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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:31:18 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040909

Secondary Accession Numbers

HMDB40909

Metabolite Identification

Common Name

2-Hydroxy-22-methyltetracosanoic acid

Description

2-Hydroxy-22-methyltetracosanoic acid 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. Based on a literature review a small amount of articles have been published on 2-Hydroxy-22-methyltetracosanoic acid.

Structure

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


  Mrv0541 05061312142D          

 28 27  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
M  END

HMDB0040909
     RDKit          3D
2-Hydroxy-22-methyltetracosanoic acid
 78 77  0  0  0  0  0  0  0  0999 V2000
   -9.6000   -1.0718    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8213   -0.6254   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2181    0.7607   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3821    1.3114   -2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097    0.7198   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9323   -0.2323   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -0.2382   -1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503    1.0954   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395    0.9900   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.5382    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    0.4562    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -0.4963    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -0.5527    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    0.7451    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    0.8990    1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.1147    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -1.3296    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -2.1122    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -1.8862    1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -0.5905    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463   -0.0154    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.9335   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112   -0.3191   -1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    1.0156   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    1.4927   -3.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.9195   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768    0.6241    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1218    1.1787   -1.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4360   -1.7522    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6724   -1.6159    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6312   -0.2190    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2920   -1.3195   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9143   -0.5920   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7939    1.4167   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7989    0.7605   -3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4540    1.1928   -2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1592    2.3839   -2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    1.7428   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8243    0.3734    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9492   -0.0236   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2958   -1.2733   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399   -0.9393   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392   -0.6756   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504    1.8854   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    1.3920   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    0.3959   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    2.0303   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    1.2892    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -0.4304    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    1.5039    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.0926    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -0.2565   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -1.5330    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -0.9974    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.2385    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    1.1607    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.5027    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    2.0023    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    0.8920    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385    0.5970    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.3010    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -1.4249    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -1.9124    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -1.9337   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -3.2347    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227   -2.7327    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941   -2.1492    2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796   -0.8099    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    0.1680    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.1561   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    0.9597    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918   -1.9285   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539   -1.1013   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963   -0.2188   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6633   -0.9658   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    1.7624   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9974    1.1701   -3.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913    1.6887   -1.5573 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
  3  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
 24 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  0
 28 78  1  0
M  END


  Mrv0541 05061312142D          

 28 27  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040909

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)CCCCCCCCCCCCCCCCCCCC(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H50O3/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(26)25(27)28/h23-24,26H,3-22H2,1-2H3,(H,27,28)

> <INCHI_KEY>
IJYLBYZUFMZUOS-UHFFFAOYSA-N

> <FORMULA>
C25H50O3

> <MOLECULAR_WEIGHT>
398.6627

> <EXACT_MASS>
398.375995466

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.07516735318275

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-22-methyltetracosanoic acid

