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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 07:06:11 UTC

Update Date

2021-09-24 07:06:11 UTC

HMDB ID

HMDB0304091

Secondary Accession Numbers

None

Metabolite Identification

Common Name

22-hydroxydocosanoate

Description

22-hydroxydocosanoate, also known as phellonate or omega-hydroxy behenic acid, 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-hydroxydocosanoate is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 22-hydroxydocosanoate can be found in a number of food items such as sesbania flower, chinese cabbage, jute, and sapodilla, which makes 22-hydroxydocosanoate a potential biomarker for the consumption of these food products.

Structure

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

HMDB0304091
     RDKit          3D
22-hydroxydocosanoate
 68 67  0  0  0  0  0  0  0  0999 V2000
   -9.8015    0.0749    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9704   -0.0450    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0030   -1.2082    2.6685 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.9690    0.9898    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6969    0.6735    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0674    0.7107   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    0.4958   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121   -0.7840   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -1.2924    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -0.3719    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -0.1205   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    0.7978   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    1.0883   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629   -0.1641   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.8774   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -0.0153    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -0.7514    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -2.0219    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -1.7774   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -0.8952    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424   -0.6974   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909    0.1409   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    1.4928   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.2978    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    3.5576    0.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6857    1.0042    3.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2955    1.9925    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3365   -0.3226    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    1.4554    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6535    1.6579   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8568   -0.0941   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5288    0.7295   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337    1.3338   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841   -0.7937   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741   -1.6065   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383   -1.8035    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995   -2.1714   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -0.8605    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    0.5705    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.3758   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -1.0980   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    1.8007    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    0.3882    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    1.6042   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    1.8442   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -0.8586   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    0.0641   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601   -1.1902    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -1.8044   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    0.9438    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    0.2762   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -0.9718    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805   -0.0633    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -2.7346    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -2.5666    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -1.3406   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -2.7823   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606    0.0669    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9111   -1.4224    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603   -1.6774   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577   -0.1214   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    0.2304   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1064   -0.3716    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    1.9602   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139    1.4267    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8130    1.7048    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869    2.3307   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6209    3.9244    1.3245 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  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  1  0
 24 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
M  CHG  1   3  -1
M  END


  Mrv1533005141521382D          

 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  1  0  0  0  0
M  CHG  1  23  -1
M  END
> <DATABASE_ID>
HMDB0304091

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCCCCCCCCCCCCCCCCC([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H44O3/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/h23H,1-21H2,(H,24,25)/p-1

> <INCHI_KEY>
IBPVZXPSTLXWCG-UHFFFAOYSA-M

> <FORMULA>
C22H43O3

> <MOLECULAR_WEIGHT>
355.584

> <EXACT_MASS>
355.321768825

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
47.84540408531842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-hydroxydocosanoate

> <ALOGPS_LOGP>
8.51

> <JCHEM_LOGP>
7.487316151000002

> <ALOGPS_LOGS>
-6.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019704603348

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594590354228

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
117.45539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
22-hydroxydocosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304091
     RDKit          3D
22-hydroxydocosanoate
 68 67  0  0  0  0  0  0  0  0999 V2000
   -9.8015    0.0749    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9704   -0.0450    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0030   -1.2082    2.6685 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.9690    0.9898    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6969    0.6735    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0674    0.7107   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    0.4958   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121   -0.7840   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -1.2924    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -0.3719    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -0.1205   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    0.7978   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    1.0883   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629   -0.1641   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.8774   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -0.0153    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -0.7514    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -2.0219    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -1.7774   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -0.8952    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424   -0.6974   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909    0.1409   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    1.4928   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.2978    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    3.5576    0.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6857    1.0042    3.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2955    1.9925    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3365   -0.3226    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    1.4554    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6535    1.6579   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8568   -0.0941   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5288    0.7295   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337    1.3338   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841   -0.7937   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741   -1.6065   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383   -1.8035    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995   -2.1714   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -0.8605    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    0.5705    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.3758   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -1.0980   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    1.8007    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    0.3882    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    1.6042   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    1.8442   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -0.8586   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    0.0641   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601   -1.1902    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -1.8044   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    0.9438    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    0.2762   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -0.9718    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805   -0.0633    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -2.7346    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -2.5666    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -1.3406   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -2.7823   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606    0.0669    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9111   -1.4224    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603   -1.6774   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577   -0.1214   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    0.2304   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1064   -0.3716    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    1.9602   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139    1.4267    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8130    1.7048    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869    2.3307   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6209    3.9244    1.3245 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  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  1  0
 24 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
M  CHG  1   3  -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    HMDB0304091
HETATM    1  O1  UNL     1      -9.801   0.075   0.985  1.00  0.00           O  
HETATM    2  C1  UNL     1      -8.970  -0.045   1.914  1.00  0.00           C  
HETATM    3  O2  UNL     1      -9.003  -1.208   2.668  1.00  0.00           O1-
HETATM    4  C2  UNL     1      -7.969   0.990   2.234  1.00  0.00           C  
HETATM    5  C3  UNL     1      -6.697   0.674   1.420  1.00  0.00           C  
HETATM    6  C4  UNL     1      -7.067   0.711  -0.007  1.00  0.00           C  
HETATM    7  C5  UNL     1      -6.011   0.496  -1.024  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.312  -0.784  -1.087  1.00  0.00           C  
HETATM    9  C7  UNL     1      -4.518  -1.292   0.041  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.414  -0.372   0.509  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.436  -0.121  -0.629  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.360   0.798  -0.108  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.376   1.088  -1.206  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.263  -0.164  -1.688  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.984  -0.877  -0.562  1.00  0.00           C  
HETATM   16  C14 UNL     1       2.055  -0.015   0.020  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.739  -0.751   1.145  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.345  -2.022   0.634  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.327  -1.777  -0.444  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.458  -0.895   0.077  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.442  -0.697  -1.056  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.591   0.141  -0.594  1.00  0.00           C  
HETATM   23  C21 UNL     1       7.087   1.493  -0.156  1.00  0.00           C  
HETATM   24  C22 UNL     1       8.312   2.298   0.271  1.00  0.00           C  
HETATM   25  O3  UNL     1       7.946   3.558   0.690  1.00  0.00           O  
HETATM   26  H1  UNL     1      -7.686   1.004   3.308  1.00  0.00           H  
HETATM   27  H2  UNL     1      -8.296   1.993   1.872  1.00  0.00           H  
HETATM   28  H3  UNL     1      -6.337  -0.323   1.712  1.00  0.00           H  
HETATM   29  H4  UNL     1      -5.928   1.455   1.608  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.653   1.658  -0.256  1.00  0.00           H  
HETATM   31  H6  UNL     1      -7.857  -0.094  -0.213  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.529   0.729  -2.028  1.00  0.00           H  
HETATM   33  H8  UNL     1      -5.234   1.334  -0.899  1.00  0.00           H  
HETATM   34  H9  UNL     1      -4.684  -0.794  -2.029  1.00  0.00           H  
HETATM   35  H10 UNL     1      -6.074  -1.607  -1.334  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.038  -1.804   0.829  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.899  -2.171  -0.434  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.837  -0.860   1.321  1.00  0.00           H  
HETATM   39  H14 UNL     1      -3.803   0.570   0.903  1.00  0.00           H  
HETATM   40  H15 UNL     1      -2.960   0.376  -1.443  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.011  -1.098  -0.919  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.796   1.801   0.177  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.872   0.388   0.803  1.00  0.00           H  
HETATM   44  H19 UNL     1      -0.924   1.604  -2.029  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.345   1.844  -0.834  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.463  -0.859  -2.130  1.00  0.00           H  
HETATM   47  H22 UNL     1       0.984   0.064  -2.519  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.260  -1.190   0.194  1.00  0.00           H  
HETATM   49  H24 UNL     1       1.402  -1.804  -1.034  1.00  0.00           H  
HETATM   50  H25 UNL     1       1.616   0.944   0.449  1.00  0.00           H  
HETATM   51  H26 UNL     1       2.831   0.276  -0.716  1.00  0.00           H  
HETATM   52  H27 UNL     1       1.936  -0.972   1.914  1.00  0.00           H  
HETATM   53  H28 UNL     1       3.481  -0.063   1.589  1.00  0.00           H  
HETATM   54  H29 UNL     1       2.579  -2.735   0.261  1.00  0.00           H  
HETATM   55  H30 UNL     1       3.798  -2.567   1.513  1.00  0.00           H  
HETATM   56  H31 UNL     1       3.827  -1.341  -1.324  1.00  0.00           H  
HETATM   57  H32 UNL     1       4.743  -2.782  -0.737  1.00  0.00           H  
HETATM   58  H33 UNL     1       5.061   0.067   0.446  1.00  0.00           H  
HETATM   59  H34 UNL     1       5.911  -1.422   0.933  1.00  0.00           H  
HETATM   60  H35 UNL     1       6.760  -1.677  -1.473  1.00  0.00           H  
HETATM   61  H36 UNL     1       5.958  -0.121  -1.899  1.00  0.00           H  
HETATM   62  H37 UNL     1       8.303   0.230  -1.446  1.00  0.00           H  
HETATM   63  H38 UNL     1       8.106  -0.372   0.277  1.00  0.00           H  
HETATM   64  H39 UNL     1       6.530   1.960  -0.967  1.00  0.00           H  
HETATM   65  H40 UNL     1       6.414   1.427   0.732  1.00  0.00           H  
HETATM   66  H41 UNL     1       8.813   1.705   1.069  1.00  0.00           H  
HETATM   67  H42 UNL     1       8.987   2.331  -0.614  1.00  0.00           H  
HETATM   68  H43 UNL     1       8.621   3.924   1.324  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5   26   27
CONECT    5    6   28   29
CONECT    6    7   30   31
CONECT    7    8   32   33
CONECT    8    9   34   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13   42   43
CONECT   13   14   44   45
CONECT   14   15   46   47
CONECT   15   16   48   49
CONECT   16   17   50   51
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20   56   57
CONECT   20   21   58   59
CONECT   21   22   60   61
CONECT   22   23   62   63
CONECT   23   24   64   65
CONECT   24   25   66   67
CONECT   25   68
END

HMDB0304091
     RDKit          3D
22-hydroxydocosanoate
 68 67  0  0  0  0  0  0  0  0999 V2000
   -9.8015    0.0749    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9704   -0.0450    1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0030   -1.2082    2.6685 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.9690    0.9898    2.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6969    0.6735    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0674    0.7107   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    0.4958   -1.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3121   -0.7840   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -1.2924    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4143   -0.3719    0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -0.1205   -0.6285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    0.7978   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3757    1.0883   -1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2629   -0.1641   -1.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -0.8774   -0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0552   -0.0153    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   -0.7514    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3448   -2.0219    0.6345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -1.7774   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4581   -0.8952    0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424   -0.6974   -1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5909    0.1409   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0872    1.4928   -0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3124    2.2978    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    3.5576    0.6903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6857    1.0042    3.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2955    1.9925    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3365   -0.3226    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9284    1.4554    1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6535    1.6579   -0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8568   -0.0941   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5288    0.7295   -2.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337    1.3338   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841   -0.7937   -2.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741   -1.6065   -1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0383   -1.8035    0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995   -2.1714   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -0.8605    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    0.5705    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9597    0.3758   -1.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0106   -1.0980   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961    1.8007    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8720    0.3882    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    1.6042   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    1.8442   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4626   -0.8586   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836    0.0641   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2601   -1.1902    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4024   -1.8044   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157    0.9438    0.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8313    0.2762   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -0.9718    1.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4805   -0.0633    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -2.7346    0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -2.5666    1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -1.3406   -1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -2.7823   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606    0.0669    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9111   -1.4224    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7603   -1.6774   -1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577   -0.1214   -1.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3034    0.2304   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1064   -0.3716    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    1.9602   -0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4139    1.4267    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8130    1.7048    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869    2.3307   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6209    3.9244    1.3245 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  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  1  0
 24 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 19 56  1  0
 19 57  1  0
 20 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
M  CHG  1   3  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
22-Hydroxybehenate	ChEBI
22-OH-C22:0(1-)	ChEBI
Omega-hydroxybehenate	ChEBI
Omega-hydroxydocosanoate	ChEBI
Omega-OH-docosanoate	ChEBI
Phellonate	ChEBI
22-Hydroxybehenic acid	Generator
Omega-hydroxybehenic acid	Generator
Omega-hydroxydocosanoic acid	Generator
Omega-OH-docosanoic acid	Generator
Phellonic acid	Generator
22-Hydroxydocosanoic acid	Generator
Omega-hydroxy-docosanoate	ChEBI
Omega-hydroxy-docosanoic acid	Generator

Chemical Formula

C₂₂H₄₃O₃

Average Molecular Weight

355.584

Monoisotopic Molecular Weight

355.321768825

IUPAC Name

22-hydroxydocosanoate

Traditional Name

22-hydroxydocosanoate

CAS Registry Number

Not Available

SMILES

OCCCCCCCCCCCCCCCCCCCCCC([O-])=O

InChI Identifier

InChI=1S/C22H44O3/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/h23H,1-21H2,(H,24,25)/p-1

InChI Key

IBPVZXPSTLXWCG-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
Hydroxy fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid anion (CHEBI:76304 )
omega-hydroxy fatty acid anion (CHEBI:76304 )
a ω-hydroxy fatty acid (CPD-7838 )

Ontology

Not Available

Exogenous (HMDB: HMDB0304091)

Food

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

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)

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	8.51	ALOGPS
logP	7.49	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.36 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	117.46 m³·mol⁻¹	ChemAxon
Polarizability	47.85 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]+	201.505	32859911
AllCCS	[M+H-H2O]+	199.092	32859911
AllCCS	[M+Na]+	204.37	32859911
AllCCS	[M+NH4]+	203.732	32859911
AllCCS	[M-H]-	192.306	32859911
AllCCS	[M+Na-2H]-	193.616	32859911
AllCCS	[M+HCOO]-	195.225	32859911
DeepCCS	[M+H]+	190.838	30932474
DeepCCS	[M-H]-	186.818	30932474
DeepCCS	[M-2H]-	223.362	30932474
DeepCCS	[M+Na]+	199.653	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-hydroxydocosanoate 10V, Negative-QTOF	splash10-052r-0009000000-c707d65cfa033f30d465	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-hydroxydocosanoate 20V, Negative-QTOF	splash10-000i-0029000000-ba6d2503e096a32c4d17	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-hydroxydocosanoate 40V, Negative-QTOF	splash10-0006-5295000000-7d4a584ed9a45fff6bf4	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

FDB030367

KNApSAcK ID

Not Available

Chemspider ID

15946012

KEGG Compound ID

Not Available

BioCyc ID

CPD-7838

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

17802799

PDB ID

Not Available

ChEBI ID

76304

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-hydroxydocosanoate (HMDB0304091)

MOL for HMDB0304091 (22-hydroxydocosanoate)

3D MOL for HMDB0304091 (22-hydroxydocosanoate)

3D SDF for HMDB0304091 (22-hydroxydocosanoate)

3D-SDF for HMDB0304091 (22-hydroxydocosanoate)

PDB for HMDB0304091 (22-hydroxydocosanoate)

3D PDB for HMDB0304091 (22-hydroxydocosanoate)

SMILES for HMDB0304091 (22-hydroxydocosanoate)

INCHI for HMDB0304091 (22-hydroxydocosanoate)

Structure for HMDB0304091 (22-hydroxydocosanoate)

3D Structure for HMDB0304091 (22-hydroxydocosanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra