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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2014-04-11 22:17:13 UTC

Update Date

2022-09-22 18:34:28 UTC

HMDB ID

HMDB0061660

Secondary Accession Numbers

HMDB61660

Metabolite Identification

Common Name

2(R)-hydroxydocosanoic acid

Description

2(R)-hydroxydocosanoic acid, also known as a-hydroxybehenate or a-hydroxydocosanoate, 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. 2(R)-hydroxydocosanoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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

HMDB0061660
     RDKit          3D
2(R)-hydroxydocosanoic acid
 69 68  0  0  0  0  0  0  0  0999 V2000
    9.7125    1.4388   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6174    0.4035   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    1.1160   -1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    0.1369   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    0.9262   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -0.0166   -1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -0.9712   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -1.8864   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -1.1694   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -0.3912    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    0.3120    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    1.1266    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    0.3062    2.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -0.7559    2.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -0.1280    2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663   -1.2410    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5394   -0.6566    2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    0.1351    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787   -0.7433    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289    0.0171   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7464    0.6536   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1583    1.5853   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6752    1.3396   -2.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3123    0.6379   -3.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9993    2.6688   -2.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2907    2.4238   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2547    1.5661   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297    1.1734   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7598   -0.1596   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115   -0.2858   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    1.7323   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2010    1.7087   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -0.5816   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444   -0.4362   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427    1.5745   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    1.5667   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -0.6328   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    0.5097   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -0.4827    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -1.6665   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -2.5466    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -2.5870   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -1.9711   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.4771   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    0.3189    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -1.1258    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -0.4105    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    1.0240   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    1.6388    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    1.8963    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    1.0185    3.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -0.0934    3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.4594    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -1.3431    3.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    0.6226    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.2940    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -1.7561    3.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -1.9709    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2799   -1.4611    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208    0.0292    3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158    1.0780    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7581    0.3867    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175   -1.5858    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617   -1.2144    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -0.6392   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.8643   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5568   -0.1394   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1265    1.6881   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9425    3.0439   -2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 21 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 25 69  1  0
M  END


  Mrv0541 04111415172D          

 25 24  0  0  0  0            999 V2000
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    6.3197    0.0000 O   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
   13.0895    8.3822    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061660

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)

> <INCHI_KEY>
RPGJJWLCCOPDAZ-UHFFFAOYSA-N

> <FORMULA>
C22H44O3

> <MOLECULAR_WEIGHT>
356.583

> <EXACT_MASS>
356.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.040406610913706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxydocosanoic acid

> <ALOGPS_LOGP>
8.57

> <JCHEM_LOGP>
8.052928847

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.284148890034412

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.255557640559995

> <JCHEM_PKA_STRONGEST_BASIC>
-3.797528712514443

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
106.1818

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy behenic

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0061660
     RDKit          3D
2(R)-hydroxydocosanoic acid
 69 68  0  0  0  0  0  0  0  0999 V2000
    9.7125    1.4388   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6174    0.4035   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    1.1160   -1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    0.1369   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    0.9262   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -0.0166   -1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -0.9712   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -1.8864   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -1.1694   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -0.3912    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    0.3120    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    1.1266    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    0.3062    2.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -0.7559    2.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -0.1280    2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663   -1.2410    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5394   -0.6566    2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    0.1351    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787   -0.7433    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289    0.0171   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7464    0.6536   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1583    1.5853   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6752    1.3396   -2.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3123    0.6379   -3.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9993    2.6688   -2.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2907    2.4238   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2547    1.5661   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297    1.1734   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7598   -0.1596   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115   -0.2858   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    1.7323   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2010    1.7087   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -0.5816   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444   -0.4362   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427    1.5745   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    1.5667   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -0.6328   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    0.5097   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -0.4827    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -1.6665   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -2.5466    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -2.5870   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -1.9711   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.4771   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    0.3189    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -1.1258    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -0.4105    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    1.0240   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    1.6388    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    1.8963    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    1.0185    3.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -0.0934    3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.4594    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -1.3431    3.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    0.6226    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.2940    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -1.7561    3.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -1.9709    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2799   -1.4611    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208    0.0292    3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158    1.0780    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7581    0.3867    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175   -1.5858    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617   -1.2144    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -0.6392   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.8643   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5568   -0.1394   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1265    1.6881   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9425    3.0439   -2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 21 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 25 69  1  0
M  END

HEADER    PROTEIN                                 11-APR-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-APR-14         0                                  
HETATM    1  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      21.766  14.107   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      23.100  11.797   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      24.434  15.647   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.769  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.771  14.107   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      39.104  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    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                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

COMPND    HMDB0061660
HETATM    1  C1  UNL     1       9.712   1.439  -1.304  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.617   0.403  -1.400  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.296   1.116  -1.437  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.138   0.137  -1.533  1.00  0.00           C  
HETATM    5  C5  UNL     1       4.861   0.926  -1.565  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.693  -0.017  -1.666  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.598  -0.971  -0.523  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.413  -1.886  -0.677  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.088  -1.169  -0.740  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.933  -0.391   0.563  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.407   0.312   0.473  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.687   1.127   1.713  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.722   0.306   2.963  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.768  -0.756   2.925  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.130  -0.128   2.753  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.166  -1.241   2.727  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.539  -0.657   2.558  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.651   0.135   1.255  1.00  0.00           C  
HETATM   19  C19 UNL     1      -5.379  -0.743   0.067  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.429   0.017  -1.214  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.746   0.654  -1.484  1.00  0.00           C  
HETATM   22  O1  UNL     1      -7.158   1.585  -0.562  1.00  0.00           O  
HETATM   23  C22 UNL     1      -6.675   1.340  -2.824  1.00  0.00           C  
HETATM   24  O2  UNL     1      -6.312   0.638  -3.802  1.00  0.00           O  
HETATM   25  O3  UNL     1      -6.999   2.669  -2.929  1.00  0.00           O  
HETATM   26  H1  UNL     1       9.291   2.424  -1.026  1.00  0.00           H  
HETATM   27  H2  UNL     1      10.255   1.566  -2.267  1.00  0.00           H  
HETATM   28  H3  UNL     1      10.430   1.173  -0.489  1.00  0.00           H  
HETATM   29  H4  UNL     1       8.760  -0.160  -2.362  1.00  0.00           H  
HETATM   30  H5  UNL     1       8.712  -0.286  -0.533  1.00  0.00           H  
HETATM   31  H6  UNL     1       7.275   1.732  -2.352  1.00  0.00           H  
HETATM   32  H7  UNL     1       7.201   1.709  -0.511  1.00  0.00           H  
HETATM   33  H8  UNL     1       6.179  -0.582  -0.694  1.00  0.00           H  
HETATM   34  H9  UNL     1       6.244  -0.436  -2.475  1.00  0.00           H  
HETATM   35  H10 UNL     1       4.743   1.575  -0.664  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.858   1.567  -2.484  1.00  0.00           H  
HETATM   37  H12 UNL     1       3.872  -0.633  -2.592  1.00  0.00           H  
HETATM   38  H13 UNL     1       2.730   0.510  -1.786  1.00  0.00           H  
HETATM   39  H14 UNL     1       3.606  -0.483   0.471  1.00  0.00           H  
HETATM   40  H15 UNL     1       4.493  -1.667  -0.485  1.00  0.00           H  
HETATM   41  H16 UNL     1       2.417  -2.547   0.240  1.00  0.00           H  
HETATM   42  H17 UNL     1       2.549  -2.587  -1.530  1.00  0.00           H  
HETATM   43  H18 UNL     1       0.303  -1.971  -0.753  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.990  -0.477  -1.574  1.00  0.00           H  
HETATM   45  H20 UNL     1       1.765   0.319   0.689  1.00  0.00           H  
HETATM   46  H21 UNL     1       0.985  -1.126   1.381  1.00  0.00           H  
HETATM   47  H22 UNL     1      -1.189  -0.411   0.243  1.00  0.00           H  
HETATM   48  H23 UNL     1      -0.336   1.024  -0.377  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.658   1.639   1.591  1.00  0.00           H  
HETATM   50  H25 UNL     1       0.136   1.896   1.812  1.00  0.00           H  
HETATM   51  H26 UNL     1      -0.928   1.019   3.803  1.00  0.00           H  
HETATM   52  H27 UNL     1       0.292  -0.093   3.173  1.00  0.00           H  
HETATM   53  H28 UNL     1      -1.642  -1.459   2.072  1.00  0.00           H  
HETATM   54  H29 UNL     1      -1.694  -1.343   3.865  1.00  0.00           H  
HETATM   55  H30 UNL     1      -3.320   0.623   3.521  1.00  0.00           H  
HETATM   56  H31 UNL     1      -3.155   0.294   1.705  1.00  0.00           H  
HETATM   57  H32 UNL     1      -4.115  -1.756   3.709  1.00  0.00           H  
HETATM   58  H33 UNL     1      -3.876  -1.971   1.970  1.00  0.00           H  
HETATM   59  H34 UNL     1      -6.280  -1.461   2.540  1.00  0.00           H  
HETATM   60  H35 UNL     1      -5.721   0.029   3.400  1.00  0.00           H  
HETATM   61  H36 UNL     1      -5.116   1.078   1.261  1.00  0.00           H  
HETATM   62  H37 UNL     1      -6.758   0.387   1.223  1.00  0.00           H  
HETATM   63  H38 UNL     1      -6.118  -1.586   0.058  1.00  0.00           H  
HETATM   64  H39 UNL     1      -4.362  -1.214   0.144  1.00  0.00           H  
HETATM   65  H40 UNL     1      -5.099  -0.639  -2.064  1.00  0.00           H  
HETATM   66  H41 UNL     1      -4.676   0.864  -1.135  1.00  0.00           H  
HETATM   67  H42 UNL     1      -7.557  -0.139  -1.594  1.00  0.00           H  
HETATM   68  H43 UNL     1      -8.126   1.688  -0.529  1.00  0.00           H  
HETATM   69  H44 UNL     1      -7.942   3.044  -2.934  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3   29   30
CONECT    3    4   31   32
CONECT    4    5   33   34
CONECT    5    6   35   36
CONECT    6    7   37   38
CONECT    7    8   39   40
CONECT    8    9   41   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   49   50
CONECT   13   14   51   52
CONECT   14   15   53   54
CONECT   15   16   55   56
CONECT   16   17   57   58
CONECT   17   18   59   60
CONECT   18   19   61   62
CONECT   19   20   63   64
CONECT   20   21   65   66
CONECT   21   22   23   67
CONECT   22   68
CONECT   23   24   24   25
CONECT   25   69
END

HMDB0061660
     RDKit          3D
2(R)-hydroxydocosanoic acid
 69 68  0  0  0  0  0  0  0  0999 V2000
    9.7125    1.4388   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6174    0.4035   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2964    1.1160   -1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    0.1369   -1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    0.9262   -1.5645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6929   -0.0166   -1.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -0.9712   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -1.8864   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0881   -1.1694   -0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -0.3912    0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4070    0.3120    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6871    1.1266    1.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    0.3062    2.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -0.7559    2.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1299   -0.1280    2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1663   -1.2410    2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5394   -0.6566    2.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    0.1351    1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787   -0.7433    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4289    0.0171   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7464    0.6536   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1583    1.5853   -0.5618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6752    1.3396   -2.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3123    0.6379   -3.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9993    2.6688   -2.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2907    2.4238   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2547    1.5661   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4297    1.1734   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7598   -0.1596   -2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7115   -0.2858   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    1.7323   -2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2010    1.7087   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787   -0.5816   -0.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2444   -0.4362   -2.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7427    1.5745   -0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    1.5667   -2.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8717   -0.6328   -2.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    0.5097   -1.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6059   -0.4827    0.4712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4934   -1.6665   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   -2.5466    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495   -2.5870   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3033   -1.9711   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.4771   -1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7649    0.3189    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -1.1258    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1893   -0.4105    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3356    1.0240   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    1.6388    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362    1.8963    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9277    1.0185    3.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -0.0934    3.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.4594    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -1.3431    3.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3198    0.6226    3.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    0.2940    1.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -1.7561    3.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757   -1.9709    1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2799   -1.4611    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7208    0.0292    3.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1158    1.0780    1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7581    0.3867    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1175   -1.5858    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3617   -1.2144    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987   -0.6392   -2.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6765    0.8643   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5568   -0.1394   -1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1265    1.6881   -0.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9425    3.0439   -2.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
 21 23  1  0
 23 24  2  0
 23 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  0
  6 38  1  0
  7 39  1  0
  7 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 12 50  1  0
 13 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 16 57  1  0
 16 58  1  0
 17 59  1  0
 17 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  0
 19 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 22 68  1  0
 25 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-22:0 fatty acid	ChEBI
alpha-Hydroxybehenic acid	ChEBI
alpha-Hydroxydocosanoic acid	ChEBI
a-Hydroxybehenate	Generator
a-Hydroxybehenic acid	Generator
alpha-Hydroxybehenate	Generator
Α-hydroxybehenate	Generator
Α-hydroxybehenic acid	Generator
a-Hydroxydocosanoate	Generator
a-Hydroxydocosanoic acid	Generator
alpha-Hydroxydocosanoate	Generator
Α-hydroxydocosanoate	Generator
Α-hydroxydocosanoic acid	Generator
2(R)-Hydroxydocosanoate	Generator

Chemical Formula

C₂₂H₄₄O₃

Average Molecular Weight

356.583

Monoisotopic Molecular Weight

356.329045274

IUPAC Name

2-hydroxydocosanoic acid

Traditional Name

2-hydroxy behenic

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O

InChI Identifier

InChI=1S/C22H44O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(23)22(24)25/h21,23H,2-20H2,1H3,(H,24,25)

InChI Key

RPGJJWLCCOPDAZ-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
Alpha-hydroxy acid
Hydroxy acid
Monosaccharide
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:76980 )
2-hydroxy fatty acid (CHEBI:76980 )
Hydroxy fatty acids (LMFA01050077 )

Ontology

Not Available

Exogenous (HMDB: HMDB0061660)

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
Water Solubility	0.00012 g/L	ALOGPS
logP	8.57	ALOGPS
logP	8.05	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-3.8	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	20	ChemAxon
Refractivity	106.18 m³·mol⁻¹	ChemAxon
Polarizability	48.04 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
DarkChem	[M+H]+	195.488	31661259
DarkChem	[M-H]-	194.694	31661259
DeepCCS	[M+H]+	191.466	30932474
DeepCCS	[M-H]-	187.888	30932474
DeepCCS	[M-2H]-	223.991	30932474
DeepCCS	[M+Na]+	200.281	30932474
AllCCS	[M+H]+	207.0	32859911
AllCCS	[M+H-H2O]+	204.6	32859911
AllCCS	[M+NH4]+	209.2	32859911
AllCCS	[M+Na]+	209.8	32859911
AllCCS	[M-H]-	194.0	32859911
AllCCS	[M+Na-2H]-	195.6	32859911
AllCCS	[M+HCOO]-	197.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	11.34 minutes	32390414
Predicted by Siyang on May 30, 2022	27.1611 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.41 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3573.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	722.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	285.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	350.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	668.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1173.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1113.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	119.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2537.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	716.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2200.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	944.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	577.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	808.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	621.6 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2(R)-hydroxydocosanoic acid	CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O	3850.7	Standard polar	33892256
2(R)-hydroxydocosanoic acid	CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O	2591.1	Standard non polar	33892256
2(R)-hydroxydocosanoic acid	CCCCCCCCCCCCCCCCCCCCC(O)C(O)=O	2724.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2(R)-hydroxydocosanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)O	2772.9	Semi standard non polar	33892256
2(R)-hydroxydocosanoic acid,1TMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)O[Si](C)(C)C	2777.2	Semi standard non polar	33892256
2(R)-hydroxydocosanoic acid,2TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2811.1	Semi standard non polar	33892256
2(R)-hydroxydocosanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O	3043.0	Semi standard non polar	33892256
2(R)-hydroxydocosanoic acid,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCCCCC(O)C(=O)O[Si](C)(C)C(C)(C)C	3027.4	Semi standard non polar	33892256
2(R)-hydroxydocosanoic acid,2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3303.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2(R)-hydroxydocosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0296-8795000000-e78d072fa75499ad569d	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2(R)-hydroxydocosanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-003i-9442300000-a3cf457efed1f68e00a9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2(R)-hydroxydocosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2(R)-hydroxydocosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2(R)-hydroxydocosanoic acid 10V, Positive-QTOF	splash10-0a4r-0019000000-de8246c62c65352559a1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2(R)-hydroxydocosanoic acid 20V, Positive-QTOF	splash10-06sr-4597000000-fbc11e05736eb0a5a796	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2(R)-hydroxydocosanoic acid 40V, Positive-QTOF	splash10-0006-6890000000-b80a0bb5bce1f149f24c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2(R)-hydroxydocosanoic acid 10V, Negative-QTOF	splash10-0a4i-0009000000-0e25ea3247d9dcd7f578	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2(R)-hydroxydocosanoic acid 20V, Negative-QTOF	splash10-0bt9-0039000000-da72f36dedc9702953b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2(R)-hydroxydocosanoic acid 40V, Negative-QTOF	splash10-055f-9163000000-b21f74487f5c14e960d2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2(R)-hydroxydocosanoic acid 10V, Positive-QTOF	splash10-0a4i-2019000000-0deb9d508f624f48c258	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2(R)-hydroxydocosanoic acid 20V, Positive-QTOF	splash10-0a4r-8339000000-2c2b2da1add138a5a51d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2(R)-hydroxydocosanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-ab8d2bf48f2d43327608	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2(R)-hydroxydocosanoic acid 10V, Negative-QTOF	splash10-0a4i-0009000000-e81cc31facf80e2bb5d0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2(R)-hydroxydocosanoic acid 20V, Negative-QTOF	splash10-0a4i-1009000000-4bfc7260e65373b23fdd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2(R)-hydroxydocosanoic acid 40V, Negative-QTOF	splash10-0006-9000000000-fbb6901c4ee460102197	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB007024

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

CPD-9780

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

193484

PDB ID

Not Available

ChEBI ID

76980

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

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

Showing metabocard for 2(R)-hydroxydocosanoic acid (HMDB0061660)

MOL for HMDB0061660 (2(R)-hydroxydocosanoic acid)

3D MOL for HMDB0061660 (2(R)-hydroxydocosanoic acid)

3D SDF for HMDB0061660 (2(R)-hydroxydocosanoic acid)

3D-SDF for HMDB0061660 (2(R)-hydroxydocosanoic acid)

PDB for HMDB0061660 (2(R)-hydroxydocosanoic acid)

3D PDB for HMDB0061660 (2(R)-hydroxydocosanoic acid)

SMILES for HMDB0061660 (2(R)-hydroxydocosanoic acid)

INCHI for HMDB0061660 (2(R)-hydroxydocosanoic acid)

Structure for HMDB0061660 (2(R)-hydroxydocosanoic acid)

3D Structure for HMDB0061660 (2(R)-hydroxydocosanoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra