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Showing metabocard for 2,4,6,8-Tridecatetrayne (HMDB0030929)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:54 UTC
Update Date2022-03-07 02:52:45 UTC
HMDB IDHMDB0030929
Secondary Accession Numbers
  • HMDB30929
Metabolite Identification
Common Name2,4,6,8-Tridecatetrayne
Description2,4,6,8-Tridecatetrayne 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. Based on a literature review a significant number of articles have been published on 2,4,6,8-Tridecatetrayne.
Structure
Data?1563862059
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030929 (2,4,6,8-Tridecatetrayne)


  Mrv0541 05061305362D          

 13 12  0  0  0  0            999 V2000
   -4.1250    1.4289    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
   -3.7125    0.7145    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
   -2.8875    0.7145    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
   -2.4750    0.0000    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
   -1.6500    0.0000    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  1  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  1  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  3  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 HMDB0030929 (2,4,6,8-Tridecatetrayne)

HMDB0030929
     RDKit          3D
2,4,6,8-Tridecatetrayne
 25 24  0  0  0  0  0  0  0  0999 V2000
    8.0018   -1.6569   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007   -1.2933   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -0.9830   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083   -0.6033   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -0.2656    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    0.1475    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.5172    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    0.9713    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    1.3828    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157    1.9020    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749    0.8824    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576    0.1840   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -0.5902   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6489   -1.5380   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0912   -2.7134   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264   -0.9731   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321    2.6422    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    2.4682    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745    1.3679    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    0.1271    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    0.9413   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -0.5040   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    0.0608   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599   -1.4629   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -1.0112    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 12 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 HMDB0030929 (2,4,6,8-Tridecatetrayne)


  Mrv0541 05061305362D          

 13 12  0  0  0  0            999 V2000
   -4.1250    1.4289    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
   -3.7125    0.7145    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
   -2.8875    0.7145    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
   -2.4750    0.0000    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
   -1.6500    0.0000    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  1  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  1  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  3  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>
HMDB0030929

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC#CC#CC#CC#CC

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

> <INCHI_KEY>
MMEHWMNDRAXORE-UHFFFAOYSA-N

> <FORMULA>
C13H12

> <MOLECULAR_WEIGHT>
168.2344

> <EXACT_MASS>
168.093900384

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.296776478855513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trideca-2,4,6,8-tetrayne

> <ALOGPS_LOGP>
5.19

> <JCHEM_LOGP>
4.581945206333333

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
59.06080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trideca-2,4,6,8-tetrayne

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030929 (2,4,6,8-Tridecatetrayne)

HMDB0030929
     RDKit          3D
2,4,6,8-Tridecatetrayne
 25 24  0  0  0  0  0  0  0  0999 V2000
    8.0018   -1.6569   -0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6007   -1.2933   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546   -0.9830   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083   -0.6033   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9576   -0.2656    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6175    0.1475    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.5172    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    0.9713    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862    1.3828    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3157    1.9020    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3749    0.8824    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576    0.1840   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424   -0.5902   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6489   -1.5380   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0912   -2.7134   -1.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3264   -0.9731   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5321    2.6422    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2998    2.4682    2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745    1.3679    1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2615    0.1271    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278    0.9413   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4603   -0.5040   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    0.0608   -1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6599   -1.4629   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7824   -1.0112    0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  3  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  3  0
  7  8  1  0
  8  9  3  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
 10 17  1  0
 10 18  1  0
 11 19  1  0
 11 20  1  0
 12 21  1  0
 12 22  1  0
 13 23  1  0
 13 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0030929 (2,4,6,8-Tridecatetrayne)

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      -7.700   2.667   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      -6.930   1.334   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      -5.390   1.334   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      -4.620   0.000   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      -3.080   0.000   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 HMDB0030929 (2,4,6,8-Tridecatetrayne)

COMPND    HMDB0030929
HETATM    1  C1  UNL     1       8.002  -1.657  -0.927  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.601  -1.293  -0.634  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.455  -0.983  -0.409  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.108  -0.603  -0.157  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.958  -0.266   0.045  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.618   0.148   0.272  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.483   0.517   0.458  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.839   0.971   0.666  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.986   1.383   0.837  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.316   1.902   1.067  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.375   0.882   1.021  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.558   0.184  -0.261  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.342  -0.590  -0.678  1.00  0.00           C  
HETATM   14  H1  UNL     1       8.649  -1.538  -0.034  1.00  0.00           H  
HETATM   15  H2  UNL     1       8.091  -2.713  -1.250  1.00  0.00           H  
HETATM   16  H3  UNL     1       8.326  -0.973  -1.750  1.00  0.00           H  
HETATM   17  H4  UNL     1      -3.532   2.642   0.233  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.300   2.468   2.031  1.00  0.00           H  
HETATM   19  H6  UNL     1      -5.374   1.368   1.281  1.00  0.00           H  
HETATM   20  H7  UNL     1      -4.262   0.127   1.868  1.00  0.00           H  
HETATM   21  H8  UNL     1      -4.828   0.941  -1.040  1.00  0.00           H  
HETATM   22  H9  UNL     1      -5.460  -0.504  -0.187  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.676   0.061  -1.272  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.660  -1.463  -1.325  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.782  -1.011   0.177  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3    3    3
CONECT    3    4
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7    7
CONECT    7    8
CONECT    8    9    9    9
CONECT    9   10
CONECT   10   11   17   18
CONECT   11   12   19   20
CONECT   12   13   21   22
CONECT   13   23   24   25
END
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SMILES for HMDB0030929 (2,4,6,8-Tridecatetrayne)

CCCCC#CC#CC#CC#CC
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INCHI for HMDB0030929 (2,4,6,8-Tridecatetrayne)

InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7H2,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC13H12
Average Molecular Weight168.2344
Monoisotopic Molecular Weight168.093900384
IUPAC Nametrideca-2,4,6,8-tetrayne
Traditional Nametrideca-2,4,6,8-tetrayne
CAS Registry NumberNot Available
SMILES
CCCCC#CC#CC#CC#CC
InChI Identifier
InChI=1S/C13H12/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3,5,7H2,1-2H3
InChI KeyMMEHWMNDRAXORE-UHFFFAOYSA-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
  • Acyclic acetylene
  • Acetylene
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point25 - 26 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0071 g/LALOGPS
logP5.19ALOGPS
logP4.58ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity59.06 m³·mol⁻¹ChemAxon
Polarizability22.3 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]+145.77931661259
DarkChem[M-H]-145.62531661259
DeepCCS[M+H]+130.36630932474
DeepCCS[M-H]-127.39130932474
DeepCCS[M-2H]-164.76430932474
DeepCCS[M+Na]+139.39930932474
AllCCS[M+H]+139.532859911
AllCCS[M+H-H2O]+135.332859911
AllCCS[M+NH4]+143.332859911
AllCCS[M+Na]+144.532859911
AllCCS[M-H]-139.032859911
AllCCS[M+Na-2H]-140.032859911
AllCCS[M+HCOO]-141.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4,6,8-TridecatetrayneCCCCC#CC#CC#CC#CC2155.9Standard polar33892256
2,4,6,8-TridecatetrayneCCCCC#CC#CC#CC#CC1689.4Standard non polar33892256
2,4,6,8-TridecatetrayneCCCCC#CC#CC#CC#CC1688.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6,8-Tridecatetrayne GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9700000000-4d6ac09726c637eb9c1d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4,6,8-Tridecatetrayne 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 - 2,4,6,8-Tridecatetrayne 10V, Positive-QTOFsplash10-014i-0900000000-414953438b86a3583e7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6,8-Tridecatetrayne 20V, Positive-QTOFsplash10-014i-7900000000-f74fce817d38f13ede9e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6,8-Tridecatetrayne 40V, Positive-QTOFsplash10-0ktg-9100000000-4fc76d142ffd7d027faf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6,8-Tridecatetrayne 10V, Negative-QTOFsplash10-014i-0900000000-919eb217dc9adcd62a342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6,8-Tridecatetrayne 20V, Negative-QTOFsplash10-014i-0900000000-f4f676a9374df4d37ce22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6,8-Tridecatetrayne 40V, Negative-QTOFsplash10-0mr6-9700000000-664635e768189af8b4982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6,8-Tridecatetrayne 10V, Positive-QTOFsplash10-014i-7900000000-5074018f12d2c55574212021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6,8-Tridecatetrayne 20V, Positive-QTOFsplash10-01p9-9300000000-a18aef8bab397ecfe0cd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6,8-Tridecatetrayne 40V, Positive-QTOFsplash10-020a-9500000000-f044365c2630b84fb7f52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6,8-Tridecatetrayne 10V, Negative-QTOFsplash10-014i-0900000000-05aecce78fb6c7de11ce2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6,8-Tridecatetrayne 20V, Negative-QTOFsplash10-014i-1900000000-a4afc2a391900e8496f12021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4,6,8-Tridecatetrayne 40V, Negative-QTOFsplash10-03ki-4900000000-10c8b85872d4a39dcf2e2021-09-25Wishart 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 IDFDB002898
KNApSAcK IDNot Available
Chemspider ID30776865
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101410676
PDB IDNot Available
ChEBI ID172103
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .