Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:09:55 UTC

Update Date

2021-09-23 22:09:56 UTC

HMDB ID

HMDB0302963

Secondary Accession Numbers

None

Metabolite Identification

Common Name

22-Hydroxydocosanoic acid

Description

22-hydroxydocosanoic acid, also known as omega-hydroxybehenic acid or phellonic 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. Thus, 22-hydroxydocosanoic acid is considered to be a fatty acid lipid molecule. 22-hydroxydocosanoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 22-hydroxydocosanoic acid can be found in potato, which makes 22-hydroxydocosanoic acid a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302963
     RDKit          3D
22-Hydroxydocosanoic acid
 69 68  0  0  0  0  0  0  0  0999 V2000
    8.4096    4.7461    0.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    3.5508    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9329    3.1135   -0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675    2.6142    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207    1.2417    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8585    0.2640    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515   -1.1344    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402   -1.2640   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889   -0.7768   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -0.8800   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.3879   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -1.1822   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -0.7408   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.8821   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -0.4240   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -1.2737   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -0.8404   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767   -0.9605   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797   -0.5304   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9613   -1.1996   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941   -1.2743    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    0.0613    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9049    0.9178    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7704    2.2443    1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9089    2.9836    1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6430    3.6303   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861    2.9023    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    2.6277    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685    0.8877    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001    1.2375   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3769    0.2429    2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    0.6026    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963   -1.5341    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -1.7685    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -0.5945   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900   -2.2813   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    0.2657    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743   -1.4232    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830   -1.9798   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994   -0.4049   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    0.6663   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -0.3148   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.2420   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -1.0426    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    0.3049    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -1.4454    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895   -1.9736   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -0.3553   -2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -0.4938   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198    0.6532   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261   -1.0139    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -2.3449   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291   -1.4882    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672    0.2332   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067   -0.3079   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972   -1.9843   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590    0.5948   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918   -0.6057   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0224   -0.8521   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0212   -2.2884   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -2.0826    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8526   -1.6165    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6440   -0.1543    2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8091    0.6555    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8096    0.3624    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9448    1.1147    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257    2.0789    3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8579    2.7355    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5339    2.8103    2.5055 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
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
M  END


  Mrv1533004251506392D          

 25 24  0  0  0  0            999 V2000
   10.9461    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   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  0  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
  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
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302963

> <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)

> <INCHI_KEY>
IBPVZXPSTLXWCG-UHFFFAOYSA-N

> <FORMULA>
C22H44O3

> <MOLECULAR_WEIGHT>
356.591

> <EXACT_MASS>
356.329045277

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
48.28483103977425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
22-hydroxydocosanoic acid

> <ALOGPS_LOGP>
8.23

> <JCHEM_LOGP>
7.487316151000002

> <ALOGPS_LOGS>
-6.28

> <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>
57.53

> <JCHEM_REFRACTIVITY>
106.61829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phellonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302963
     RDKit          3D
22-Hydroxydocosanoic acid
 69 68  0  0  0  0  0  0  0  0999 V2000
    8.4096    4.7461    0.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    3.5508    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9329    3.1135   -0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675    2.6142    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207    1.2417    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8585    0.2640    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515   -1.1344    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402   -1.2640   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889   -0.7768   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -0.8800   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.3879   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -1.1822   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -0.7408   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.8821   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -0.4240   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -1.2737   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -0.8404   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767   -0.9605   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797   -0.5304   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9613   -1.1996   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941   -1.2743    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    0.0613    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9049    0.9178    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7704    2.2443    1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9089    2.9836    1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6430    3.6303   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861    2.9023    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    2.6277    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685    0.8877    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001    1.2375   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3769    0.2429    2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    0.6026    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963   -1.5341    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -1.7685    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -0.5945   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900   -2.2813   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    0.2657    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743   -1.4232    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830   -1.9798   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994   -0.4049   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    0.6663   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -0.3148   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.2420   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -1.0426    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    0.3049    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -1.4454    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895   -1.9736   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -0.3553   -2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -0.4938   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198    0.6532   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261   -1.0139    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -2.3449   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291   -1.4882    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672    0.2332   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067   -0.3079   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972   -1.9843   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590    0.5948   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918   -0.6057   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0224   -0.8521   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0212   -2.2884   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -2.0826    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8526   -1.6165    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6440   -0.1543    2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8091    0.6555    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8096    0.3624    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9448    1.1147    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257    2.0789    3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8579    2.7355    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5339    2.8103    2.5055 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
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0      20.433  13.337   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      51.107  14.107   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      49.774  11.797   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
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                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0302963
HETATM    1  O1  UNL     1       8.410   4.746   0.953  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.323   3.551   0.627  1.00  0.00           C  
HETATM    3  O2  UNL     1       8.933   3.114  -0.530  1.00  0.00           O  
HETATM    4  C2  UNL     1       7.568   2.614   1.483  1.00  0.00           C  
HETATM    5  C3  UNL     1       7.621   1.242   0.862  1.00  0.00           C  
HETATM    6  C4  UNL     1       6.859   0.264   1.713  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.851  -1.134   1.184  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.240  -1.264  -0.177  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.789  -0.777  -0.082  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.107  -0.880  -1.418  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.707  -0.388  -1.345  1.00  0.00           C  
HETATM   12  C10 UNL     1       1.902  -1.182  -0.376  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.451  -0.741  -0.261  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.217  -0.882  -1.579  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.672  -0.424  -1.453  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.358  -1.274  -0.448  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.822  -0.840  -0.316  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.577  -0.961  -1.579  1.00  0.00           C  
HETATM   19  C17 UNL     1      -5.980  -0.530  -1.494  1.00  0.00           C  
HETATM   20  C18 UNL     1      -6.961  -1.200  -0.642  1.00  0.00           C  
HETATM   21  C19 UNL     1      -6.794  -1.274   0.820  1.00  0.00           C  
HETATM   22  C20 UNL     1      -6.656   0.061   1.521  1.00  0.00           C  
HETATM   23  C21 UNL     1      -7.905   0.918   1.279  1.00  0.00           C  
HETATM   24  C22 UNL     1      -7.770   2.244   1.973  1.00  0.00           C  
HETATM   25  O3  UNL     1      -8.909   2.984   1.733  1.00  0.00           O  
HETATM   26  H1  UNL     1       9.643   3.630  -1.026  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.486   2.902   1.562  1.00  0.00           H  
HETATM   28  H3  UNL     1       8.019   2.628   2.477  1.00  0.00           H  
HETATM   29  H4  UNL     1       8.669   0.888   0.777  1.00  0.00           H  
HETATM   30  H5  UNL     1       7.200   1.237  -0.151  1.00  0.00           H  
HETATM   31  H6  UNL     1       7.377   0.243   2.700  1.00  0.00           H  
HETATM   32  H7  UNL     1       5.830   0.603   1.931  1.00  0.00           H  
HETATM   33  H8  UNL     1       7.896  -1.534   1.123  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.348  -1.769   1.944  1.00  0.00           H  
HETATM   35  H10 UNL     1       6.743  -0.594  -0.893  1.00  0.00           H  
HETATM   36  H11 UNL     1       6.290  -2.281  -0.577  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.746   0.266   0.245  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.274  -1.423   0.679  1.00  0.00           H  
HETATM   39  H14 UNL     1       4.083  -1.980  -1.661  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.699  -0.405  -2.230  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.742   0.666  -0.930  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.248  -0.315  -2.370  1.00  0.00           H  
HETATM   43  H18 UNL     1       1.969  -2.242  -0.621  1.00  0.00           H  
HETATM   44  H19 UNL     1       2.353  -1.043   0.636  1.00  0.00           H  
HETATM   45  H20 UNL     1       0.430   0.305   0.091  1.00  0.00           H  
HETATM   46  H21 UNL     1      -0.009  -1.445   0.467  1.00  0.00           H  
HETATM   47  H22 UNL     1      -0.189  -1.974  -1.850  1.00  0.00           H  
HETATM   48  H23 UNL     1       0.270  -0.355  -2.407  1.00  0.00           H  
HETATM   49  H24 UNL     1      -2.124  -0.494  -2.484  1.00  0.00           H  
HETATM   50  H25 UNL     1      -1.720   0.653  -1.203  1.00  0.00           H  
HETATM   51  H26 UNL     1      -1.926  -1.014   0.560  1.00  0.00           H  
HETATM   52  H27 UNL     1      -2.239  -2.345  -0.591  1.00  0.00           H  
HETATM   53  H28 UNL     1      -4.229  -1.488   0.457  1.00  0.00           H  
HETATM   54  H29 UNL     1      -3.767   0.233  -0.007  1.00  0.00           H  
HETATM   55  H30 UNL     1      -4.107  -0.308  -2.393  1.00  0.00           H  
HETATM   56  H31 UNL     1      -4.497  -1.984  -2.039  1.00  0.00           H  
HETATM   57  H32 UNL     1      -5.959   0.595  -1.339  1.00  0.00           H  
HETATM   58  H33 UNL     1      -6.392  -0.606  -2.568  1.00  0.00           H  
HETATM   59  H34 UNL     1      -8.022  -0.852  -0.876  1.00  0.00           H  
HETATM   60  H35 UNL     1      -7.021  -2.288  -0.999  1.00  0.00           H  
HETATM   61  H36 UNL     1      -6.176  -2.083   1.232  1.00  0.00           H  
HETATM   62  H37 UNL     1      -7.853  -1.616   1.198  1.00  0.00           H  
HETATM   63  H38 UNL     1      -6.644  -0.154   2.607  1.00  0.00           H  
HETATM   64  H39 UNL     1      -5.809   0.656   1.179  1.00  0.00           H  
HETATM   65  H40 UNL     1      -8.810   0.362   1.559  1.00  0.00           H  
HETATM   66  H41 UNL     1      -7.945   1.115   0.189  1.00  0.00           H  
HETATM   67  H42 UNL     1      -7.626   2.079   3.056  1.00  0.00           H  
HETATM   68  H43 UNL     1      -6.858   2.736   1.586  1.00  0.00           H  
HETATM   69  H44 UNL     1      -9.534   2.810   2.505  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   41   42
CONECT   12   13   43   44
CONECT   13   14   45   46
CONECT   14   15   47   48
CONECT   15   16   49   50
CONECT   16   17   51   52
CONECT   17   18   53   54
CONECT   18   19   55   56
CONECT   19   20   57   58
CONECT   20   21   59   60
CONECT   21   22   61   62
CONECT   22   23   63   64
CONECT   23   24   65   66
CONECT   24   25   67   68
CONECT   25   69
END

HMDB0302963
     RDKit          3D
22-Hydroxydocosanoic acid
 69 68  0  0  0  0  0  0  0  0999 V2000
    8.4096    4.7461    0.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    3.5508    0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9329    3.1135   -0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675    2.6142    1.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6207    1.2417    0.8619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8585    0.2640    1.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8515   -1.1344    1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402   -1.2640   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7889   -0.7768   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -0.8800   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -0.3879   -1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -1.1822   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -0.7408   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175   -0.8821   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6718   -0.4240   -1.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -1.2737   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8225   -0.8404   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767   -0.9605   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9797   -0.5304   -1.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9613   -1.1996   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941   -1.2743    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6558    0.0613    1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9049    0.9178    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7704    2.2443    1.9735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9089    2.9836    1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6430    3.6303   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4861    2.9023    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0192    2.6277    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685    0.8877    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2001    1.2375   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3769    0.2429    2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8304    0.6026    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8963   -1.5341    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3482   -1.7685    1.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -0.5945   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2900   -2.2813   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456    0.2657    0.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2743   -1.4232    0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830   -1.9798   -1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994   -0.4049   -2.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424    0.6663   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -0.3148   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.2420   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3534   -1.0426    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303    0.3049    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0095   -1.4454    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895   -1.9736   -1.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -0.3553   -2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -0.4938   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198    0.6532   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261   -1.0139    0.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -2.3449   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291   -1.4882    0.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672    0.2332   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1067   -0.3079   -2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972   -1.9843   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590    0.5948   -1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3918   -0.6057   -2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0224   -0.8521   -0.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0212   -2.2884   -0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1760   -2.0826    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8526   -1.6165    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6440   -0.1543    2.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8091    0.6555    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8096    0.3624    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9448    1.1147    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6257    2.0789    3.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8579    2.7355    1.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5339    2.8103    2.5055 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
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  0
 21 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
22-Hydroxybehenic acid	ChEBI
Omega-hydroxybehenic acid	ChEBI
Omega-hydroxydocosanoic acid	ChEBI
Phellonic acid	ChEBI
22-Hydroxybehenate	Generator
Omega-hydroxybehenate	Generator
Omega-hydroxydocosanoate	Generator
Phellonate	Generator
22-Hydroxydocosanoate	Generator

Chemical Formula

C₂₂H₄₄O₃

Average Molecular Weight

356.591

Monoisotopic Molecular Weight

356.329045277

IUPAC Name

22-hydroxydocosanoic acid

Traditional Name

phellonic acid

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)

InChI Key

IBPVZXPSTLXWCG-UHFFFAOYSA-N

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
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:76322 )
omega-hydroxy fatty acid (CHEBI:76322 )
Hydroxy fatty acids (LMFA01050079 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302963)

Food

Vegetable

Tuber

Potato (FooDB: FOOD00175)

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	8.23	ALOGPS
logP	7.49	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	106.62 m³·mol⁻¹	ChemAxon
Polarizability	48.28 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]+	202.194	32859911
AllCCS	[M+H-H2O]+	199.815	32859911
AllCCS	[M+Na]+	205.019	32859911
AllCCS	[M+NH4]+	204.39	32859911
AllCCS	[M-H]-	194.449	32859911
AllCCS	[M+Na-2H]-	196.157	32859911
AllCCS	[M+HCOO]-	198.202	32859911
DeepCCS	[M+H]+	187.616	30932474
DeepCCS	[M-H]-	183.596	30932474
DeepCCS	[M-2H]-	220.567	30932474
DeepCCS	[M+Na]+	196.568	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-Hydroxydocosanoic acid 10V, Positive-QTOF	splash10-052r-0019000000-e61cbe69f9184dba139b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Hydroxydocosanoic acid 20V, Positive-QTOF	splash10-007c-2289000000-904288bda6a7d1378fc2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Hydroxydocosanoic acid 40V, Positive-QTOF	splash10-004i-5690000000-868dce19708f91756fd5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Hydroxydocosanoic acid 10V, Negative-QTOF	splash10-0a4i-0009000000-c8f2b600e2773edaa736	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Hydroxydocosanoic acid 20V, Negative-QTOF	splash10-0a4i-1019000000-86c5107a42a22692d1a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Hydroxydocosanoic acid 40V, Negative-QTOF	splash10-0a4l-9142000000-21a4c62664e97528ac61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Hydroxydocosanoic acid 10V, Positive-QTOF	splash10-052r-1009000000-7c55e32451f77c2a205a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Hydroxydocosanoic acid 20V, Positive-QTOF	splash10-059i-5039000000-78b52574830f47ad8a77	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Hydroxydocosanoic acid 40V, Positive-QTOF	splash10-0a4m-9100000000-dc3d74e9a275b6d4b3e6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Hydroxydocosanoic acid 10V, Negative-QTOF	splash10-0a4i-0009000000-eb4c73852cb2afffe96f	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Hydroxydocosanoic acid 20V, Negative-QTOF	splash10-0a4r-0009000000-9ffdc776c8a0e19432f0	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 22-Hydroxydocosanoic acid 40V, Negative-QTOF	splash10-052f-9123000000-9246182b8133b71546ae	2021-10-21	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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282922

PDB ID

Not Available

ChEBI ID

76322

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-Hydroxydocosanoic acid (HMDB0302963)

MOL for HMDB0302963 (22-Hydroxydocosanoic acid)

3D MOL for HMDB0302963 (22-Hydroxydocosanoic acid)

3D SDF for HMDB0302963 (22-Hydroxydocosanoic acid)

3D-SDF for HMDB0302963 (22-Hydroxydocosanoic acid)

PDB for HMDB0302963 (22-Hydroxydocosanoic acid)

3D PDB for HMDB0302963 (22-Hydroxydocosanoic acid)

SMILES for HMDB0302963 (22-Hydroxydocosanoic acid)

INCHI for HMDB0302963 (22-Hydroxydocosanoic acid)

Structure for HMDB0302963 (22-Hydroxydocosanoic acid)

3D Structure for HMDB0302963 (22-Hydroxydocosanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra