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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:33:37 UTC

Update Date

2021-09-24 06:33:37 UTC

HMDB ID

HMDB0304028

Secondary Accession Numbers

None

Metabolite Identification

Common Name

16-oxo-palmitate

Description

16-oxo-palmitate is also known as 16-oxo-hexadecanoate. 16-oxo-palmitate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 16-oxo-palmitate can be found in a number of food items such as garden rhubarb, japanese pumpkin, carrot, and soy bean, which makes 16-oxo-palmitate a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304028
     RDKit          3D
16-oxo-palmitate
 48 47  0  0  0  0  0  0  0  0999 V2000
   -7.5462   -0.2048    1.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108   -0.4926    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    0.5724    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681    0.5502    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.6169    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349    1.4487   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    0.1273   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -0.0479   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -1.4094   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -1.7400   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.7107   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.0120   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    0.0830   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.0375   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    0.0039    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4195   -0.1074    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.9871    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5066    0.9440    1.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148    2.0775    0.4649 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.1586   -1.4187    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9617    0.3494   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    1.5775    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666    0.6481    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -0.4581    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    2.6461    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    1.6465    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    2.3028   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913    1.5113   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -0.6775   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    0.1172   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    0.7646   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -0.0512    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -1.4061   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -2.2031   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.7428    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -2.7575   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    0.2756   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.6440   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -1.9579   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -1.0958    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    0.1276   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.0738   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757   -1.0537   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430    0.7174   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669   -0.7785    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    1.0044    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842   -0.0736    2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756   -1.0926    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
M  CHG  1  19  -1
M  END


  Mrv1533005141512292D          

 19 18  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  CHG  1  19  -1
M  END
> <DATABASE_ID>
HMDB0304028

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-]C(=O)CCCCCCCCCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h15H,1-14H2,(H,18,19)/p-1

> <INCHI_KEY>
NKVUEIHJDGURIA-UHFFFAOYSA-M

> <FORMULA>
C16H29O3

> <MOLECULAR_WEIGHT>
269.406

> <EXACT_MASS>
269.212218374

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.957334281304185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16-oxohexadecanoate

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
4.777724760333334

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.785514020373054

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.95201965522905

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999532006

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
88.66069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16-oxohexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304028
     RDKit          3D
16-oxo-palmitate
 48 47  0  0  0  0  0  0  0  0999 V2000
   -7.5462   -0.2048    1.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108   -0.4926    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    0.5724    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681    0.5502    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.6169    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349    1.4487   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    0.1273   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -0.0479   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -1.4094   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -1.7400   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.7107   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.0120   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    0.0830   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.0375   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    0.0039    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4195   -0.1074    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.9871    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5066    0.9440    1.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148    2.0775    0.4649 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.1586   -1.4187    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9617    0.3494   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    1.5775    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666    0.6481    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -0.4581    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    2.6461    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    1.6465    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    2.3028   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913    1.5113   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -0.6775   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    0.1172   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    0.7646   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -0.0512    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -1.4061   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -2.2031   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.7428    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -2.7575   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    0.2756   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.6440   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -1.9579   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -1.0958    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    0.1276   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.0738   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757   -1.0537   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430    0.7174   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669   -0.7785    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    1.0044    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842   -0.0736    2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756   -1.0926    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
M  CHG  1  19  -1
M  END

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         0                                  
HETATM    1  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.503   9.336   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O-1
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

COMPND    HMDB0304028
HETATM    1  O1  UNL     1      -7.546  -0.205   1.963  1.00  0.00           O  
HETATM    2  C1  UNL     1      -7.011  -0.493   0.900  1.00  0.00           C  
HETATM    3  C2  UNL     1      -6.095   0.572   0.336  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.768   0.550   1.007  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.880   1.617   0.461  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.635   1.449  -1.001  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.995   0.127  -1.340  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.652  -0.048  -0.661  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.129  -1.409  -1.090  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.210  -1.740  -0.494  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.229  -0.711  -0.916  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.599  -1.012  -0.333  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.512   0.083  -0.826  1.00  0.00           C  
HETATM   14  C13 UNL     1       4.932  -0.038  -0.362  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.001   0.004   1.139  1.00  0.00           C  
HETATM   16  C15 UNL     1       6.419  -0.107   1.630  1.00  0.00           C  
HETATM   17  C16 UNL     1       7.273   0.987   1.170  1.00  0.00           C  
HETATM   18  O2  UNL     1       8.507   0.944   1.429  1.00  0.00           O  
HETATM   19  O3  UNL     1       6.815   2.078   0.465  1.00  0.00           O1-
HETATM   20  H1  UNL     1      -7.159  -1.419   0.385  1.00  0.00           H  
HETATM   21  H2  UNL     1      -5.962   0.349  -0.745  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.537   1.578   0.418  1.00  0.00           H  
HETATM   23  H4  UNL     1      -4.867   0.648   2.125  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.281  -0.458   0.877  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.329   2.646   0.600  1.00  0.00           H  
HETATM   26  H7  UNL     1      -2.932   1.646   1.052  1.00  0.00           H  
HETATM   27  H8  UNL     1      -3.028   2.303  -1.414  1.00  0.00           H  
HETATM   28  H9  UNL     1      -4.591   1.511  -1.545  1.00  0.00           H  
HETATM   29  H10 UNL     1      -3.693  -0.678  -1.088  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.807   0.117  -2.433  1.00  0.00           H  
HETATM   31  H12 UNL     1      -0.992   0.765  -0.961  1.00  0.00           H  
HETATM   32  H13 UNL     1      -1.741  -0.051   0.442  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.986  -1.406  -2.210  1.00  0.00           H  
HETATM   34  H15 UNL     1      -1.846  -2.203  -0.826  1.00  0.00           H  
HETATM   35  H16 UNL     1       0.095  -1.743   0.599  1.00  0.00           H  
HETATM   36  H17 UNL     1       0.469  -2.757  -0.810  1.00  0.00           H  
HETATM   37  H18 UNL     1       0.933   0.276  -0.519  1.00  0.00           H  
HETATM   38  H19 UNL     1       1.341  -0.644  -2.008  1.00  0.00           H  
HETATM   39  H20 UNL     1       2.936  -1.958  -0.840  1.00  0.00           H  
HETATM   40  H21 UNL     1       2.578  -1.096   0.753  1.00  0.00           H  
HETATM   41  H22 UNL     1       3.429   0.128  -1.928  1.00  0.00           H  
HETATM   42  H23 UNL     1       3.105   1.074  -0.468  1.00  0.00           H  
HETATM   43  H24 UNL     1       5.276  -1.054  -0.711  1.00  0.00           H  
HETATM   44  H25 UNL     1       5.543   0.717  -0.869  1.00  0.00           H  
HETATM   45  H26 UNL     1       4.367  -0.778   1.604  1.00  0.00           H  
HETATM   46  H27 UNL     1       4.631   1.004   1.512  1.00  0.00           H  
HETATM   47  H28 UNL     1       6.384  -0.074   2.751  1.00  0.00           H  
HETATM   48  H29 UNL     1       6.876  -1.093   1.352  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6   25   26
CONECT    6    7   27   28
CONECT    7    8   29   30
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   35   36
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   43   44
CONECT   15   16   45   46
CONECT   16   17   47   48
CONECT   17   18   18   19
END

HMDB0304028
     RDKit          3D
16-oxo-palmitate
 48 47  0  0  0  0  0  0  0  0999 V2000
   -7.5462   -0.2048    1.9626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0108   -0.4926    0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0948    0.5724    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7681    0.5502    1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.6169    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6349    1.4487   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9952    0.1273   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517   -0.0479   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -1.4094   -1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2099   -1.7400   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294   -0.7107   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -1.0120   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119    0.0830   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316   -0.0375   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    0.0039    1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4195   -0.1074    1.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.9871    1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5066    0.9440    1.4285 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148    2.0775    0.4649 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.1586   -1.4187    0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9617    0.3494   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5369    1.5775    0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8666    0.6481    2.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -0.4581    0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3286    2.6461    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    1.6465    1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0278    2.3028   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913    1.5113   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929   -0.6775   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    0.1172   -2.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    0.7646   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -0.0512    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -1.4061   -2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -2.2031   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.7428    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -2.7575   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    0.2756   -0.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.6440   -2.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -1.9579   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -1.0958    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    0.1276   -1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    1.0738   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757   -1.0537   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430    0.7174   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669   -0.7785    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6315    1.0044    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3842   -0.0736    2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756   -1.0926    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  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  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 16 47  1  0
 16 48  1  0
M  CHG  1  19  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
16-oxo-Hexadecanoate	ChEBI
16-oxo-Palmitate	ChEBI
16-Oxohexadecanoic acid(1-)	ChEBI
16-oxo-Hexadecanoic acid	Generator
16-oxo-Palmitic acid	Generator
16-Oxohexadecanoate(1-)	Generator
16-Oxohexadecanoic acid	Generator

Chemical Formula

C₁₆H₂₉O₃

Average Molecular Weight

269.406

Monoisotopic Molecular Weight

269.212218374

IUPAC Name

16-oxohexadecanoate

Traditional Name

16-oxohexadecanoate

CAS Registry Number

Not Available

SMILES

[O-]C(=O)CCCCCCCCCCCCCCC=O

InChI Identifier

InChI=1S/C16H30O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h15H,1-14H2,(H,18,19)/p-1

InChI Key

NKVUEIHJDGURIA-UHFFFAOYSA-M

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
Straight chain fatty acid
Alpha-hydrogen aldehyde
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

a ω-oxo fatty acid (CPD-10512 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Peanut (FooDB: FOOD00016)
Hazelnut (FooDB: FOOD00376)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.61	ALOGPS
logP	4.78	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	88.66 m³·mol⁻¹	ChemAxon
Polarizability	33.96 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
AllCCS	[M+H]+	169.16	32859911
AllCCS	[M+H-H2O]+	166.073	32859911
AllCCS	[M+Na]+	172.844	32859911
AllCCS	[M+NH4]+	172.022	32859911
AllCCS	[M-H]-	169.743	32859911
AllCCS	[M+Na-2H]-	170.499	32859911
AllCCS	[M+HCOO]-	171.474	32859911
DeepCCS	[M+H]+	163.852	30932474
DeepCCS	[M-H]-	161.494	30932474
DeepCCS	[M-2H]-	196.439	30932474
DeepCCS	[M+Na]+	171.038	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
16-oxo-palmitate,1TMS,isomer #1	C[Si](C)(C)OC=CCCCCCCCCCCCCCC(=O)[O-]	2293.9	Semi standard non polar	33892256
16-oxo-palmitate,1TMS,isomer #1	C[Si](C)(C)OC=CCCCCCCCCCCCCCC(=O)[O-]	2179.6	Standard non polar	33892256
16-oxo-palmitate,1TMS,isomer #1	C[Si](C)(C)OC=CCCCCCCCCCCCCCC(=O)[O-]	2496.7	Standard polar	33892256
16-oxo-palmitate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCCCCCCCCCCCC(=O)[O-]	2517.5	Semi standard non polar	33892256
16-oxo-palmitate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCCCCCCCCCCCC(=O)[O-]	2385.0	Standard non polar	33892256
16-oxo-palmitate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCCCCCCCCCCCC(=O)[O-]	2584.3	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-oxo-palmitate 10V, Negative-QTOF	splash10-014i-0090000000-ccaf5d7d4203664c8a32	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-oxo-palmitate 20V, Negative-QTOF	splash10-0v03-0090000000-9656f30fd0d537c27cd1	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 16-oxo-palmitate 40V, Negative-QTOF	splash10-0006-9130000000-dea032929118f3ac26bb	2019-02-23	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

FDB030272

KNApSAcK ID

Not Available

Chemspider ID

24784792

KEGG Compound ID

Not Available

BioCyc ID

CPD-10512

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

144068

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 16-oxo-palmitate (HMDB0304028)

MOL for HMDB0304028 (16-oxo-palmitate)

3D MOL for HMDB0304028 (16-oxo-palmitate)

3D SDF for HMDB0304028 (16-oxo-palmitate)

3D-SDF for HMDB0304028 (16-oxo-palmitate)

PDB for HMDB0304028 (16-oxo-palmitate)

3D PDB for HMDB0304028 (16-oxo-palmitate)

SMILES for HMDB0304028 (16-oxo-palmitate)

INCHI for HMDB0304028 (16-oxo-palmitate)

Structure for HMDB0304028 (16-oxo-palmitate)

3D Structure for HMDB0304028 (16-oxo-palmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra