.00  0.00           H  
HETATM   23  H10 UNL     1      -7.195   0.749   1.730  1.00  0.00           H  
HETATM   24  H11 UNL     1      -6.851   2.434   1.072  1.00  0.00           H  
HETATM   25  H12 UNL     1      -7.368   1.146  -0.049  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
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SMILES for HMDB0302484 (3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne)

C\C=C\C#CC#C\C=C\C=C\C=C
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INCHI for HMDB0302484 (3E,5E,11E-Trideca-1,3,5,11-tetraene-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+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H12
Average Molecular Weight168.2344
Monoisotopic Molecular Weight168.093900384
IUPAC Name(3E,5E,11E)-trideca-1,3,5,11-tetraen-7,9-diyne
Traditional Name(3E,5E,11E)-trideca-1,3,5,11-tetraen-7,9-diyne
CAS Registry NumberNot Available
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-FSNIPRKGSA-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
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
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
Polarizability21.88 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
AllCCS[M+H]+136.91532859911
AllCCS[M+H-H2O]+132.67532859911
AllCCS[M+Na]+142.00832859911
AllCCS[M+NH4]+140.86832859911
AllCCS[M-H]-132.03232859911
AllCCS[M+Na-2H]-132.90532859911
AllCCS[M+HCOO]-133.96232859911
DeepCCS[M+H]+135.63330932474
DeepCCS[M-H]-132.9230932474
DeepCCS[M-2H]-168.81730932474
DeepCCS[M+Na]+144.2130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne 10V, Positive-QTOFsplash10-014i-1900000000-ec95b1259274dc9168982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne 20V, Positive-QTOFsplash10-014i-5900000000-0532785e1499262fbd9a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne 40V, Positive-QTOFsplash10-0udi-9200000000-a314a28096aea3410c772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne 10V, Negative-QTOFsplash10-014i-0900000000-5281d390e6939c6071c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne 20V, Negative-QTOFsplash10-014i-0900000000-a6a1402dac4248e7de9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne 40V, Negative-QTOFsplash10-0uxr-8900000000-51c25fa7fe7cd935b6ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne 10V, Negative-QTOFsplash10-014i-0900000000-05aecce78fb6c7de11ce2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne 20V, Negative-QTOFsplash10-014i-0900000000-a4bf2ac6d945ee06954f2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne 40V, Negative-QTOFsplash10-01p9-7900000000-420cf65b5669f0dd5bed2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne 10V, Positive-QTOFsplash10-014i-7900000000-d2c6080941ed8edd64e02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne 20V, Positive-QTOFsplash10-0ftu-9400000000-578888109222520363df2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3E,5E,11E-Trideca-1,3,5,11-tetraene-7,9-diyne 40V, Positive-QTOFsplash10-0fb9-9200000000-fad45cf90ee34ad133c12021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB004753
KNApSAcK IDNot Available
Chemspider ID4509555
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352698
PDB IDNot Available
ChEBI ID172101
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 ReferencesNot Available