> <ALOGPS_LOGP>
9.28

> <JCHEM_LOGP>
9.229085273333336

> <ALOGPS_LOGS>
-6.84

> <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>
119.93239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.74e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-22-methyltetracosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040909
     RDKit          3D
2-Hydroxy-22-methyltetracosanoic acid
 78 77  0  0  0  0  0  0  0  0999 V2000
   -9.6000   -1.0718    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8213   -0.6254   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2181    0.7607   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3821    1.3114   -2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097    0.7198   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9323   -0.2323   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -0.2382   -1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503    1.0954   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395    0.9900   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.5382    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    0.4562    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -0.4963    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -0.5527    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    0.7451    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    0.8990    1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.1147    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -1.3296    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -2.1122    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -1.8862    1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -0.5905    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463   -0.0154    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.9335   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112   -0.3191   -1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    1.0156   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    1.4927   -3.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.9195   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768    0.6241    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1218    1.1787   -1.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4360   -1.7522    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6724   -1.6159    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6312   -0.2190    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2920   -1.3195   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9143   -0.5920   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7939    1.4167   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7989    0.7605   -3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4540    1.1928   -2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1592    2.3839   -2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    1.7428   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8243    0.3734    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9492   -0.0236   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2958   -1.2733   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399   -0.9393   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392   -0.6756   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504    1.8854   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    1.3920   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    0.3959   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    2.0303   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    1.2892    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -0.4304    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    1.5039    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.0926    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -0.2565   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -1.5330    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -0.9974    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.2385    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    1.1607    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.5027    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    2.0023    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    0.8920    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385    0.5970    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.3010    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -1.4249    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -1.9124    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -1.9337   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -3.2347    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227   -2.7327    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941   -2.1492    2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796   -0.8099    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    0.1680    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.1561   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    0.9597    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918   -1.9285   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539   -1.1013   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963   -0.2188   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6633   -0.9658   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    1.7624   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9974    1.1701   -3.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913    1.6887   -1.5573 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
  3  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
 24 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  0
 28 78  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      24.076  15.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.744  16.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.410  14.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      40.081  15.441   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.747  14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      41.414  14.671   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.413  15.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.748  15.441   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.079  14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      44.082  14.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.746  15.441   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.415  15.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.412  14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.749  14.671   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.078  15.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.083  15.441   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.745  14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      49.416  14.671   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.411  15.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      50.750  15.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      28.077  14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      52.084  14.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.744  15.441   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      53.417  15.441   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      54.751  14.671   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      53.417  16.981   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      56.085  15.441   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      54.751  13.131   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   23                                                            
CONECT    3    1   23                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23    2    3   21                                                  
CONECT   24   22   25   26                                                  
CONECT   25   24   27   28                                                  
CONECT   26   24                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0040909
HETATM    1  C1  UNL     1      -9.600  -1.072   0.339  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.821  -0.625  -1.091  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.218   0.761  -1.228  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.382   1.311  -2.617  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.810   0.720  -0.753  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.932  -0.232  -1.529  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.510  -0.238  -1.010  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.850   1.095  -1.088  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.439   0.990  -0.554  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.393   0.538   0.865  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.951   0.456   1.350  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.143  -0.496   0.552  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.297  -0.553   1.120  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.979   0.745   1.068  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.313   0.899   1.646  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.494   0.115   1.219  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.524  -1.330   1.491  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.718  -2.112   1.063  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.018  -1.886   1.687  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.699  -0.591   1.636  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.946  -0.015   0.268  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.808  -0.933  -0.574  1.00  0.00           C  
HETATM   23  C23 UNL     1       8.011  -0.319  -1.922  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.666   1.016  -1.830  1.00  0.00           C  
HETATM   25  O1  UNL     1       8.800   1.493  -3.160  1.00  0.00           O  
HETATM   26  C25 UNL     1       9.989   0.919  -1.193  1.00  0.00           C  
HETATM   27  O2  UNL     1      10.177   0.624   0.003  1.00  0.00           O  
HETATM   28  O3  UNL     1      11.122   1.179  -1.990  1.00  0.00           O  
HETATM   29  H1  UNL     1     -10.436  -1.752   0.670  1.00  0.00           H  
HETATM   30  H2  UNL     1      -8.672  -1.616   0.509  1.00  0.00           H  
HETATM   31  H3  UNL     1      -9.631  -0.219   1.048  1.00  0.00           H  
HETATM   32  H4  UNL     1      -9.292  -1.320  -1.752  1.00  0.00           H  
HETATM   33  H5  UNL     1     -10.914  -0.592  -1.302  1.00  0.00           H  
HETATM   34  H6  UNL     1      -9.794   1.417  -0.543  1.00  0.00           H  
HETATM   35  H7  UNL     1      -8.799   0.760  -3.376  1.00  0.00           H  
HETATM   36  H8  UNL     1     -10.454   1.193  -2.888  1.00  0.00           H  
HETATM   37  H9  UNL     1      -9.159   2.384  -2.623  1.00  0.00           H  
HETATM   38  H10 UNL     1      -7.373   1.743  -0.709  1.00  0.00           H  
HETATM   39  H11 UNL     1      -7.824   0.373   0.308  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.949  -0.024  -2.619  1.00  0.00           H  
HETATM   41  H13 UNL     1      -7.296  -1.273  -1.413  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.940  -0.939  -1.657  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.539  -0.676  -0.011  1.00  0.00           H  
HETATM   44  H16 UNL     1      -5.350   1.885  -0.509  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.755   1.392  -2.159  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.823   0.396  -1.244  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.002   2.030  -0.577  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.888   1.289   1.508  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.842  -0.430   1.074  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.593   1.504   1.354  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.978   0.093   2.398  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.047  -0.256  -0.521  1.00  0.00           H  
HETATM   53  H25 UNL     1      -1.530  -1.533   0.607  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.251  -0.997   2.107  1.00  0.00           H  
HETATM   55  H27 UNL     1       0.837  -1.239   0.388  1.00  0.00           H  
HETATM   56  H28 UNL     1       0.997   1.161   0.009  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.321   1.503   1.604  1.00  0.00           H  
HETATM   58  H30 UNL     1       2.641   2.002   1.508  1.00  0.00           H  
HETATM   59  H31 UNL     1       2.244   0.892   2.802  1.00  0.00           H  
HETATM   60  H32 UNL     1       4.438   0.597   1.580  1.00  0.00           H  
HETATM   61  H33 UNL     1       3.548   0.301   0.070  1.00  0.00           H  
HETATM   62  H34 UNL     1       3.435  -1.425   2.648  1.00  0.00           H  
HETATM   63  H35 UNL     1       2.643  -1.912   1.108  1.00  0.00           H  
HETATM   64  H36 UNL     1       4.798  -1.934  -0.072  1.00  0.00           H  
HETATM   65  H37 UNL     1       4.466  -3.235   1.088  1.00  0.00           H  
HETATM   66  H38 UNL     1       6.723  -2.733   1.359  1.00  0.00           H  
HETATM   67  H39 UNL     1       5.894  -2.149   2.798  1.00  0.00           H  
HETATM   68  H40 UNL     1       7.780  -0.810   2.063  1.00  0.00           H  
HETATM   69  H41 UNL     1       6.328   0.168   2.319  1.00  0.00           H  
HETATM   70  H42 UNL     1       5.978   0.156  -0.237  1.00  0.00           H  
HETATM   71  H43 UNL     1       7.452   0.960   0.413  1.00  0.00           H  
HETATM   72  H44 UNL     1       7.292  -1.929  -0.702  1.00  0.00           H  
HETATM   73  H45 UNL     1       8.754  -1.101  -0.034  1.00  0.00           H  
HETATM   74  H46 UNL     1       6.996  -0.219  -2.390  1.00  0.00           H  
HETATM   75  H47 UNL     1       8.663  -0.966  -2.559  1.00  0.00           H  
HETATM   76  H48 UNL     1       8.002   1.762  -1.336  1.00  0.00           H  
HETATM   77  H49 UNL     1       7.997   1.170  -3.654  1.00  0.00           H  
HETATM   78  H50 UNL     1      11.891   1.689  -1.557  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4    5   34
CONECT    4   35   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   26   76
CONECT   25   77
CONECT   26   27   27   28
CONECT   28   78
END

HMDB0040909
     RDKit          3D
2-Hydroxy-22-methyltetracosanoic acid
 78 77  0  0  0  0  0  0  0  0999 V2000
   -9.6000   -1.0718    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8213   -0.6254   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2181    0.7607   -1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3821    1.3114   -2.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8097    0.7198   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9323   -0.2323   -1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5104   -0.2382   -1.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8503    1.0954   -1.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4395    0.9900   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    0.5382    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9509    0.4562    1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427   -0.4963    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2968   -0.5527    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    0.7451    1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    0.8990    1.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    0.1147    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238   -1.3296    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -2.1122    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -1.8862    1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -0.5905    1.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9463   -0.0154    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -0.9335   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0112   -0.3191   -1.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6657    1.0156   -1.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8000    1.4927   -3.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9892    0.9195   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1768    0.6241    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1218    1.1787   -1.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4360   -1.7522    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6724   -1.6159    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6312   -0.2190    1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2920   -1.3195   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9143   -0.5920   -1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7939    1.4167   -0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7989    0.7605   -3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4540    1.1928   -2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1592    2.3839   -2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3733    1.7428   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8243    0.3734    0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9492   -0.0236   -2.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2958   -1.2733   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399   -0.9393   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392   -0.6756   -0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3504    1.8854   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7547    1.3920   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229    0.3959   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0025    2.0303   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876    1.2892    1.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8424   -0.4304    1.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    1.5039    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.0926    2.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0467   -0.2565   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300   -1.5330    0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -0.9974    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -1.2385    0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    1.1607    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206    1.5027    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    2.0023    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439    0.8920    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4385    0.5970    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.3010    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -1.4249    2.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427   -1.9124    1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -1.9337   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -3.2347    1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227   -2.7327    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941   -2.1492    2.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796   -0.8099    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    0.1680    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    0.1561   -0.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    0.9597    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918   -1.9285   -0.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539   -1.1013   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9963   -0.2188   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6633   -0.9658   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    1.7624   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9974    1.1701   -3.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913    1.6887   -1.5573 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
  3  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
 24 26  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 25 77  1  0
 28 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Hydroxy-22-methyltetracosanoate	Generator

Chemical Formula

C₂₅H₅₀O₃

Average Molecular Weight

398.6627

Monoisotopic Molecular Weight

398.375995466

IUPAC Name

2-hydroxy-22-methyltetracosanoic acid

Traditional Name

2-hydroxy-22-methyltetracosanoic acid

CAS Registry Number

52900-16-0

SMILES

CCC(C)CCCCCCCCCCCCCCCCCCCC(O)C(O)=O

InChI Identifier

InChI=1S/C25H50O3/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24(26)25(27)28/h23-24,26H,3-22H2,1-2H3,(H,27,28)

InChI Key

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Urine (HMDB: HMDB0040909)

Cellular substructure

Membrane (HMDB: HMDB0040909)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040909)

Source

Endogenous

Endogenous (HMDB: HMDB0040909)

Animal

Animal (HMDB: HMDB0040909)

Exogenous

Food

Food (HMDB: HMDB0040909)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040909)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040909)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040909)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040909)

Nutrient

Nutrient (HMDB: HMDB0040909)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040909)

Emulsifier (HMDB: HMDB0040909)

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	6.2e-05 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.7e-05 g/L	ALOGPS
logP	9.28	ALOGPS
logP	9.23	ChemAxon
logS	-6.8	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	22	ChemAxon
Refractivity	119.93 m³·mol⁻¹	ChemAxon
Polarizability	54.08 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]+	205.479	31661259
DarkChem	[M-H]-	205.345	31661259
DeepCCS	[M+H]+	200.189	30932474
DeepCCS	[M-H]-	197.638	30932474
DeepCCS	[M-2H]-	230.968	30932474
DeepCCS	[M+Na]+	207.125	30932474
AllCCS	[M+H]+	220.4	32859911
AllCCS	[M+H-H2O]+	218.3	32859911
AllCCS	[M+NH4]+	222.4	32859911
AllCCS	[M+Na]+	222.9	32859911
AllCCS	[M-H]-	205.2	32859911
AllCCS	[M+Na-2H]-	207.8	32859911
AllCCS	[M+HCOO]-	210.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-22-methyltetracosanoic acid	CCC(C)CCCCCCCCCCCCCCCCCCCC(O)C(O)=O	4110.4	Standard polar	33892256
2-Hydroxy-22-methyltetracosanoic acid	CCC(C)CCCCCCCCCCCCCCCCCCCC(O)C(O)=O	2805.8	Standard non polar	33892256
2-Hydroxy-22-methyltetracosanoic acid	CCC(C)CCCCCCCCCCCCCCCCCCCC(O)C(O)=O	2997.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Hydroxy-22-methyltetracosanoic acid,1TMS,isomer #1	CCC(C)CCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)O	3033.3	Semi standard non polar	33892256
2-Hydroxy-22-methyltetracosanoic acid,1TMS,isomer #2	CCC(C)CCCCCCCCCCCCCCCCCCCC(O)C(=O)O[Si](C)(C)C	3038.5	Semi standard non polar	33892256
2-Hydroxy-22-methyltetracosanoic acid,2TMS,isomer #1	CCC(C)CCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	3042.0	Semi standard non polar	33892256
2-Hydroxy-22-methyltetracosanoic acid,1TBDMS,isomer #1	CCC(C)CCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O	3310.5	Semi standard non polar	33892256
2-Hydroxy-22-methyltetracosanoic acid,1TBDMS,isomer #2	CCC(C)CCCCCCCCCCCCCCCCCCCC(O)C(=O)O[Si](C)(C)C(C)(C)C	3295.3	Semi standard non polar	33892256
2-Hydroxy-22-methyltetracosanoic acid,2TBDMS,isomer #1	CCC(C)CCCCCCCCCCCCCCCCCCCC(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	3532.2	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-Hydroxy-22-methyltetracosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9617000000-07ffa2b8bcfc36ded0fa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-22-methyltetracosanoic acid GC-MS (2 TMS) - 70eV, Positive	splash10-004i-9440360000-e0fed3b4aa1b4dd24e0e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Hydroxy-22-methyltetracosanoic 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-Hydroxy-22-methyltetracosanoic acid 10V, Positive-QTOF	splash10-001j-0009000000-d25dd3f48d86e89df702	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-22-methyltetracosanoic acid 20V, Positive-QTOF	splash10-0fl0-3229000000-bf9b8cd18407ab2510dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-22-methyltetracosanoic acid 40V, Positive-QTOF	splash10-0a4i-9884000000-0d1ae33b6d6b10bd5808	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-22-methyltetracosanoic acid 10V, Negative-QTOF	splash10-0002-0009000000-1537c332904dcb6390c2	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-22-methyltetracosanoic acid 20V, Negative-QTOF	splash10-0ufs-0009000000-2ce52ecde3ac48d1e9a3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-22-methyltetracosanoic acid 40V, Negative-QTOF	splash10-0fk9-6009000000-ef90a219278712ffeee5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-22-methyltetracosanoic acid 10V, Negative-QTOF	splash10-0002-0009000000-6c7f2f6954e725c0269c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-22-methyltetracosanoic acid 20V, Negative-QTOF	splash10-0002-1009000000-52291476888f27697787	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-22-methyltetracosanoic acid 40V, Negative-QTOF	splash10-0006-9000000000-5d1c269735f2105e2d70	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-22-methyltetracosanoic acid 10V, Positive-QTOF	splash10-0002-2009000000-c54e2e19444cb0ea8376	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-22-methyltetracosanoic acid 20V, Positive-QTOF	splash10-0pc1-9158000000-3f2a375d878c5742e666	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Hydroxy-22-methyltetracosanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-de1e541a26af21e96e44	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB020746

KNApSAcK ID

Not Available

Chemspider ID

10473686

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23427392

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887641

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Hydroxy-22-methyltetracosanoic acid (HMDB0040909)

MOL for HMDB0040909 (2-Hydroxy-22-methyltetracosanoic acid)

3D MOL for HMDB0040909 (2-Hydroxy-22-methyltetracosanoic acid)

3D SDF for HMDB0040909 (2-Hydroxy-22-methyltetracosanoic acid)

3D-SDF for HMDB0040909 (2-Hydroxy-22-methyltetracosanoic acid)

PDB for HMDB0040909 (2-Hydroxy-22-methyltetracosanoic acid)

3D PDB for HMDB0040909 (2-Hydroxy-22-methyltetracosanoic acid)

SMILES for HMDB0040909 (2-Hydroxy-22-methyltetracosanoic acid)

INCHI for HMDB0040909 (2-Hydroxy-22-methyltetracosanoic acid)

Structure for HMDB0040909 (2-Hydroxy-22-methyltetracosanoic acid)

3D Structure for HMDB0040909 (2-Hydroxy-22-methyltetracosanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra