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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:06:41 UTC

Update Date

2021-09-24 07:06:41 UTC

HMDB ID

HMDB0304092

Secondary Accession Numbers

None

Metabolite Identification

Common Name

22-oxo-docosanoate

Description

22-oxo-docosanoate, also known as 22-oxobehenate or 22-oxo-c22:0(1-), is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. 22-oxo-docosanoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 22-oxo-docosanoate can be found in a number of food items such as strawberry guava, fig, sea-buckthornberry, and rowal, which makes 22-oxo-docosanoate a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304092
     RDKit          3D
22-oxo-docosanoate
 66 65  0  0  0  0  0  0  0  0999 V2000
    6.9888    2.2590   -1.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509    1.4450   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9049    0.0594   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7575   -0.4570   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -0.8083   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    0.0857   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.2573    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    1.2126    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.7821    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.5252    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -1.1283    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -0.4136    2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    0.8082    2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    0.4791    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.5266    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.0399    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742   -1.0469    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -1.3488    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -0.1222   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077   -0.5916   -2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412    0.5434   -2.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191    1.2501   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5909    0.3899   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5629   -0.8027   -2.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7503    0.9456   -1.5149 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.6921    1.7641   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1656   -0.6610   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8592    0.0275   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -1.4129   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436    0.2503   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -1.1440   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942   -1.8600   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -0.2821   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    1.0898   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    0.5458    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287   -0.7798    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    1.2162    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    2.2097    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    0.9906    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    1.5543    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -0.3881    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.3127    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -2.1910    2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -1.4778    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -1.1590    3.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -0.1001    3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.6268    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    1.2461    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    1.4380    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    0.0838    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -1.4591    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872   -0.7322   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338    0.0004    2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    0.9718    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078   -0.6405    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192   -1.9626    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995   -2.0594    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -1.8511   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420    0.2947   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595    0.6089   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -1.4229   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -0.9713   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203    0.1057   -3.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617    1.2984   -3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7118    2.1069   -2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1683    1.7317   -1.2735 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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
M  CHG  1  25  -1
M  END


  Mrv1533005141521392D          

 25 24  0  0  0  0            999 V2000
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  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  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  1 25  2  0  0  0  0
M  CHG  1  23  -1
M  END
> <DATABASE_ID>
HMDB0304092

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)/p-1

> <INCHI_KEY>
PYBWSGBQPKXKOQ-UHFFFAOYSA-M

> <FORMULA>
C22H41O3

> <MOLECULAR_WEIGHT>
353.568

> <EXACT_MASS>
353.30611876

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.786267304131094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-oxodocosanoate

> <ALOGPS_LOGP>
8.44

> <JCHEM_LOGP>
7.445136750333335

> <ALOGPS_LOGS>
-6.91

> <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>
57.199999999999996

> <JCHEM_REFRACTIVITY>
116.26669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-oxodocosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304092
     RDKit          3D
22-oxo-docosanoate
 66 65  0  0  0  0  0  0  0  0999 V2000
    6.9888    2.2590   -1.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509    1.4450   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9049    0.0594   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7575   -0.4570   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -0.8083   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    0.0857   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.2573    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    1.2126    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.7821    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.5252    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -1.1283    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -0.4136    2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    0.8082    2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    0.4791    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.5266    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.0399    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742   -1.0469    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -1.3488    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -0.1222   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077   -0.5916   -2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412    0.5434   -2.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191    1.2501   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5909    0.3899   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5629   -0.8027   -2.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7503    0.9456   -1.5149 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.6921    1.7641   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1656   -0.6610   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8592    0.0275   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -1.4129   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436    0.2503   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -1.1440   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942   -1.8600   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -0.2821   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    1.0898   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    0.5458    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287   -0.7798    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    1.2162    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    2.2097    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    0.9906    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    1.5543    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -0.3881    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.3127    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -2.1910    2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -1.4778    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -1.1590    3.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -0.1001    3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.6268    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    1.2461    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    1.4380    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    0.0838    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -1.4591    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872   -0.7322   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338    0.0004    2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    0.9718    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078   -0.6405    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192   -1.9626    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995   -2.0594    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -1.8511   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420    0.2947   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595    0.6089   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -1.4229   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -0.9713   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203    0.1057   -3.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617    1.2984   -3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7118    2.1069   -2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1683    1.7317   -1.2735 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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
M  CHG  1  25  -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      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      51.107  14.107   0.000  0.00  0.00           O-1
HETATM   24  O   UNK     0      49.774  11.797   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      20.433  13.337   0.000  0.00  0.00           O+0
CONECT    1    2   25                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    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                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    1                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0304092
HETATM    1  O1  UNL     1       6.989   2.259  -1.122  1.00  0.00           O  
HETATM    2  C1  UNL     1       7.851   1.445  -0.930  1.00  0.00           C  
HETATM    3  C2  UNL     1       7.905   0.059  -1.440  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.757  -0.457  -2.168  1.00  0.00           C  
HETATM    5  C4  UNL     1       5.452  -0.808  -1.647  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.614   0.086  -0.833  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.076   0.257   0.561  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.215   1.213   1.357  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.745   0.782   1.437  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.573  -0.525   2.095  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.240  -1.128   2.151  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.142  -0.414   2.796  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.360   0.808   2.151  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.850   0.479   0.747  1.00  0.00           C  
HETATM   15  C14 UNL     1      -1.946  -0.527   0.724  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.145  -0.040   1.495  1.00  0.00           C  
HETATM   17  C16 UNL     1      -4.274  -1.047   1.478  1.00  0.00           C  
HETATM   18  C17 UNL     1      -4.751  -1.349   0.083  1.00  0.00           C  
HETATM   19  C18 UNL     1      -5.264  -0.122  -0.628  1.00  0.00           C  
HETATM   20  C19 UNL     1      -5.708  -0.592  -2.022  1.00  0.00           C  
HETATM   21  C20 UNL     1      -6.241   0.543  -2.831  1.00  0.00           C  
HETATM   22  C21 UNL     1      -7.419   1.250  -2.259  1.00  0.00           C  
HETATM   23  C22 UNL     1      -8.591   0.390  -2.086  1.00  0.00           C  
HETATM   24  O2  UNL     1      -8.563  -0.803  -2.435  1.00  0.00           O  
HETATM   25  O3  UNL     1      -9.750   0.946  -1.515  1.00  0.00           O1-
HETATM   26  H1  UNL     1       8.692   1.764  -0.306  1.00  0.00           H  
HETATM   27  H2  UNL     1       8.166  -0.661  -0.604  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.859   0.028  -2.067  1.00  0.00           H  
HETATM   29  H4  UNL     1       7.125  -1.413  -2.729  1.00  0.00           H  
HETATM   30  H5  UNL     1       6.544   0.250  -3.079  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.838  -1.144  -2.589  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.494  -1.860  -1.130  1.00  0.00           H  
HETATM   33  H8  UNL     1       3.549  -0.282  -0.883  1.00  0.00           H  
HETATM   34  H9  UNL     1       4.527   1.090  -1.373  1.00  0.00           H  
HETATM   35  H10 UNL     1       6.101   0.546   0.708  1.00  0.00           H  
HETATM   36  H11 UNL     1       5.029  -0.780   1.056  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.595   1.216   2.393  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.271   2.210   0.927  1.00  0.00           H  
HETATM   39  H14 UNL     1       2.183   0.991   0.537  1.00  0.00           H  
HETATM   40  H15 UNL     1       2.376   1.554   2.220  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.014  -0.388   3.154  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.283  -1.313   1.679  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.345  -2.191   2.627  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.921  -1.478   1.090  1.00  0.00           H  
HETATM   45  H20 UNL     1      -0.689  -1.159   3.008  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.416  -0.100   3.872  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.337   1.627   2.107  1.00  0.00           H  
HETATM   48  H23 UNL     1      -1.246   1.246   2.735  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.121   1.438   0.244  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.015   0.084   0.185  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.563  -1.459   1.200  1.00  0.00           H  
HETATM   52  H27 UNL     1      -2.187  -0.732  -0.341  1.00  0.00           H  
HETATM   53  H28 UNL     1      -2.834   0.000   2.581  1.00  0.00           H  
HETATM   54  H29 UNL     1      -3.445   0.972   1.220  1.00  0.00           H  
HETATM   55  H30 UNL     1      -5.108  -0.640   2.073  1.00  0.00           H  
HETATM   56  H31 UNL     1      -3.919  -1.963   1.956  1.00  0.00           H  
HETATM   57  H32 UNL     1      -5.600  -2.059   0.180  1.00  0.00           H  
HETATM   58  H33 UNL     1      -3.984  -1.851  -0.528  1.00  0.00           H  
HETATM   59  H34 UNL     1      -6.142   0.295  -0.119  1.00  0.00           H  
HETATM   60  H35 UNL     1      -4.460   0.609  -0.791  1.00  0.00           H  
HETATM   61  H36 UNL     1      -6.412  -1.423  -1.983  1.00  0.00           H  
HETATM   62  H37 UNL     1      -4.807  -0.971  -2.572  1.00  0.00           H  
HETATM   63  H38 UNL     1      -6.520   0.106  -3.833  1.00  0.00           H  
HETATM   64  H39 UNL     1      -5.462   1.298  -3.068  1.00  0.00           H  
HETATM   65  H40 UNL     1      -7.712   2.107  -2.934  1.00  0.00           H  
HETATM   66  H41 UNL     1      -7.168   1.732  -1.273  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   26
CONECT    3    4   27   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   24   25
END

HMDB0304092
     RDKit          3D
22-oxo-docosanoate
 66 65  0  0  0  0  0  0  0  0999 V2000
    6.9888    2.2590   -1.1223 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509    1.4450   -0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9049    0.0594   -1.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7575   -0.4570   -2.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524   -0.8083   -1.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6141    0.0857   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    0.2573    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    1.2126    1.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.7821    1.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732   -0.5252    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -1.1283    2.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -0.4136    2.7955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    0.8082    2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8497    0.4791    0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.5266    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455   -0.0399    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742   -1.0469    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509   -1.3488    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -0.1222   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7077   -0.5916   -2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412    0.5434   -2.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4191    1.2501   -2.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5909    0.3899   -2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5629   -0.8027   -2.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7503    0.9456   -1.5149 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.6921    1.7641   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1656   -0.6610   -0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8592    0.0275   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -1.4129   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5436    0.2503   -3.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378   -1.1440   -2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4942   -1.8600   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -0.2821   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272    1.0898   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    0.5458    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287   -0.7798    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950    1.2162    2.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    2.2097    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    0.9906    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3765    1.5543    2.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0144   -0.3881    3.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -1.3127    1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3447   -2.1910    2.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -1.4778    1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6888   -1.1590    3.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161   -0.1001    3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.6268    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    1.2461    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213    1.4380    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    0.0838    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -1.4591    1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1872   -0.7322   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338    0.0004    2.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4452    0.9718    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1078   -0.6405    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9192   -1.9626    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5995   -2.0594    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -1.8511   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420    0.2947   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595    0.6089   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4121   -1.4229   -1.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8067   -0.9713   -2.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5203    0.1057   -3.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617    1.2984   -3.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7118    2.1069   -2.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1683    1.7317   -1.2735 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  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
M  CHG  1  25  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
22-Ketobehenate	ChEBI
22-Ketodocosanoate	ChEBI
22-oxo-C22:0(1-)	ChEBI
22-Oxobehenate	ChEBI
Omega-ketobehenate	ChEBI
Omega-ketodocosanoate(1-)	ChEBI
Omega-oxobehenate(1-)	ChEBI
22-Ketobehenic acid	Generator
22-Ketodocosanoic acid	Generator
22-Oxobehenic acid	Generator
Omega-ketobehenic acid	Generator
Omega-ketodocosanoic acid(1-)	Generator
Omega-oxobehenic acid(1-)	Generator
22-Oxodocosanoic acid	Generator
Omega-oxo-docosanoate	ChEBI
22-oxo-Docosanoic acid	Generator
Omega-oxo-docosanoic acid	Generator

Chemical Formula

C₂₂H₄₁O₃

Average Molecular Weight

353.568

Monoisotopic Molecular Weight

353.30611876

IUPAC Name

22-oxodocosanoate

Traditional Name

22-oxodocosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C22H42O3/c23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22(24)25/h21H,1-20H2,(H,24,25)/p-1

InChI Key

PYBWSGBQPKXKOQ-UHFFFAOYSA-M

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very 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

aldehydic acid anion (CHEBI:76298 )
omega-oxo fatty acid anion (CHEBI:76298 )
long-chain fatty acid anion (CHEBI:76298 )
a ω-oxo fatty acid (CPD-13098 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
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	8.44	ALOGPS
logP	7.45	ChemAxon
logS	-6.9	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	21	ChemAxon
Refractivity	116.27 m³·mol⁻¹	ChemAxon
Polarizability	46.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	199.974	32859911
AllCCS	[M+H-H2O]+	197.537	32859911
AllCCS	[M+Na]+	202.869	32859911
AllCCS	[M+NH4]+	202.224	32859911
AllCCS	[M-H]-	191.359	32859911
AllCCS	[M+Na-2H]-	192.799	32859911
AllCCS	[M+HCOO]-	194.552	32859911
DeepCCS	[M+H]+	182.678	30932474
DeepCCS	[M-H]-	180.32	30932474
DeepCCS	[M-2H]-	213.822	30932474
DeepCCS	[M+Na]+	188.871	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
22-oxo-docosanoate,1TMS,isomer #1	C[Si](C)(C)OC=CCCCCCCCCCCCCCCCCCCCC(=O)[O-]	2896.7	Semi standard non polar	33892256
22-oxo-docosanoate,1TMS,isomer #1	C[Si](C)(C)OC=CCCCCCCCCCCCCCCCCCCCC(=O)[O-]	2759.9	Standard non polar	33892256
22-oxo-docosanoate,1TMS,isomer #1	C[Si](C)(C)OC=CCCCCCCCCCCCCCCCCCCCC(=O)[O-]	3053.4	Standard polar	33892256
22-oxo-docosanoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCCCCCCCCCCCCCCCCCC(=O)[O-]	3105.9	Semi standard non polar	33892256
22-oxo-docosanoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCCCCCCCCCCCCCCCCCC(=O)[O-]	2957.0	Standard non polar	33892256
22-oxo-docosanoate,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC=CCCCCCCCCCCCCCCCCCCCC(=O)[O-]	3119.5	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 - 22-oxo-docosanoate 10V, Negative-QTOF	splash10-0udi-0009000000-19df663d1e2a26a55db8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-oxo-docosanoate 20V, Negative-QTOF	splash10-0kbr-0019000000-0404040a3010985131e4	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-oxo-docosanoate 40V, Negative-QTOF	splash10-0006-9023000000-e9ca51396e3627f4c652	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

FDB030368

KNApSAcK ID

Not Available

Chemspider ID

30785834

KEGG Compound ID

Not Available

BioCyc ID

CPD-13098

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52940144

PDB ID

Not Available

ChEBI ID

76298

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 22-oxo-docosanoate (HMDB0304092)

MOL for HMDB0304092 (22-oxo-docosanoate)

3D MOL for HMDB0304092 (22-oxo-docosanoate)

3D SDF for HMDB0304092 (22-oxo-docosanoate)

3D-SDF for HMDB0304092 (22-oxo-docosanoate)

PDB for HMDB0304092 (22-oxo-docosanoate)

3D PDB for HMDB0304092 (22-oxo-docosanoate)

SMILES for HMDB0304092 (22-oxo-docosanoate)

INCHI for HMDB0304092 (22-oxo-docosanoate)

Structure for HMDB0304092 (22-oxo-docosanoate)

3D Structure for HMDB0304092 (22-oxo-docosanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra