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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:57:28 UTC

Update Date

2022-03-07 02:56:57 UTC

HMDB ID

HMDB0041287

Secondary Accession Numbers

HMDB41287

Metabolite Identification

Common Name

16-Hydroxy-10-oxohexadecanoic acid

Description

16-Hydroxy-10-oxohexadecanoic acid, also known as 10-oxo-16-hydroxyhexadecanoic 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. Based on a literature review a small amount of articles have been published on 16-Hydroxy-10-oxohexadecanoic acid.

Structure

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

HMDB0041287
     RDKit          3D
16-Hydroxy-10-oxohexadecanoic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.8972    1.3578   -0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9644    1.5883    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    2.5931    0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155    0.9538    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.0395    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    0.6450   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855   -0.3405   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -1.0221    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -1.9768   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -1.2753   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -0.2551   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    0.4790   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    0.9812   -2.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    0.6247   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -0.5135   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -0.7633   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -1.0461    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    0.0088    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    1.2546    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743    1.8820    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537    2.3835    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    0.4460    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    1.6947    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -0.8344    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -0.5404    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3954    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.2713   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -1.1333   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    0.2466   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -0.3431    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -1.6354    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -2.3885    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -2.7823   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -2.0532   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.8489   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -0.7776    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    0.4476    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    1.6373   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.6015    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -0.5339   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -1.4431   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323   -1.6566   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712    0.0694   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -1.9629    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4217   -1.4677    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951    0.2367    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564   -0.4567    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936    1.9466    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1570    0.9429    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3603    2.4029   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
M  END

  Mrv0541 05061312322D          

 20 19  0  0  0  0            999 V2000
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9697    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5421    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  2  0  0  0  0
 20 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041287

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCC(=O)CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h17H,1-14H2,(H,19,20)

> <INCHI_KEY>
ZNMHENLYDLACAS-UHFFFAOYSA-N

> <FORMULA>
C16H30O4

> <MOLECULAR_WEIGHT>
286.407

> <EXACT_MASS>
286.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.034772160817916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-hydroxy-10-oxohexadecanoic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.640686435666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.843942772674183

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.021116919159136

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922575544129084

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
79.65369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-hydroxy-10-oxohexadecanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0041287
     RDKit          3D
16-Hydroxy-10-oxohexadecanoic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.8972    1.3578   -0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9644    1.5883    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    2.5931    0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155    0.9538    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.0395    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    0.6450   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855   -0.3405   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -1.0221    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -1.9768   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -1.2753   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -0.2551   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    0.4790   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    0.9812   -2.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    0.6247   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -0.5135   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -0.7633   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -1.0461    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    0.0088    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    1.2546    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743    1.8820    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537    2.3835    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    0.4460    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    1.6947    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -0.8344    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -0.5404    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3954    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.2713   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -1.1333   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    0.2466   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -0.3431    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -1.6354    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -2.3885    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -2.7823   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -2.0532   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.8489   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -0.7776    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    0.4476    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    1.6373   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.6015    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -0.5339   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -1.4431   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323   -1.6566   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712    0.0694   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -1.9629    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4217   -1.4677    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951    0.2367    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564   -0.4567    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936    1.9466    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1570    0.9429    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3603    2.4029   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.211   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.544   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.877   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.878   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.876   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.543   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.212   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.209   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.545   0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      12.209  -1.540   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -1.127   0.000   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.206   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    9                                                       
CONECT    5    6    8                                                       
CONECT    6    5   10                                                       
CONECT    7    3   11                                                       
CONECT    8    5   12                                                       
CONECT    9    4   13                                                       
CONECT   10    6   14                                                       
CONECT   11    7   15                                                       
CONECT   12    8   15                                                       
CONECT   13    9   16                                                       
CONECT   14   10   17                                                       
CONECT   15   11   12   18                                                  
CONECT   16   13   19   20                                                  
CONECT   17   14                                                            
CONECT   18   15                                                            
CONECT   19   16                                                            
CONECT   20   16                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   38    0
END

COMPND    HMDB0041287
HETATM    1  O1  UNL     1       6.897   1.358  -0.947  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.964   1.588   0.271  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.882   2.593   0.649  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.216   0.954   1.353  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.206  -0.039   0.840  1.00  0.00           C  
HETATM    6  C4  UNL     1       4.195   0.645  -0.022  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.185  -0.340  -0.563  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.434  -1.022   0.541  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.438  -1.977  -0.073  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.453  -1.275  -0.963  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.328  -0.255  -0.157  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.306   0.479  -0.963  1.00  0.00           C  
HETATM   13  O3  UNL     1      -1.086   0.981  -2.031  1.00  0.00           O  
HETATM   14  C11 UNL     1      -2.739   0.625  -0.423  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.461  -0.513  -1.030  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.879  -0.763  -0.821  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.361  -1.046   0.528  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.289   0.009   1.550  1.00  0.00           C  
HETATM   19  C16 UNL     1      -6.078   1.255   1.219  1.00  0.00           C  
HETATM   20  O4  UNL     1      -5.674   1.882   0.076  1.00  0.00           O  
HETATM   21  H1  UNL     1       8.854   2.383   0.495  1.00  0.00           H  
HETATM   22  H2  UNL     1       6.971   0.446   2.009  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.614   1.695   1.962  1.00  0.00           H  
HETATM   24  H4  UNL     1       5.766  -0.834   0.277  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.706  -0.540   1.706  1.00  0.00           H  
HETATM   26  H6  UNL     1       3.637   1.395   0.624  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.624   1.271  -0.827  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.663  -1.133  -1.169  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.519   0.247  -1.232  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.951  -0.343   1.270  1.00  0.00           H  
HETATM   31  H11 UNL     1       3.159  -1.635   1.163  1.00  0.00           H  
HETATM   32  H12 UNL     1       0.842  -2.389   0.790  1.00  0.00           H  
HETATM   33  H13 UNL     1       1.988  -2.782  -0.591  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.249  -2.053  -1.378  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.982  -0.849  -1.823  1.00  0.00           H  
HETATM   36  H16 UNL     1      -0.749  -0.778   0.722  1.00  0.00           H  
HETATM   37  H17 UNL     1       0.452   0.448   0.270  1.00  0.00           H  
HETATM   38  H18 UNL     1      -3.106   1.637  -0.695  1.00  0.00           H  
HETATM   39  H19 UNL     1      -2.588   0.601   0.662  1.00  0.00           H  
HETATM   40  H20 UNL     1      -3.292  -0.534  -2.169  1.00  0.00           H  
HETATM   41  H21 UNL     1      -2.823  -1.443  -0.745  1.00  0.00           H  
HETATM   42  H22 UNL     1      -5.232  -1.657  -1.483  1.00  0.00           H  
HETATM   43  H23 UNL     1      -5.471   0.069  -1.321  1.00  0.00           H  
HETATM   44  H24 UNL     1      -4.805  -1.963   0.973  1.00  0.00           H  
HETATM   45  H25 UNL     1      -6.422  -1.468   0.489  1.00  0.00           H  
HETATM   46  H26 UNL     1      -4.295   0.237   1.934  1.00  0.00           H  
HETATM   47  H27 UNL     1      -5.856  -0.457   2.470  1.00  0.00           H  
HETATM   48  H28 UNL     1      -5.994   1.947   2.100  1.00  0.00           H  
HETATM   49  H29 UNL     1      -7.157   0.943   1.064  1.00  0.00           H  
HETATM   50  H30 UNL     1      -6.360   2.403  -0.382  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   34   35
CONECT   11   12   36   37
CONECT   12   13   13   14
CONECT   14   15   38   39
CONECT   15   16   40   41
CONECT   16   17   42   43
CONECT   17   18   44   45
CONECT   18   19   46   47
CONECT   19   20   48   49
CONECT   20   50
END

HMDB0041287
     RDKit          3D
16-Hydroxy-10-oxohexadecanoic acid
 50 49  0  0  0  0  0  0  0  0999 V2000
    6.8972    1.3578   -0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9644    1.5883    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8819    2.5931    0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2155    0.9538    1.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -0.0395    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    0.6450   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855   -0.3405   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4344   -1.0221    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4384   -1.9768   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -1.2753   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -0.2551   -0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    0.4790   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0861    0.9812   -2.0313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7394    0.6247   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -0.5135   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786   -0.7633   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3614   -1.0461    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    0.0088    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    1.2546    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6743    1.8820    0.0765 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537    2.3835    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    0.4460    2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    1.6947    1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -0.8344    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064   -0.5404    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3954    0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6244    1.2713   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -1.1333   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    0.2466   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508   -0.3431    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -1.6354    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417   -2.3885    0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879   -2.7823   -0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -2.0532   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9822   -0.8489   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7487   -0.7776    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    0.4476    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    1.6373   -0.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875    0.6015    0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2917   -0.5339   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -1.4431   -0.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2323   -1.6566   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4712    0.0694   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051   -1.9629    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4217   -1.4677    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951    0.2367    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8564   -0.4567    2.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936    1.9466    2.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1570    0.9429    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3603    2.4029   -0.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 16 43  1  0
 17 44  1  0
 17 45  1  0
 18 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10-oxo-16-Hydroxyhexadecanoic acid	ChEBI
10-oxo-16-Hydroxyhexadecanoate	Generator
16-Hydroxy-10-oxohexadecanoate	Generator

Chemical Formula

C₁₆H₃₀O₄

Average Molecular Weight

286.407

Monoisotopic Molecular Weight

286.214409448

IUPAC Name

16-hydroxy-10-oxohexadecanoic acid

Traditional Name

16-hydroxy-10-oxohexadecanoic acid

CAS Registry Number

53833-25-3

SMILES

OCCCCCCC(=O)CCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C16H30O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h17H,1-14H2,(H,19,20)

InChI Key

ZNMHENLYDLACAS-UHFFFAOYSA-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
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Adiposome (HMDB: HMDB0041287)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0041287)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041287)

Source

Endogenous

Endogenous (HMDB: HMDB0041287)

Plant

Plant (HMDB: HMDB0041287)

Animal

Animal (HMDB: HMDB0041287)

Exogenous

Food

Food (HMDB: HMDB0041287)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Exogenous (HMDB: HMDB0041287)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041287)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041287)

Lipid metabolism pathway (HMDB: HMDB0041287)

Cellular process

Cell signaling (HMDB: HMDB0041287)

Biochemical process

Lipid transport (HMDB: HMDB0041287)

Role

Biological role

Energy source (HMDB: HMDB0041287)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0041287)

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	134.4 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	3.53	ALOGPS
logP	3.64	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	5.02	ChemAxon
pKa (Strongest Basic)	-2	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	15	ChemAxon
Refractivity	79.65 m³·mol⁻¹	ChemAxon
Polarizability	35.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	173.379	31661259
DarkChem	[M-H]-	172.245	31661259
DeepCCS	[M+H]+	175.552	30932474
DeepCCS	[M-H]-	171.532	30932474
DeepCCS	[M-2H]-	208.88	30932474
DeepCCS	[M+Na]+	184.698	30932474
AllCCS	[M+H]+	173.1	32859911
AllCCS	[M+H-H2O]+	170.1	32859911
AllCCS	[M+NH4]+	175.8	32859911
AllCCS	[M+Na]+	176.6	32859911
AllCCS	[M-H]-	174.8	32859911
AllCCS	[M+Na-2H]-	175.8	32859911
AllCCS	[M+HCOO]-	177.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
16-Hydroxy-10-oxohexadecanoic acid	OCCCCCCC(=O)CCCCCCCCC(O)=O	3677.8	Standard polar	33892256
16-Hydroxy-10-oxohexadecanoic acid	OCCCCCCC(=O)CCCCCCCCC(O)=O	2260.3	Standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid	OCCCCCCC(=O)CCCCCCCCC(O)=O	2402.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
16-Hydroxy-10-oxohexadecanoic acid,1TMS,isomer #1	C[Si](C)(C)OCCCCCCC(=O)CCCCCCCCC(=O)O	2484.2	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,1TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCCCCCC(=O)CCCCCCO	2448.4	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,1TMS,isomer #3	C[Si](C)(C)OC(=CCCCCCCCC(=O)O)CCCCCCO	2562.2	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,1TMS,isomer #4	C[Si](C)(C)OC(=CCCCCCO)CCCCCCCCC(=O)O	2562.5	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,2TMS,isomer #1	C[Si](C)(C)OCCCCCCC(=O)CCCCCCCCC(=O)O[Si](C)(C)C	2530.0	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,2TMS,isomer #2	C[Si](C)(C)OCCCCCCC(=CCCCCCCCC(=O)O)O[Si](C)(C)C	2604.9	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,2TMS,isomer #3	C[Si](C)(C)OCCCCCC=C(CCCCCCCCC(=O)O)O[Si](C)(C)C	2605.6	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,2TMS,isomer #4	C[Si](C)(C)OC(=O)CCCCCCCCC(=CCCCCCO)O[Si](C)(C)C	2578.4	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,2TMS,isomer #5	C[Si](C)(C)OC(=O)CCCCCCCC=C(CCCCCCO)O[Si](C)(C)C	2573.7	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,3TMS,isomer #1	C[Si](C)(C)OCCCCCCC(=CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2636.3	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,3TMS,isomer #1	C[Si](C)(C)OCCCCCCC(=CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2603.3	Standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,3TMS,isomer #2	C[Si](C)(C)OCCCCCC=C(CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2641.0	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,3TMS,isomer #2	C[Si](C)(C)OCCCCCC=C(CCCCCCCCC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2603.3	Standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCC(=O)CCCCCCCCC(=O)O	2744.8	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCC(=O)CCCCCCO	2709.1	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CCCCCCCCC(=O)O)CCCCCCO	2788.2	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CCCCCCO)CCCCCCCCC(=O)O	2790.4	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCC(=O)CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3057.1	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCCCCCC(=CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3110.9	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCCCCCC=C(CCCCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C	3114.4	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCCC(=CCCCCCO)O[Si](C)(C)C(C)(C)C	3065.5	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CCCCCCCC=C(CCCCCCO)O[Si](C)(C)C(C)(C)C	3056.3	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCC(=CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3358.5	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCCCCCCC(=CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3048.6	Standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCCCCC=C(CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3359.4	Semi standard non polar	33892256
16-Hydroxy-10-oxohexadecanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCCCCCC=C(CCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3048.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Hydroxy-10-oxohexadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-2910000000-a8f75a7ca7cb266689d1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Hydroxy-10-oxohexadecanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-0ab9-3491100000-328013b83611fc7bc50a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Hydroxy-10-oxohexadecanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 16-Hydroxy-10-oxohexadecanoic 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 - 16-Hydroxy-10-oxohexadecanoic acid 10V, Positive-QTOF	splash10-014i-0090000000-713f9e806d18083c376a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-10-oxohexadecanoic acid 20V, Positive-QTOF	splash10-0gb9-3690000000-d6bd2e59de1a80194dbd	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-10-oxohexadecanoic acid 40V, Positive-QTOF	splash10-05ne-9630000000-9d1bc6299acbe1d6d32e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-10-oxohexadecanoic acid 10V, Negative-QTOF	splash10-000i-0090000000-048607dab84be132a6e9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-10-oxohexadecanoic acid 20V, Negative-QTOF	splash10-00kr-0390000000-677c5a481dadc7ce0998	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-10-oxohexadecanoic acid 40V, Negative-QTOF	splash10-052f-9810000000-266df2ddb7485811203a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-10-oxohexadecanoic acid 10V, Positive-QTOF	splash10-0gbi-0290000000-76dc818bd94466a5e42f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-10-oxohexadecanoic acid 20V, Positive-QTOF	splash10-0v09-5970000000-457e813d4189f780de98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-10-oxohexadecanoic acid 40V, Positive-QTOF	splash10-0ab9-9200000000-ed499fef6825ce564da5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-10-oxohexadecanoic acid 10V, Negative-QTOF	splash10-000i-0090000000-79646b8c420e07238840	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-10-oxohexadecanoic acid 20V, Negative-QTOF	splash10-05n0-1190000000-dcc86c1bb67909bf7840	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-Hydroxy-10-oxohexadecanoic acid 40V, Negative-QTOF	splash10-0006-7920000000-d0a68bd99bb8a0855c91	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021204

KNApSAcK ID

Not Available

Chemspider ID

30777548

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85837000

PDB ID

Not Available

ChEBI ID

142246

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1891111

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 16-Hydroxy-10-oxohexadecanoic acid (HMDB0041287)

MOL for HMDB0041287 (16-Hydroxy-10-oxohexadecanoic acid)

3D MOL for HMDB0041287 (16-Hydroxy-10-oxohexadecanoic acid)

3D SDF for HMDB0041287 (16-Hydroxy-10-oxohexadecanoic acid)

3D-SDF for HMDB0041287 (16-Hydroxy-10-oxohexadecanoic acid)

PDB for HMDB0041287 (16-Hydroxy-10-oxohexadecanoic acid)

3D PDB for HMDB0041287 (16-Hydroxy-10-oxohexadecanoic acid)

SMILES for HMDB0041287 (16-Hydroxy-10-oxohexadecanoic acid)

INCHI for HMDB0041287 (16-Hydroxy-10-oxohexadecanoic acid)

Structure for HMDB0041287 (16-Hydroxy-10-oxohexadecanoic acid)

3D Structure for HMDB0041287 (16-Hydroxy-10-oxohexadecanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra