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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 17:00:45 UTC

Update Date

2021-09-23 17:00:45 UTC

HMDB ID

HMDB0302337

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tetradeca-4,6-diene-8,10,12-triyne-1-ol

Description

Tetradeca-4,6-diene-8,10,12-triyne-1-ol is a member of the class of compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). Tetradeca-4,6-diene-8,10,12-triyne-1-ol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Tetradeca-4,6-diene-8,10,12-triyne-1-ol can be found in mugwort, which makes tetradeca-4,6-diene-8,10,12-triyne-1-ol a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302337
     RDKit          3D
Tetradeca-4,6-diene-8,10,12-triyne-1-ol
 30 30  0  0  0  0  0  0  0  0999 V2000
    9.6895   -0.1692   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2316   -0.0455   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    0.0723   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.2233   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    0.3646   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    0.5503   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    0.7123   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    0.9086   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -0.1069   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    0.1252   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -0.4770   -1.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -1.0883   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -0.9105    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700    0.0646   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2477    0.1483    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.6076    1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327    0.0621    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1311    0.5962   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9657   -1.1779   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    1.8688   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.0663   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.0990   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -2.0528   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821   -1.8672    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -0.4878    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011   -0.2732   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    1.0630   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912   -0.8532    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9688    0.8541    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439    1.2553    1.6400 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
M  END

  Mrv1533007301516532D          

 18 18  0  0  0  0            999 V2000
    6.3664   -3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520   -3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -3.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -1.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4763    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908    3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    0.1743    0.0000 H   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
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302337

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(C#CC#CC#CC)=C(\[H])C1OC1CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-10-13-14(16-13)11-9-12-15/h8,10,13-15H,9,11-12H2,1H3/b10-8+

> <INCHI_KEY>
CYDWHOCCNIFEEG-CSKARUKUSA-N

> <FORMULA>
C14H14O2

> <MOLECULAR_WEIGHT>
214.264

> <EXACT_MASS>
214.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
25.88259342708115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[(1E)-non-1-en-3,5,7-triyn-1-yl]oxiran-2-yl}propan-1-ol

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.4991958316666665

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.970066143147452

> <JCHEM_PKA_STRONGEST_BASIC>
-2.374493068987304

> <JCHEM_POLAR_SURFACE_AREA>
32.76

> <JCHEM_REFRACTIVITY>
66.71260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[(1E)-non-1-en-3,5,7-triyn-1-yl]oxiran-2-yl}propan-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302337
     RDKit          3D
Tetradeca-4,6-diene-8,10,12-triyne-1-ol
 30 30  0  0  0  0  0  0  0  0999 V2000
    9.6895   -0.1692   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2316   -0.0455   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    0.0723   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.2233   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    0.3646   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    0.5503   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    0.7123   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    0.9086   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -0.1069   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    0.1252   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -0.4770   -1.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -1.0883   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -0.9105    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700    0.0646   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2477    0.1483    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.6076    1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327    0.0621    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1311    0.5962   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9657   -1.1779   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    1.8688   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.0663   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.0990   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -2.0528   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821   -1.8672    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -0.4878    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011   -0.2732   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    1.0630   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912   -0.8532    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9688    0.8541    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439    1.2553    1.6400 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
M  END

HEADER    PROTEIN                                 30-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-15         0                                  
HETATM    1  C   UNK     0      11.884  -7.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.550  -6.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.217  -5.835   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.883  -5.065   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.549  -4.295   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.216  -3.525   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.882  -2.755   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.548  -1.985   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.889   3.969   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.548  -0.445   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.889   5.509   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.223   6.279   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.325   0.325   0.000  0.00  0.00           O+0
HETATM   17  H   UNK     0       1.215  -2.755   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       3.882   0.325   0.000  0.00  0.00           H+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   10   17                                                  
CONECT    9   11   12                                                       
CONECT   10    8   13   18                                                  
CONECT   11    9   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   14   16                                                  
CONECT   14   11   13   16                                                  
CONECT   15   12                                                            
CONECT   16   13   14                                                       
CONECT   17    8                                                            
CONECT   18   10                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0302337
HETATM    1  C1  UNL     1       9.689  -0.169  -0.247  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.232  -0.045  -0.192  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.026   0.072  -0.154  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.617   0.223  -0.130  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.416   0.365  -0.126  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.000   0.550  -0.136  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.802   0.712  -0.163  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.373   0.909  -0.219  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.426  -0.107  -0.493  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.893   0.125  -0.545  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.605  -0.477  -1.594  1.00  0.00           O  
HETATM   12  C11 UNL     1      -2.746  -1.088  -0.339  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.056  -0.910   0.394  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.970   0.065  -0.332  1.00  0.00           C  
HETATM   15  C14 UNL     1      -6.248   0.148   0.514  1.00  0.00           C  
HETATM   16  O2  UNL     1      -5.886   0.608   1.770  1.00  0.00           O  
HETATM   17  H1  UNL     1      10.133   0.062   0.755  1.00  0.00           H  
HETATM   18  H2  UNL     1      10.131   0.596  -0.940  1.00  0.00           H  
HETATM   19  H3  UNL     1       9.966  -1.178  -0.595  1.00  0.00           H  
HETATM   20  H4  UNL     1      -0.090   1.869  -0.045  1.00  0.00           H  
HETATM   21  H5  UNL     1      -0.014  -1.066  -0.672  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.297   1.099  -0.259  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.235  -2.053  -0.198  1.00  0.00           H  
HETATM   24  H8  UNL     1      -4.582  -1.867   0.478  1.00  0.00           H  
HETATM   25  H9  UNL     1      -3.854  -0.488   1.387  1.00  0.00           H  
HETATM   26  H10 UNL     1      -5.201  -0.273  -1.352  1.00  0.00           H  
HETATM   27  H11 UNL     1      -4.477   1.063  -0.330  1.00  0.00           H  
HETATM   28  H12 UNL     1      -6.691  -0.853   0.610  1.00  0.00           H  
HETATM   29  H13 UNL     1      -6.969   0.854   0.017  1.00  0.00           H  
HETATM   30  H14 UNL     1      -5.144   1.255   1.640  1.00  0.00           H  
CONECT    1    2   17   18   19
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   20
CONECT    9   10   21
CONECT   10   11   12   22
CONECT   11   12
CONECT   12   13   23
CONECT   13   14   24   25
CONECT   14   15   26   27
CONECT   15   16   28   29
CONECT   16   30
END

HMDB0302337
     RDKit          3D
Tetradeca-4,6-diene-8,10,12-triyne-1-ol
 30 30  0  0  0  0  0  0  0  0999 V2000
    9.6895   -0.1692   -0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2316   -0.0455   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264    0.0723   -0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170    0.2233   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    0.3646   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    0.5503   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017    0.7123   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3735    0.9086   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4262   -0.1069   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925    0.1252   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6052   -0.4770   -1.5943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -1.0883   -0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561   -0.9105    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700    0.0646   -0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2477    0.1483    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8855    0.6076    1.7697 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327    0.0621    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1311    0.5962   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9657   -1.1779   -0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    1.8688   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -1.0663   -0.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    1.0990   -0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -2.0528   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5821   -1.8672    0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539   -0.4878    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2011   -0.2732   -1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    1.0630   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6912   -0.8532    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9688    0.8541    0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1439    1.2553    1.6400 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  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 12 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 12 23  1  0
 13 24  1  0
 13 25  1  0
 14 26  1  0
 14 27  1  0
 15 28  1  0
 15 29  1  0
 16 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₄O₂

Average Molecular Weight

214.264

Monoisotopic Molecular Weight

214.099379691

IUPAC Name

3-{3-[(1E)-non-1-en-3,5,7-triyn-1-yl]oxiran-2-yl}propan-1-ol

Traditional Name

3-{3-[(1E)-non-1-en-3,5,7-triyn-1-yl]oxiran-2-yl}propan-1-ol

CAS Registry Number

Not Available

SMILES

[H]\C(C#CC#CC#CC)=C(\[H])C1OC1CCCO

InChI Identifier

InChI=1S/C14H14O2/c1-2-3-4-5-6-7-8-10-13-14(16-13)11-9-12-15/h8,10,13-15H,9,11-12H2,1H3/b10-8+

InChI Key

CYDWHOCCNIFEEG-CSKARUKUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Epoxides

Sub Class

Not Available

Direct Parent

Epoxides

Alternative Parents

Substituents

Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0302337)

Food

Herb and spice

Herb

Mugwort (FooDB: FOOD00020)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	3.08	ALOGPS
logP	2.5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	15.97	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.76 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	66.71 m³·mol⁻¹	ChemAxon
Polarizability	25.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	151.938	32859911
AllCCS	[M+H-H2O]+	148.075	32859911
AllCCS	[M+Na]+	156.566	32859911
AllCCS	[M+NH4]+	155.531	32859911
AllCCS	[M-H]-	153.149	32859911
AllCCS	[M+Na-2H]-	153.618	32859911
AllCCS	[M+HCOO]-	154.254	32859911
DeepCCS	[M+H]+	147.839	30932474
DeepCCS	[M-H]-	145.451	30932474
DeepCCS	[M-2H]-	178.781	30932474
DeepCCS	[M+Na]+	153.752	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradeca-4,6-diene-8,10,12-triyne-1-ol 10V, Positive-QTOF	splash10-014j-3960000000-2cb752f8aba022703bae	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradeca-4,6-diene-8,10,12-triyne-1-ol 20V, Positive-QTOF	splash10-0fdn-9400000000-7c62ff132062c17f21a6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradeca-4,6-diene-8,10,12-triyne-1-ol 40V, Positive-QTOF	splash10-0pbc-9200000000-94b232952a9320b20782	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradeca-4,6-diene-8,10,12-triyne-1-ol 10V, Negative-QTOF	splash10-03di-1590000000-859a403835af840338ce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradeca-4,6-diene-8,10,12-triyne-1-ol 20V, Negative-QTOF	splash10-03dj-4950000000-99186e94d6432e1a1b85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradeca-4,6-diene-8,10,12-triyne-1-ol 40V, Negative-QTOF	splash10-0006-9600000000-69c439a7cc5f91d50519	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradeca-4,6-diene-8,10,12-triyne-1-ol 10V, Positive-QTOF	splash10-014i-4970000000-f173ae0716e0e51cd8ee	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradeca-4,6-diene-8,10,12-triyne-1-ol 20V, Positive-QTOF	splash10-00b9-9500000000-6739ad45f34ac5f5dd65	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradeca-4,6-diene-8,10,12-triyne-1-ol 40V, Positive-QTOF	splash10-024s-9100000000-6c93deb3dcae692799f6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradeca-4,6-diene-8,10,12-triyne-1-ol 10V, Negative-QTOF	splash10-03di-0390000000-83e5d95b47e05505edc8	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradeca-4,6-diene-8,10,12-triyne-1-ol 20V, Negative-QTOF	splash10-03di-6970000000-9f4198b74c9d1168632b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetradeca-4,6-diene-8,10,12-triyne-1-ol 40V, Negative-QTOF	splash10-01ox-7900000000-7fa9aa8c5846cecce056	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB004170

KNApSAcK ID

Not Available

Chemspider ID

59696318

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

87656835

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for Tetradeca-4,6-diene-8,10,12-triyne-1-ol (HMDB0302337)

MOL for HMDB0302337 (Tetradeca-4,6-diene-8,10,12-triyne-1-ol)

3D MOL for HMDB0302337 (Tetradeca-4,6-diene-8,10,12-triyne-1-ol)

3D SDF for HMDB0302337 (Tetradeca-4,6-diene-8,10,12-triyne-1-ol)

3D-SDF for HMDB0302337 (Tetradeca-4,6-diene-8,10,12-triyne-1-ol)

PDB for HMDB0302337 (Tetradeca-4,6-diene-8,10,12-triyne-1-ol)

3D PDB for HMDB0302337 (Tetradeca-4,6-diene-8,10,12-triyne-1-ol)

SMILES for HMDB0302337 (Tetradeca-4,6-diene-8,10,12-triyne-1-ol)

INCHI for HMDB0302337 (Tetradeca-4,6-diene-8,10,12-triyne-1-ol)

Structure for HMDB0302337 (Tetradeca-4,6-diene-8,10,12-triyne-1-ol)

3D Structure for HMDB0302337 (Tetradeca-4,6-diene-8,10,12-triyne-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra