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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:05:56 UTC

Update Date

2021-09-14 15:48:22 UTC

HMDB ID

HMDB0062364

Secondary Accession Numbers

HMDB62364

Metabolite Identification

Common Name

(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid

Description

(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms (6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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

HMDB0062364
     RDKit          3D
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -6.4640    1.0579    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416    0.7313   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -0.0423    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.3833   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -1.1537   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -0.4213    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -0.0828    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -0.4279   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -1.3188   -1.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0687   -1.4812   -2.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -0.8581   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -0.4608    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -0.1183    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -0.8397    1.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    1.0889    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    1.8783    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360    2.5663    2.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904    1.8625    1.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3417    0.3465    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866    2.0799    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5598    1.0952    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691    1.6390   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    0.0746   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    0.5714    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -0.9832    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072   -1.0074   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    0.5387   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -1.6010   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -2.0475   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122   -0.0940    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.4775    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -0.7726   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.5503   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -2.3186   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -2.3881   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -1.6798   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -0.0477   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -1.2846    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.4985    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    0.8413   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    1.7425    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6534    2.1721    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  1
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
M  END

                  
  Mrv1652306271818272D          

 18 17  0  0  1  0            999 V2000
    7.4257   -8.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -7.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -8.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8547   -8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690   -8.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2834   -8.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5690   -7.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9978   -8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7123   -8.4879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1386   -8.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4294   -8.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9673   -8.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6817   -8.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3971   -8.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1115   -8.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8260   -8.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5431   -8.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7121   -9.3129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  1  3  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 10  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
  9 18  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0062364

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C[C@@H](O)CCC(=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H24O4/c1-2-3-4-5-6-7-8-12(15)9-10-13(16)11-14(17)18/h6-7,12,15H,2-5,8-11H2,1H3,(H,17,18)/b7-6-/t12-/m1/s1

> <INCHI_KEY>
JVEAMJNRAYIMIF-ZHRWSRJISA-N

> <FORMULA>
C14H24O4

> <MOLECULAR_WEIGHT>
256.342

> <EXACT_MASS>
256.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
28.821179811877403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S,8Z)-6-hydroxy-3-oxotetradec-8-enoic acid

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.9515219026666664

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.347889687822807

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.195808646731207

> <JCHEM_PKA_STRONGEST_BASIC>
-2.715496039718829

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
71.3609

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,8Z)-6-hydroxy-3-oxotetradec-8-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062364
     RDKit          3D
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -6.4640    1.0579    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416    0.7313   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -0.0423    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.3833   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -1.1537   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -0.4213    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -0.0828    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -0.4279   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -1.3188   -1.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0687   -1.4812   -2.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -0.8581   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -0.4608    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -0.1183    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -0.8397    1.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    1.0889    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    1.8783    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360    2.5663    2.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904    1.8625    1.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3417    0.3465    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866    2.0799    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5598    1.0952    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691    1.6390   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    0.0746   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    0.5714    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -0.9832    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072   -1.0074   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    0.5387   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -1.6010   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -2.0475   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122   -0.0940    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.4775    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -0.7726   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.5503   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -2.3186   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -2.3881   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -1.6798   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -0.0477   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -1.2846    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.4985    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    0.8413   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    1.7425    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6534    2.1721    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  1
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
M  END

HEADER    PROTEIN                                 27-JUN-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-JUN-18         0                                  
HETATM    1  O   UNK     0      13.861 -15.844   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      15.195 -13.534   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      15.195 -15.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.529 -15.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.862 -15.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.196 -15.844   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      17.862 -13.535   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      20.529 -15.074   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.863 -15.844   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.525 -15.846   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.202 -15.072   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.072 -15.844   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.406 -15.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      28.741 -15.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.075 -15.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.409 -15.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.747 -15.071   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.863 -17.384   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    2    4    1                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    8                                                       
CONECT    7    5                                                            
CONECT    8    6    9                                                       
CONECT    9    8   11   18                                                  
CONECT   10   11   12                                                       
CONECT   11   10    9                                                       
CONECT   12   13   10                                                       
CONECT   13   12   14                                                       
CONECT   14   15   13                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    9                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   34    0
END

COMPND    HMDB0062364
HETATM    1  C1  UNL     1      -6.464   1.058   0.982  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.642   0.731  -0.221  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.399  -0.042   0.203  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.560  -0.383  -1.013  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.310  -1.154  -0.623  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.423  -0.421   0.279  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.142  -0.083   0.035  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.525  -0.428  -1.214  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.715  -1.319  -1.181  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.069  -1.481  -2.590  1.00  0.00           O  
HETATM   11  C10 UNL     1       2.988  -0.858  -0.587  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.029  -0.461   0.847  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.462  -0.118   1.188  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.075  -0.840   1.923  1.00  0.00           O  
HETATM   15  C13 UNL     1       5.081   1.089   0.618  1.00  0.00           C  
HETATM   16  C14 UNL     1       5.723   1.878   1.710  1.00  0.00           C  
HETATM   17  O3  UNL     1       5.036   2.566   2.523  1.00  0.00           O  
HETATM   18  O4  UNL     1       7.090   1.863   1.841  1.00  0.00           O  
HETATM   19  H1  UNL     1      -6.342   0.346   1.826  1.00  0.00           H  
HETATM   20  H2  UNL     1      -6.187   2.080   1.343  1.00  0.00           H  
HETATM   21  H3  UNL     1      -7.560   1.095   0.722  1.00  0.00           H  
HETATM   22  H4  UNL     1      -5.269   1.639  -0.753  1.00  0.00           H  
HETATM   23  H5  UNL     1      -6.211   0.075  -0.900  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.750   0.571   0.879  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.637  -0.983   0.731  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.207  -1.007  -1.681  1.00  0.00           H  
HETATM   27  H9  UNL     1      -3.302   0.539  -1.577  1.00  0.00           H  
HETATM   28  H10 UNL     1      -1.886  -1.601  -1.507  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.697  -2.047  -0.017  1.00  0.00           H  
HETATM   30  H12 UNL     1      -1.812  -0.094   1.268  1.00  0.00           H  
HETATM   31  H13 UNL     1       0.336   0.478   0.823  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.217  -0.773  -2.001  1.00  0.00           H  
HETATM   33  H15 UNL     1       0.899   0.550  -1.720  1.00  0.00           H  
HETATM   34  H16 UNL     1       1.381  -2.319  -0.821  1.00  0.00           H  
HETATM   35  H17 UNL     1       2.404  -2.388  -2.650  1.00  0.00           H  
HETATM   36  H18 UNL     1       3.783  -1.680  -0.689  1.00  0.00           H  
HETATM   37  H19 UNL     1       3.409  -0.048  -1.253  1.00  0.00           H  
HETATM   38  H20 UNL     1       2.678  -1.285   1.469  1.00  0.00           H  
HETATM   39  H21 UNL     1       2.462   0.499   1.038  1.00  0.00           H  
HETATM   40  H22 UNL     1       5.871   0.841  -0.136  1.00  0.00           H  
HETATM   41  H23 UNL     1       4.348   1.743   0.073  1.00  0.00           H  
HETATM   42  H24 UNL     1       7.653   2.172   1.065  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3   22   23
CONECT    3    4   24   25
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7    7   30
CONECT    7    8   31
CONECT    8    9   32   33
CONECT    9   10   11   34
CONECT   10   35
CONECT   11   12   36   37
CONECT   12   13   38   39
CONECT   13   14   14   15
CONECT   15   16   40   41
CONECT   16   17   17   18
CONECT   18   42
END

HMDB0062364
     RDKit          3D
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid
 42 41  0  0  0  0  0  0  0  0999 V2000
   -6.4640    1.0579    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6416    0.7313   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -0.0423    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598   -0.3833   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100   -1.1537   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -0.4213    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -0.0828    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5247   -0.4279   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -1.3188   -1.1810 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0687   -1.4812   -2.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -0.8581   -0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0287   -0.4608    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622   -0.1183    1.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0752   -0.8397    1.9230 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809    1.0889    0.6182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    1.8783    1.7100 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360    2.5663    2.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904    1.8625    1.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3417    0.3465    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1866    2.0799    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5598    1.0952    0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691    1.6390   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2114    0.0746   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7504    0.5714    0.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -0.9832    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072   -1.0074   -1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3023    0.5387   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859   -1.6010   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -2.0475   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8122   -0.0940    1.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358    0.4775    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172   -0.7726   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994    0.5503   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3808   -2.3186   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -2.3881   -2.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834   -1.6798   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -0.0477   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779   -1.2846    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623    0.4985    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8706    0.8413   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    1.7425    0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6534    2.1721    1.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  1
 10 35  1  0
 11 36  1  0
 11 37  1  0
 12 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 18 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6S,8Z)-6-Hydroxy-3-oxotetradecenoate	Generator
(6S,8Z)-6-Hydroxy-3-oxotetradec-8-enoate	Generator, HMDB
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid	Generator
(6S,8Z)-6-Hydroxy-3-oxotetradec-8-enoic acid	Generator, HMDB
6S-Hydroxy-3-oxotetradec-8Z-enoic acid	Generator, HMDB
6S-Hydroxy-3-oxotetradec-8Z-enoate	HMDB
3-Oxo-6(S)-hydroxytetradec-8-cis-enoic acid	Generator, HMDB
3-Oxo-6(S)-hydroxytetradec-8-cis-enoate	Generator, HMDB
3-Oxo-6(S)-hydroxytetradec-8Z-enoic acid	Generator, HMDB
3-Oxo-6(S)-hydroxytetradec-8Z-enoate	Generator, HMDB
3-Oxo-6(S)-hydroxy-tetradec-8-cis-enoic acid	HMDB
3-Oxo-6(S)-hydroxy-tetradec-8-cis-enoate	Generator, HMDB
3-Oxo-6(S)-hydroxy-tetradec-8Z-enoic acid	Generator, HMDB
3-Oxo-6(S)-hydroxy-tetradec-8Z-enoate	Generator, HMDB

Chemical Formula

C₁₄H₂₄O₄

Average Molecular Weight

256.342

Monoisotopic Molecular Weight

256.167459253

IUPAC Name

(6S,8Z)-6-hydroxy-3-oxotetradec-8-enoic acid

Traditional Name

(6S,8Z)-6-hydroxy-3-oxotetradec-8-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C[C@@H](O)CCC(=O)CC(O)=O

InChI Identifier

InChI=1S/C14H24O4/c1-2-3-4-5-6-7-8-12(15)9-10-13(16)11-14(17)18/h6-7,12,15H,2-5,8-11H2,1H3,(H,17,18)/b7-6-/t12-/m1/s1

InChI Key

JVEAMJNRAYIMIF-ZHRWSRJISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Keto fatty acid
Hydroxy fatty acid
Beta-keto acid
1,3-dicarbonyl compound
Unsaturated fatty acid
Keto acid
Beta-hydroxy ketone
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

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	15 g/l	ALOGPS
LogP	-0.04	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.74	ALOGPS
logP	2.95	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	71.36 m³·mol⁻¹	ChemAxon
Polarizability	28.82 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
DeepCCS	[M+H]+	168.506	30932474
DeepCCS	[M-H]-	166.148	30932474
DeepCCS	[M-2H]-	199.034	30932474
DeepCCS	[M+Na]+	174.6	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid	CCCCC\C=C/C[C@@H](O)CCC(=O)CC(O)=O	3447.7	Standard polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid	CCCCC\C=C/C[C@@H](O)CCC(=O)CC(O)=O	1899.7	Standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid	CCCCC\C=C/C[C@@H](O)CCC(=O)CC(O)=O	2085.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,1TMS,isomer #1	CCCCC/C=C\C[C@H](CCC(=O)CC(=O)O)O[Si](C)(C)C	2082.2	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,1TMS,isomer #2	CCCCC/C=C\C[C@@H](O)CCC(=O)CC(=O)O[Si](C)(C)C	2055.7	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,1TMS,isomer #3	CCCCC/C=C\C[C@@H](O)CCC(=CC(=O)O)O[Si](C)(C)C	2214.4	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,1TMS,isomer #4	CCCCC/C=C\C[C@@H](O)CC=C(CC(=O)O)O[Si](C)(C)C	2177.6	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,2TMS,isomer #1	CCCCC/C=C\C[C@H](CCC(=O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2137.1	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,2TMS,isomer #2	CCCCC/C=C\C[C@H](CCC(=CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2257.0	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,2TMS,isomer #3	CCCCC/C=C\C[C@H](CC=C(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2192.8	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,2TMS,isomer #4	CCCCC/C=C\C[C@@H](O)CCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2205.8	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,2TMS,isomer #5	CCCCC/C=C\C[C@@H](O)CC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2179.9	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,3TMS,isomer #1	CCCCC/C=C\C[C@H](CCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2223.2	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,3TMS,isomer #1	CCCCC/C=C\C[C@H](CCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2237.4	Standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,3TMS,isomer #1	CCCCC/C=C\C[C@H](CCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2133.8	Standard polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,3TMS,isomer #2	CCCCC/C=C\C[C@H](CC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2189.8	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,3TMS,isomer #2	CCCCC/C=C\C[C@H](CC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2209.4	Standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,3TMS,isomer #2	CCCCC/C=C\C[C@H](CC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2133.1	Standard polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,1TBDMS,isomer #1	CCCCC/C=C\C[C@H](CCC(=O)CC(=O)O)O[Si](C)(C)C(C)(C)C	2303.4	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,1TBDMS,isomer #2	CCCCC/C=C\C[C@@H](O)CCC(=O)CC(=O)O[Si](C)(C)C(C)(C)C	2274.6	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,1TBDMS,isomer #3	CCCCC/C=C\C[C@@H](O)CCC(=CC(=O)O)O[Si](C)(C)C(C)(C)C	2454.0	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,1TBDMS,isomer #4	CCCCC/C=C\C[C@@H](O)CC=C(CC(=O)O)O[Si](C)(C)C(C)(C)C	2402.6	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,2TBDMS,isomer #1	CCCCC/C=C\C[C@H](CCC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2588.6	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,2TBDMS,isomer #2	CCCCC/C=C\C[C@H](CCC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2724.8	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,2TBDMS,isomer #3	CCCCC/C=C\C[C@H](CC=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2647.2	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,2TBDMS,isomer #4	CCCCC/C=C\C[C@@H](O)CCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2622.0	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,2TBDMS,isomer #5	CCCCC/C=C\C[C@@H](O)CC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2619.1	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,3TBDMS,isomer #1	CCCCC/C=C\C[C@H](CCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2878.4	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,3TBDMS,isomer #1	CCCCC/C=C\C[C@H](CCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2753.1	Standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,3TBDMS,isomer #1	CCCCC/C=C\C[C@H](CCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2466.7	Standard polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,3TBDMS,isomer #2	CCCCC/C=C\C[C@H](CC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2882.8	Semi standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,3TBDMS,isomer #2	CCCCC/C=C\C[C@H](CC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2748.3	Standard non polar	33892256
(6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid,3TBDMS,isomer #2	CCCCC/C=C\C[C@H](CC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2462.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid 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 - (6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid 10V, Positive-QTOF	splash10-00di-0900000000-b85289bb063f622b0b7f	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid 20V, Positive-QTOF	splash10-0a4i-1900000000-a5281b813fb1f2e0a5e7	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid 40V, Positive-QTOF	splash10-0fe1-9200000000-0d799ceb8286c28bbdf4	2018-11-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid 10V, Negative-QTOF	splash10-0a4r-0090000000-8794183b4cd65579b9af	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid 20V, Negative-QTOF	splash10-0a4i-9230000000-4a0a66a214cfa435f151	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid 40V, Negative-QTOF	splash10-0a4i-9200000000-ebc3bd4636c6dbd346db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid 10V, Positive-QTOF	splash10-0a4r-2590000000-9f8e6bcb024e05e4b413	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid 20V, Positive-QTOF	splash10-06dj-8910000000-80f0f44e21d152495ad8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid 40V, Positive-QTOF	splash10-0a4i-9200000000-4bb6d233b96297139ec9	2021-09-22	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134819282

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 (6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid (HMDB0062364)

MOL for HMDB0062364 ((6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

3D MOL for HMDB0062364 ((6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

3D SDF for HMDB0062364 ((6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

3D-SDF for HMDB0062364 ((6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

PDB for HMDB0062364 ((6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

3D PDB for HMDB0062364 ((6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

SMILES for HMDB0062364 ((6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

INCHI for HMDB0062364 ((6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

Structure for HMDB0062364 ((6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

3D Structure for HMDB0062364 ((6S,8Z)-6-Hydroxy-3-oxotetradecenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra