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Showing metabocard for (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne (HMDB0039104)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:27:50 UTC
Update Date2022-03-07 02:56:04 UTC
HMDB IDHMDB0039104
Secondary Accession Numbers
  • HMDB39104
Metabolite Identification
Common Name(3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne
Description(3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne belongs to the class of organic compounds known as enynes. These are hydrocarbons containing an alkene and an alkyne group (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne is found, on average, in the highest concentration within mugworts (Artemisia vulgaris) (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne has also been detected, but not quantified in, safflowers (Carthamus tinctorius). This could make (3E,5Z)-1,3,5-tridecatriene-7,9,11-triyne a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne.
Structure
Data?1563863314
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039104 ((3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne)


  Mrv0541 05061310512D          

 13 12  0  0  0  0            999 V2000
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    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
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    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
   -2.0625    0.7145    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  3  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 HMDB0039104 ((3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne)

HMDB0039104
     RDKit          3D
(3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne
 23 22  0  0  0  0  0  0  0  0999 V2000
   -6.6774    1.2030    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071    0.3213   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    0.5464    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -0.3181   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -0.0624   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -0.9289   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -0.7518   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   -0.6122   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -0.4709   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -0.3664   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -0.2419   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -0.1487    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1729   -0.0300    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7499    1.0955    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3258    2.1146    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1151   -0.6036   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891    1.4621    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -1.2393   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    0.8512    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -1.8476   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509   -0.8677   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878   -0.0070    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899    0.9023   -0.4891 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  3  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
 13 21  1  0
 13 22  1  0
 13 23  1  0
M  END
Download

3D SDF for HMDB0039104 ((3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne)


  Mrv0541 05061310512D          

 13 12  0  0  0  0            999 V2000
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    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
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.4289    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
   -2.0625    0.7145    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  3  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>
HMDB0039104

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3/b7-5+,11-9+

> <INCHI_KEY>
AJWRNFIZKHPOHC-JEGFTUTRSA-N

> <FORMULA>
C13H10

> <MOLECULAR_WEIGHT>
166.2185

> <EXACT_MASS>
166.07825032

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
21.411406346077477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E,5E)-trideca-1,3,5-trien-7,9,11-triyne

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
3.9694072420000004

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
61.97670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,5E)-trideca-1,3,5-trien-7,9,11-triyne

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039104 ((3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne)

HMDB0039104
     RDKit          3D
(3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne
 23 22  0  0  0  0  0  0  0  0999 V2000
   -6.6774    1.2030    0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8071    0.3213   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    0.5464    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4626   -0.3181   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0365   -0.0624   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1480   -0.9289   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709   -0.7518   -0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   -0.6122   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774   -0.4709   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0802   -0.3664   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4998   -0.2419   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -0.1487    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1729   -0.0300    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7499    1.0955    0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3258    2.1146    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1151   -0.6036   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891    1.4621    0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7870   -1.2393   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    0.8512    0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284   -1.8476   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6509   -0.8677   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878   -0.0070    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899    0.9023   -0.4891 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  3  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
 13 21  1  0
 13 22  1  0
 13 23  1  0
M  END
Download

PDB for HMDB0039104 ((3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne)

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      -6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.160   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.620   2.667   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      -3.850   1.334   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
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3D PDB for HMDB0039104 ((3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne)

COMPND    HMDB0039104
HETATM    1  C1  UNL     1      -6.677   1.203   0.350  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.807   0.321  -0.054  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.379   0.546   0.106  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.463  -0.318  -0.288  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.037  -0.062  -0.113  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.148  -0.929  -0.509  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.271  -0.752  -0.373  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.466  -0.612  -0.277  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.877  -0.471  -0.172  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.080  -0.366  -0.097  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.500  -0.242  -0.023  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.706  -0.149   0.022  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.173  -0.030   0.056  1.00  0.00           C  
HETATM   14  H1  UNL     1      -7.750   1.095   0.261  1.00  0.00           H  
HETATM   15  H2  UNL     1      -6.326   2.115   0.812  1.00  0.00           H  
HETATM   16  H3  UNL     1      -6.115  -0.604  -0.520  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.989   1.462   0.571  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.787  -1.239  -0.753  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.695   0.851   0.349  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.528  -1.848  -0.975  1.00  0.00           H  
HETATM   21  H8  UNL     1       8.651  -0.868  -0.522  1.00  0.00           H  
HETATM   22  H9  UNL     1       8.488  -0.007   1.099  1.00  0.00           H  
HETATM   23  H10 UNL     1       8.490   0.902  -0.489  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   12
CONECT   12   13
CONECT   13   21   22   23
END
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SMILES for HMDB0039104 ((3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne)

CC#CC#CC#C\C=C\C=C\C=C
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INCHI for HMDB0039104 ((3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyne)

InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3/b7-5+,11-9+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H10
Average Molecular Weight166.2185
Monoisotopic Molecular Weight166.07825032
IUPAC Name(3E,5E)-trideca-1,3,5-trien-7,9,11-triyne
Traditional Name(3E,5E)-trideca-1,3,5-trien-7,9,11-triyne
CAS Registry Number126381-91-7
SMILES
CC#CC#CC#C\C=C\C=C\C=C
InChI Identifier
InChI=1S/C13H10/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7,9,11H,1H2,2H3/b7-5+,11-9+
InChI KeyAJWRNFIZKHPOHC-JEGFTUTRSA-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
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.85 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0078 g/LALOGPS
logP4.44ALOGPS
logP3.97ChemAxon
logS-4.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity61.98 m³·mol⁻¹ChemAxon
Polarizability21.41 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]+145.8631661259
DarkChem[M-H]-145.66931661259
DeepCCS[M+H]+128.19630932474
DeepCCS[M-H]-125.27930932474
DeepCCS[M-2H]-161.60630932474
DeepCCS[M+Na]+137.00330932474
AllCCS[M+H]+134.932859911
AllCCS[M+H-H2O]+130.632859911
AllCCS[M+NH4]+138.932859911
AllCCS[M+Na]+140.032859911
AllCCS[M-H]-127.932859911
AllCCS[M+Na-2H]-128.732859911
AllCCS[M+HCOO]-129.632859911

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. 7.82 minutes32390414
Predicted by Siyang on May 30, 202221.997 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.97 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2718.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid794.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid322.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid609.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid459.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid932.5 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 Acid891.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)432.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1848.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid552.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1620.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid702.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid338.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate754.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA712.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water178.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
(3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyneCC#CC#CC#C\C=C\C=C\C=C2473.0Standard polar33892256
(3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyneCC#CC#CC#C\C=C\C=C\C=C1699.1Standard non polar33892256
(3E,5Z)-1,3,5-Tridecatriene-7,9,11-triyneCC#CC#CC#C\C=C\C=C\C=C1714.4Semi standard non polar33892256
Spectra
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 IDFDB004173
KNApSAcK IDNot Available
Chemspider ID4479622
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5322029
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1874231
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.. .