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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-21 06:06:03 UTC

Update Date

2021-09-14 15:48:01 UTC

HMDB ID

HMDB0062365

Secondary Accession Numbers

HMDB62365

Metabolite Identification

Common Name

(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid

Description

(8R,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoic 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 (8R,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoic 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

HMDB0062365
     RDKit          3D
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid
 46 45  0  0  0  0  0  0  0  0999 V2000
   -7.7009    0.3977    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4397   -0.4332   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    0.3732   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -0.3718   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -0.7994    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.4120    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    0.7482    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -0.0005    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    0.8061    0.4277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5810    1.9381    1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -0.1119    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.3274   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290   -0.6071   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.0988   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117   -0.9730   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -1.9413   -1.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2209   -0.6386    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1197    0.0069   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    0.1919   -1.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830    0.3944   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397    1.1120    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5511   -0.2818    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8315    1.0297   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643   -0.6420    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6782   -1.3174   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    1.3352   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509    0.6757   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -1.2424   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    0.3801   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -1.4546    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -1.4760    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    1.0423    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    1.6862    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -0.9631    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -0.1895    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.1507   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    1.8813    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -1.1556    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    1.3721   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.7118   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -1.6205   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    0.9239   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -0.0313    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064   -1.6136    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164   -0.0716    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581    0.5618    0.4881 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  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
M  END

                        
  Mrv1652306271818392D          

 20 19  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  0  0  0  0  0  0  0  0  0  0
   14.5675   -8.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8583   -8.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3962   -8.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1106   -8.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8260   -8.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5404   -8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2549   -8.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9720   -8.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4267   -8.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1412   -8.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1412   -9.3128    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
 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
 10 11  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062365

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O4/c1-2-3-4-5-6-7-10-14(17)11-8-9-12-15(18)13-16(19)20/h6-8,11,14,17H,2-5,9-10,12-13H2,1H3,(H,19,20)/b7-6-,11-8+/t14-/m1/s1

> <INCHI_KEY>
NWVJXHCRPZDUPG-WYGAFBEVSA-N

> <FORMULA>
C16H26O4

> <MOLECULAR_WEIGHT>
282.38

> <EXACT_MASS>
282.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
32.288216508342124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E,8R,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoic acid

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.6346450359999993

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.009178009112986

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.251338093783978

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6527616337236473

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
81.52550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,8R,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062365
     RDKit          3D
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid
 46 45  0  0  0  0  0  0  0  0999 V2000
   -7.7009    0.3977    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4397   -0.4332   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    0.3732   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -0.3718   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -0.7994    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.4120    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    0.7482    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -0.0005    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    0.8061    0.4277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5810    1.9381    1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -0.1119    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.3274   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290   -0.6071   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.0988   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117   -0.9730   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -1.9413   -1.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2209   -0.6386    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1197    0.0069   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    0.1919   -1.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830    0.3944   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397    1.1120    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5511   -0.2818    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8315    1.0297   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643   -0.6420    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6782   -1.3174   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    1.3352   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509    0.6757   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -1.2424   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    0.3801   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -1.4546    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -1.4760    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    1.0423    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    1.6862    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -0.9631    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -0.1895    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.1507   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    1.8813    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -1.1556    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    1.3721   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.7118   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -1.6205   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    0.9239   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -0.0313    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064   -1.6136    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164   -0.0716    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581    0.5618    0.4881 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  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  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      27.193 -15.846   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.869 -15.072   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.740 -15.844   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.073 -15.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.409 -15.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.742 -15.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.076 -15.843   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.414 -15.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.197 -15.074   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.530 -15.844   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      24.530 -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   18                                                       
CONECT   10   12   11                                                       
CONECT   11   10   19                                                       
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   19                                                       
CONECT   19   18   20   11                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0062365
HETATM    1  C1  UNL     1      -7.701   0.398   0.074  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.440  -0.433  -0.077  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.394   0.373  -0.801  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.109  -0.372  -1.011  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.503  -0.799   0.308  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.248   0.412   1.111  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.051   0.748   1.506  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.847  -0.000   1.216  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.181   0.806   0.428  1.00  0.00           C  
HETATM   10  O1  UNL     1       0.581   1.938   1.112  1.00  0.00           O  
HETATM   11  C10 UNL     1       1.300  -0.112   0.102  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.394   0.327  -0.523  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.529  -0.607  -0.852  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.759  -0.099  -0.155  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.912  -0.973  -0.440  1.00  0.00           C  
HETATM   16  O2  UNL     1       5.752  -1.941  -1.160  1.00  0.00           O  
HETATM   17  C15 UNL     1       7.221  -0.639   0.163  1.00  0.00           C  
HETATM   18  C16 UNL     1       8.120   0.007  -0.819  1.00  0.00           C  
HETATM   19  O3  UNL     1       7.710   0.192  -1.981  1.00  0.00           O  
HETATM   20  O4  UNL     1       9.383   0.394  -0.456  1.00  0.00           O  
HETATM   21  H1  UNL     1      -7.640   1.112   0.919  1.00  0.00           H  
HETATM   22  H2  UNL     1      -8.551  -0.282   0.151  1.00  0.00           H  
HETATM   23  H3  UNL     1      -7.832   1.030  -0.844  1.00  0.00           H  
HETATM   24  H4  UNL     1      -6.064  -0.642   0.950  1.00  0.00           H  
HETATM   25  H5  UNL     1      -6.678  -1.317  -0.668  1.00  0.00           H  
HETATM   26  H6  UNL     1      -5.156   1.335  -0.296  1.00  0.00           H  
HETATM   27  H7  UNL     1      -5.751   0.676  -1.821  1.00  0.00           H  
HETATM   28  H8  UNL     1      -4.227  -1.242  -1.692  1.00  0.00           H  
HETATM   29  H9  UNL     1      -3.397   0.380  -1.467  1.00  0.00           H  
HETATM   30  H10 UNL     1      -2.637  -1.455   0.159  1.00  0.00           H  
HETATM   31  H11 UNL     1      -4.254  -1.476   0.831  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.134   1.042   1.384  1.00  0.00           H  
HETATM   33  H13 UNL     1      -1.987   1.686   2.108  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.911  -0.963   0.740  1.00  0.00           H  
HETATM   35  H15 UNL     1      -0.315  -0.190   2.211  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.243   1.151  -0.541  1.00  0.00           H  
HETATM   37  H17 UNL     1       1.514   1.881   1.448  1.00  0.00           H  
HETATM   38  H18 UNL     1       1.254  -1.156   0.363  1.00  0.00           H  
HETATM   39  H19 UNL     1       2.426   1.372  -0.777  1.00  0.00           H  
HETATM   40  H20 UNL     1       3.652  -0.712  -1.936  1.00  0.00           H  
HETATM   41  H21 UNL     1       3.324  -1.621  -0.452  1.00  0.00           H  
HETATM   42  H22 UNL     1       5.010   0.924  -0.501  1.00  0.00           H  
HETATM   43  H23 UNL     1       4.563  -0.031   0.937  1.00  0.00           H  
HETATM   44  H24 UNL     1       7.706  -1.614   0.447  1.00  0.00           H  
HETATM   45  H25 UNL     1       7.116  -0.072   1.107  1.00  0.00           H  
HETATM   46  H26 UNL     1       9.658   0.562   0.488  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5   28   29
CONECT    5    6   30   31
CONECT    6    7    7   32
CONECT    7    8   33
CONECT    8    9   34   35
CONECT    9   10   11   36
CONECT   10   37
CONECT   11   12   12   38
CONECT   12   13   39
CONECT   13   14   40   41
CONECT   14   15   42   43
CONECT   15   16   16   17
CONECT   17   18   44   45
CONECT   18   19   19   20
CONECT   20   46
END

HMDB0062365
     RDKit          3D
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid
 46 45  0  0  0  0  0  0  0  0999 V2000
   -7.7009    0.3977    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4397   -0.4332   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    0.3732   -0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -0.3718   -1.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026   -0.7994    0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2483    0.4120    1.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    0.7482    1.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -0.0005    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    0.8061    0.4277 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5810    1.9381    1.1118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004   -0.1119    0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944    0.3274   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5290   -0.6071   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7587   -0.0988   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9117   -0.9730   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517   -1.9413   -1.1604 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2209   -0.6386    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1197    0.0069   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105    0.1919   -1.9811 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3830    0.3944   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6397    1.1120    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5511   -0.2818    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8315    1.0297   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0643   -0.6420    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6782   -1.3174   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1559    1.3352   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7509    0.6757   -1.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266   -1.2424   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970    0.3801   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6370   -1.4546    0.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539   -1.4760    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1341    1.0423    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9869    1.6862    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -0.9631    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -0.1895    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    1.1507   -0.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    1.8813    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -1.1556    0.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    1.3721   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -0.7118   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243   -1.6205   -0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0104    0.9239   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635   -0.0313    0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064   -1.6136    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1164   -0.0716    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581    0.5618    0.4881 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  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 13 41  1  0
 14 42  1  0
 14 43  1  0
 17 44  1  0
 17 45  1  0
 20 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(6E,8R,10Z)-8-Hydroxy-3-oxohexadecadienoate	Generator
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid	HMDB
(6E,8R,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoic acid	HMDB
(6E,8R,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoate	Generator, HMDB
8R-hydroxy-3-oxohexadeca-6E,10E-dienoic acid	HMDB
8R-hydroxy-3-oxohexadeca-6E,10E-dienoate	Generator, HMDB
3-Oxo-8(R)-hydroxyhexadeca-6E,10Z-dienoic acid	Generator, HMDB
3-Oxo-8(R)-hydroxyhexadeca-6E,10Z-dienoate	Generator, HMDB
3-Oxo-8(R)-hydroxy-hexadeca-6E,10Z-dienoic acid	Generator, HMDB
3-Oxo-8(R)-hydroxy-hexadeca-6E,10Z-dienoate	HMDB

Chemical Formula

C₁₆H₂₆O₄

Average Molecular Weight

282.38

Monoisotopic Molecular Weight

282.183109317

IUPAC Name

(6E,8R,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoic acid

Traditional Name

(6E,8R,10Z)-8-hydroxy-3-oxohexadeca-6,10-dienoic acid

CAS Registry Number

2190485-67-5

SMILES

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

InChI Identifier

InChI=1S/C16H26O4/c1-2-3-4-5-6-7-10-14(17)11-8-9-12-15(18)13-16(19)20/h6-8,11,14,17H,2-5,9-10,12-13H2,1H3,(H,19,20)/b7-6-,11-8+/t14-/m1/s1

InChI Key

NWVJXHCRPZDUPG-WYGAFBEVSA-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	3.45	ALOGPS
logP	3.63	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-1.7	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	12	ChemAxon
Refractivity	81.53 m³·mol⁻¹	ChemAxon
Polarizability	32.29 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]+	179.473	30932474
DeepCCS	[M-H]-	177.115	30932474
DeepCCS	[M-2H]-	210.002	30932474
DeepCCS	[M+Na]+	185.567	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid	CCCCC\C=C/C[C@@H](O)\C=C\CCC(=O)CC(O)=O	3747.6	Standard polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid	CCCCC\C=C/C[C@@H](O)\C=C\CCC(=O)CC(O)=O	2080.9	Standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid	CCCCC\C=C/C[C@@H](O)\C=C\CCC(=O)CC(O)=O	2284.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,1TMS,isomer #1	CCCCC/C=C\C[C@H](/C=C/CCC(=O)CC(=O)O)O[Si](C)(C)C	2279.7	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,1TMS,isomer #2	CCCCC/C=C\C[C@@H](O)/C=C/CCC(=O)CC(=O)O[Si](C)(C)C	2238.6	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,1TMS,isomer #3	CCCCC/C=C\C[C@@H](O)/C=C/CCC(=CC(=O)O)O[Si](C)(C)C	2407.1	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,1TMS,isomer #4	CCCCC/C=C\C[C@@H](O)/C=C/CC=C(CC(=O)O)O[Si](C)(C)C	2373.2	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,2TMS,isomer #1	CCCCC/C=C\C[C@H](/C=C/CCC(=O)CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2304.4	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,2TMS,isomer #2	CCCCC/C=C\C[C@H](/C=C/CCC(=CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2441.7	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,2TMS,isomer #3	CCCCC/C=C\C[C@H](/C=C/CC=C(CC(=O)O)O[Si](C)(C)C)O[Si](C)(C)C	2418.7	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,2TMS,isomer #4	CCCCC/C=C\C[C@@H](O)/C=C/CCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2367.2	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,2TMS,isomer #5	CCCCC/C=C\C[C@@H](O)/C=C/CC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2349.9	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,3TMS,isomer #1	CCCCC/C=C\C[C@H](/C=C/CCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2388.1	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,3TMS,isomer #1	CCCCC/C=C\C[C@H](/C=C/CCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2379.4	Standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,3TMS,isomer #1	CCCCC/C=C\C[C@H](/C=C/CCC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2280.6	Standard polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,3TMS,isomer #2	CCCCC/C=C\C[C@H](/C=C/CC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2406.6	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,3TMS,isomer #2	CCCCC/C=C\C[C@H](/C=C/CC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2383.3	Standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,3TMS,isomer #2	CCCCC/C=C\C[C@H](/C=C/CC=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	2351.7	Standard polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,1TBDMS,isomer #1	CCCCC/C=C\C[C@H](/C=C/CCC(=O)CC(=O)O)O[Si](C)(C)C(C)(C)C	2512.8	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,1TBDMS,isomer #2	CCCCC/C=C\C[C@@H](O)/C=C/CCC(=O)CC(=O)O[Si](C)(C)C(C)(C)C	2473.6	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,1TBDMS,isomer #3	CCCCC/C=C\C[C@@H](O)/C=C/CCC(=CC(=O)O)O[Si](C)(C)C(C)(C)C	2647.7	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,1TBDMS,isomer #4	CCCCC/C=C\C[C@@H](O)/C=C/CC=C(CC(=O)O)O[Si](C)(C)C(C)(C)C	2611.0	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,2TBDMS,isomer #1	CCCCC/C=C\C[C@H](/C=C/CCC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2766.6	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,2TBDMS,isomer #2	CCCCC/C=C\C[C@H](/C=C/CCC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2923.3	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,2TBDMS,isomer #3	CCCCC/C=C\C[C@H](/C=C/CC=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2879.5	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,2TBDMS,isomer #4	CCCCC/C=C\C[C@@H](O)/C=C/CCC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2800.0	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,2TBDMS,isomer #5	CCCCC/C=C\C[C@@H](O)/C=C/CC=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2802.2	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,3TBDMS,isomer #1	CCCCC/C=C\C[C@H](/C=C/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	3063.4	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,3TBDMS,isomer #1	CCCCC/C=C\C[C@H](/C=C/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	2887.0	Standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,3TBDMS,isomer #1	CCCCC/C=C\C[C@H](/C=C/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	2549.9	Standard polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,3TBDMS,isomer #2	CCCCC/C=C\C[C@H](/C=C/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	3115.3	Semi standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,3TBDMS,isomer #2	CCCCC/C=C\C[C@H](/C=C/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	2917.6	Standard non polar	33892256
(6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid,3TBDMS,isomer #2	CCCCC/C=C\C[C@H](/C=C/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	2592.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic 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 - (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid 10V, Positive-QTOF	splash10-014i-0090000000-f6e80faebc9ac799bf18	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid 20V, Positive-QTOF	splash10-014j-4390000000-bf3002c8a9c6cbe36cc1	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid 40V, Positive-QTOF	splash10-052f-9200000000-2798c8167dae97e5bb55	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid 10V, Negative-QTOF	splash10-001r-0090000000-630fdcd0adeb266d72bc	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid 20V, Negative-QTOF	splash10-05n0-3090000000-0e9253836c513f0038e0	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid 40V, Negative-QTOF	splash10-0a4l-9420000000-8411d922af435d1474a3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid 10V, Positive-QTOF	splash10-014i-0290000000-c479b4719302779e771b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid 20V, Positive-QTOF	splash10-0a4j-5910000000-dff5693220b859bae1e2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid 40V, Positive-QTOF	splash10-0a59-9200000000-0d01e64262f491540d15	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid 10V, Negative-QTOF	splash10-001i-2090000000-e5a9fe028486681177bf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid 20V, Negative-QTOF	splash10-0a4i-9050000000-306b5770ee128260afe3	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid 40V, Negative-QTOF	splash10-0a4l-9510000000-a751b90e9d172f1c8191	2021-09-25	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

134819283

PDB ID

Not Available

ChEBI ID

143995

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 (6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid (HMDB0062365)

MOL for HMDB0062365 ((6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

3D MOL for HMDB0062365 ((6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

3D SDF for HMDB0062365 ((6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

3D-SDF for HMDB0062365 ((6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

PDB for HMDB0062365 ((6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

3D PDB for HMDB0062365 ((6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

SMILES for HMDB0062365 ((6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

INCHI for HMDB0062365 ((6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

Structure for HMDB0062365 ((6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

3D Structure for HMDB0062365 ((6E,8R,10Z)-8-hydroxy-3-oxohexadecadienoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra