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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:15:33 UTC

Update Date

2022-03-07 02:55:59 UTC

HMDB ID

HMDB0038911

Secondary Accession Numbers

HMDB38911

Metabolite Identification

Common Name

(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol

Description

(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0038911
     RDKit          3D
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol
 29 28  0  0  0  0  0  0  0  0999 V2000
    9.4758   -0.1499   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354    0.0058   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536    0.1192   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    0.2397    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    0.3381    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.4354    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    0.5098    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    0.5837    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    0.6371    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.6935    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    0.6163    2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -0.4929    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -0.4726   -1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -0.6135    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   -1.8114   -0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715    0.4953   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500    0.3226   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9679   -0.5640    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8481    0.8430   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6271   -0.8787   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.6628    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    0.7715    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -1.4014    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -1.4142   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -0.6544    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -1.6766   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    0.4079   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504    1.4984    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7539   -0.0506    0.7002 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
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
M  END


  Mrv0541 05061310442D          

 17 16  0  0  0  0            999 V2000
    8.6842    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  3  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
  6  5  1  0  0  0  0
  7  6  3  0  0  0  0
  8  7  1  0  0  0  0
  9  8  3  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038911

> <DATABASE_NAME>
hmdb

> <SMILES>
CC#CC#CC#CC#CC(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C13H12O4/c1-2-3-4-5-6-7-8-9-11(15)13(17)12(16)10-14/h11-17H,10H2,1H3

> <INCHI_KEY>
CBKQFMQQQCEGGI-UHFFFAOYSA-N

> <FORMULA>
C13H12O4

> <MOLECULAR_WEIGHT>
232.232

> <EXACT_MASS>
232.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.55012132799185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
trideca-5,7,9,11-tetrayne-1,2,3,4-tetrol

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.0764632286666665

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.33900489918097

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.148784566850303

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9749670626979894

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
64.92

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trideca-5,7,9,11-tetrayne-1,2,3,4-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038911
     RDKit          3D
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol
 29 28  0  0  0  0  0  0  0  0999 V2000
    9.4758   -0.1499   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354    0.0058   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536    0.1192   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    0.2397    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    0.3381    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.4354    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    0.5098    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    0.5837    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    0.6371    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.6935    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    0.6163    2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -0.4929    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -0.4726   -1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -0.6135    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   -1.8114   -0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715    0.4953   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500    0.3226   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9679   -0.5640    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8481    0.8430   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6271   -0.8787   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.6628    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    0.7715    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -1.4014    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -1.4142   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -0.6544    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -1.6766   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    0.4079   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504    1.4984    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7539   -0.0506    0.7002 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
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
M  END

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      16.211   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.877   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.543   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.209   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.876   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.542   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.208   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.875   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.207   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       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.874   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
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   11                                                       
CONECT   10   12   14                                                       
CONECT   11    9   13   15                                                  
CONECT   12   10   13   16                                                  
CONECT   13   11   12   17                                                  
CONECT   14   10                                                            
CONECT   15   11                                                            
CONECT   16   12                                                            
CONECT   17   13                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   32    0
END

COMPND    HMDB0038911
HETATM    1  C1  UNL     1       9.476  -0.150  -0.751  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.035   0.006  -0.452  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.854   0.119  -0.222  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.467   0.240   0.027  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.278   0.338   0.219  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.882   0.435   0.428  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.688   0.510   0.587  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.286   0.584   0.753  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.913   0.637   0.876  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.370   0.694   1.002  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.759   0.616   2.320  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.941  -0.493   0.255  1.00  0.00           C  
HETATM   13  O2  UNL     1      -2.582  -0.473  -1.090  1.00  0.00           O  
HETATM   14  C12 UNL     1      -4.433  -0.613   0.424  1.00  0.00           C  
HETATM   15  O3  UNL     1      -4.816  -1.811  -0.188  1.00  0.00           O  
HETATM   16  C13 UNL     1      -5.171   0.495  -0.297  1.00  0.00           C  
HETATM   17  O4  UNL     1      -6.550   0.323  -0.197  1.00  0.00           O  
HETATM   18  H1  UNL     1       9.968  -0.564   0.145  1.00  0.00           H  
HETATM   19  H2  UNL     1       9.848   0.843  -1.053  1.00  0.00           H  
HETATM   20  H3  UNL     1       9.627  -0.879  -1.573  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.684   1.663   0.535  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.952   0.772   2.893  1.00  0.00           H  
HETATM   23  H6  UNL     1      -2.488  -1.401   0.703  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.552  -1.414  -1.395  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.720  -0.654   1.489  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.867  -1.677  -1.174  1.00  0.00           H  
HETATM   27  H10 UNL     1      -4.908   0.408  -1.367  1.00  0.00           H  
HETATM   28  H11 UNL     1      -4.950   1.498   0.123  1.00  0.00           H  
HETATM   29  H12 UNL     1      -6.754  -0.051   0.700  1.00  0.00           H  
CONECT    1    2   18   19   20
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   12   21
CONECT   11   22
CONECT   12   13   14   23
CONECT   13   24
CONECT   14   15   16   25
CONECT   15   26
CONECT   16   17   27   28
CONECT   17   29
END

HMDB0038911
     RDKit          3D
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol
 29 28  0  0  0  0  0  0  0  0999 V2000
    9.4758   -0.1499   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0354    0.0058   -0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536    0.1192   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    0.2397    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2781    0.3381    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8820    0.4354    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6883    0.5098    0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    0.5837    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128    0.6371    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3701    0.6935    1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586    0.6163    2.3196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405   -0.4929    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817   -0.4726   -1.0897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4331   -0.6135    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158   -1.8114   -0.1881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715    0.4953   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500    0.3226   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9679   -0.5640    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8481    0.8430   -1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6271   -0.8787   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.6628    0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9516    0.7715    2.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4883   -1.4014    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -1.4142   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -0.6544    1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8672   -1.6766   -1.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9080    0.4079   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9504    1.4984    0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7539   -0.0506    0.7002 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
 10 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
 10 21  1  0
 11 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
 15 26  1  0
 16 27  1  0
 16 28  1  0
 17 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₁₂O₄

Average Molecular Weight

232.232

Monoisotopic Molecular Weight

232.073558872

IUPAC Name

trideca-5,7,9,11-tetrayne-1,2,3,4-tetrol

Traditional Name

trideca-5,7,9,11-tetrayne-1,2,3,4-tetrol

CAS Registry Number

Not Available

SMILES

CC#CC#CC#CC#CC(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C13H12O4/c1-2-3-4-5-6-7-8-9-11(15)13(17)12(16)10-14/h11-17H,10H2,1H3

InChI Key

CBKQFMQQQCEGGI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Secondary alcohol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0038911)

Biofluid or Excreta

Urine (HMDB: HMDB0038911)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038911)

Source

Endogenous

Endogenous (HMDB: HMDB0038911)

Plant

Plant (HMDB: HMDB0038911)

Animal

Animal (HMDB: HMDB0038911)

Exogenous

Food

Food (HMDB: HMDB0038911)

Vegetable

Mushroom

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0038911)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0038911)

Cellular process

Cell signaling (HMDB: HMDB0038911)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0038911)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0038911)

Nutrient

Nutrient (HMDB: HMDB0038911)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038911)

Emulsifier (HMDB: HMDB0038911)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	155 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	1.28	ALOGPS
logP	0.076	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	80.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	64.92 m³·mol⁻¹	ChemAxon
Polarizability	25.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	160.529	31661259
DarkChem	[M-H]-	158.981	31661259
DeepCCS	[M+H]+	135.544	30932474
DeepCCS	[M-H]-	133.149	30932474
DeepCCS	[M-2H]-	168.103	30932474
DeepCCS	[M+Na]+	142.561	30932474
AllCCS	[M+H]+	156.1	32859911
AllCCS	[M+H-H2O]+	152.4	32859911
AllCCS	[M+NH4]+	159.5	32859911
AllCCS	[M+Na]+	160.5	32859911
AllCCS	[M-H]-	151.2	32859911
AllCCS	[M+Na-2H]-	151.7	32859911
AllCCS	[M+HCOO]-	152.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol	CC#CC#CC#CC#CC(O)C(O)C(O)CO	3877.4	Standard polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol	CC#CC#CC#CC#CC(O)C(O)C(O)CO	2202.2	Standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol	CC#CC#CC#CC#CC(O)C(O)C(O)CO	2432.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,1TMS,isomer #1	CC#CC#CC#CC#CC(O[Si](C)(C)C)C(O)C(O)CO	2383.3	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,1TMS,isomer #2	CC#CC#CC#CC#CC(O)C(O[Si](C)(C)C)C(O)CO	2345.6	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,1TMS,isomer #3	CC#CC#CC#CC#CC(O)C(O)C(CO)O[Si](C)(C)C	2334.4	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,1TMS,isomer #4	CC#CC#CC#CC#CC(O)C(O)C(O)CO[Si](C)(C)C	2353.5	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,2TMS,isomer #1	CC#CC#CC#CC#CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2443.9	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,2TMS,isomer #2	CC#CC#CC#CC#CC(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2438.7	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,2TMS,isomer #3	CC#CC#CC#CC#CC(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2458.1	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,2TMS,isomer #4	CC#CC#CC#CC#CC(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2391.3	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,2TMS,isomer #5	CC#CC#CC#CC#CC(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2428.6	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,2TMS,isomer #6	CC#CC#CC#CC#CC(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2405.3	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,3TMS,isomer #1	CC#CC#CC#CC#CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2458.7	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,3TMS,isomer #2	CC#CC#CC#CC#CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2487.7	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,3TMS,isomer #3	CC#CC#CC#CC#CC(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2504.7	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,3TMS,isomer #4	CC#CC#CC#CC#CC(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2448.5	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,4TMS,isomer #1	CC#CC#CC#CC#CC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2465.8	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,1TBDMS,isomer #1	CC#CC#CC#CC#CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2641.6	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,1TBDMS,isomer #2	CC#CC#CC#CC#CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2607.8	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,1TBDMS,isomer #3	CC#CC#CC#CC#CC(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2583.8	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,1TBDMS,isomer #4	CC#CC#CC#CC#CC(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2608.5	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,2TBDMS,isomer #1	CC#CC#CC#CC#CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2932.9	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,2TBDMS,isomer #2	CC#CC#CC#CC#CC(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2909.2	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,2TBDMS,isomer #3	CC#CC#CC#CC#CC(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2922.6	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,2TBDMS,isomer #4	CC#CC#CC#CC#CC(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2884.0	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,2TBDMS,isomer #5	CC#CC#CC#CC#CC(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2897.0	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,2TBDMS,isomer #6	CC#CC#CC#CC#CC(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2897.4	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,3TBDMS,isomer #1	CC#CC#CC#CC#CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3172.5	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,3TBDMS,isomer #2	CC#CC#CC#CC#CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3182.0	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,3TBDMS,isomer #3	CC#CC#CC#CC#CC(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3190.9	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,3TBDMS,isomer #4	CC#CC#CC#CC#CC(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3167.0	Semi standard non polar	33892256
(2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol,4TBDMS,isomer #1	CC#CC#CC#CC#CC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3413.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-9410000000-2ba2283ac3750271c2cd	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol GC-MS (4 TMS) - 70eV, Positive	splash10-0a4i-9154750000-4be8c9a9d27f7046debe	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol 10V, Positive-QTOF	splash10-00lr-2290000000-4b7ebef0b4b83c615450	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol 20V, Positive-QTOF	splash10-03dl-9610000000-7255831ff9e9ce6f9bc9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol 40V, Positive-QTOF	splash10-0btd-9100000000-f9ff29215cd0a004c321	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol 10V, Negative-QTOF	splash10-030r-4940000000-b7d18f37348e87f52d78	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol 20V, Negative-QTOF	splash10-08g0-7910000000-e230cb6c19efbfff6f30	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol 40V, Negative-QTOF	splash10-0a4l-9200000000-44cbf256d7b5a8366af2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol 10V, Positive-QTOF	splash10-014j-1930000000-232650d25d94591989c9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol 20V, Positive-QTOF	splash10-03di-6900000000-91ef578ddd91bf30b43b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol 40V, Positive-QTOF	splash10-0229-9400000000-834fcd235e6311b558c1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol 10V, Negative-QTOF	splash10-0h3r-1950000000-597b4d3c9fc409c46548	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol 20V, Negative-QTOF	splash10-0c00-9600000000-7edb0d1d4152d2e0d487	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol 40V, Negative-QTOF	splash10-08g0-9400000000-7238878a6fe05e498307	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB018375

KNApSAcK ID

Not Available

Chemspider ID

35014690

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86155512

PDB ID

Not Available

ChEBI ID

174190

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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Showing metabocard for (2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol (HMDB0038911)

MOL for HMDB0038911 ((2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol)

3D MOL for HMDB0038911 ((2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol)

3D SDF for HMDB0038911 ((2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol)

3D-SDF for HMDB0038911 ((2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol)

PDB for HMDB0038911 ((2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol)

3D PDB for HMDB0038911 ((2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol)

SMILES for HMDB0038911 ((2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol)

INCHI for HMDB0038911 ((2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol)

Structure for HMDB0038911 ((2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol)

3D Structure for HMDB0038911 ((2S,3S,4S)-5,7,9,11-Tridecatetrayne-1,2,3,4-tetrol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra