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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:10:24 UTC

Update Date

2021-09-23 22:10:25 UTC

HMDB ID

HMDB0302964

Secondary Accession Numbers

None

Metabolite Identification

Common Name

24-Hydroxytetracosanoic acid

Description

24-hydroxytetracosanoic acid, also known as 24-hydroxylignoceric acid or omega-hydroxylignocerate, is a member of the class of compounds known as very long-chain fatty acids. Very long-chain fatty acids are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Thus, 24-hydroxytetracosanoic acid is considered to be a fatty acid lipid molecule. 24-hydroxytetracosanoic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 24-hydroxytetracosanoic acid can be found in potato, which makes 24-hydroxytetracosanoic acid a potential biomarker for the consumption of this food product.

Structure

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


  Mrv1533004241511262D          

 27 26  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    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
   14.3270    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
   15.7559    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
   17.1849    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
   18.6138    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
   20.0427    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
   21.4717    8.2717    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
   22.9006    8.2717    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
   24.3296    8.2717    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
   25.7585    8.2717    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
   27.1874    8.2717    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
   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
   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0302964
     RDKit          3D
24-Hydroxytetracosanoic acid
 75 74  0  0  0  0  0  0  0  0999 V2000
    8.0999    1.9807   -2.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2119    1.4267   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2472    2.2929   -2.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5814    0.0497   -2.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484   -0.8567   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975   -0.6614   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697    0.6183    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881    0.5321    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689   -0.5844    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061   -0.5013    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420    0.7654    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    0.8852    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.2536    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -0.0270    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -1.1375    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743   -0.9312    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    0.3293    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    0.5664    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907   -0.5289    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845   -0.3516    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -0.2827   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3169   -0.0673   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2129   -1.1524   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6156   -1.0535   -1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5403   -0.0827   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412    1.3703   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4522    1.9696   -0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2089    2.5702   -3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5588    0.0492   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7887   -0.4111   -3.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.9409   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -0.9064   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448   -1.4842    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544   -0.9199    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217    1.4531    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793    0.8796   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241    1.5100    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459    0.3541    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452   -1.5683    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710   -0.4741    3.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   -1.3741    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -0.6302    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.7157    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667    1.6435    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.8877    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    1.8262    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -0.3403    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -1.2248    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.9339    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -0.0073   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -2.1086    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.3028    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -1.7884    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -0.8747   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    1.2335    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116    0.2097    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    1.5579    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936    0.7671   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -1.5388    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003   -0.5530    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2733    0.4903    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3246   -1.2827    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476   -1.2151   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    0.5301   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6120    0.9243   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3288   -0.0310   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7714   -2.1611   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1468   -1.3082   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6634   -0.9452   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1158   -2.0934   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6805   -0.3424    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6053   -0.3425   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4328    1.7791   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4589    1.7953   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7611    2.7447    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
M  END


  Mrv1533004241511262D          

 27 26  0  0  0  0            999 V2000
   12.1836    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8980    8.2717    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
   14.3270    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
   15.7559    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
   17.1849    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
   18.6138    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
   20.0427    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
   21.4717    8.2717    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
   22.9006    8.2717    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
   24.3296    8.2717    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
   25.7585    8.2717    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
   27.1874    8.2717    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
   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
   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302964

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H48O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(26)27/h25H,1-23H2,(H,26,27)

> <INCHI_KEY>
OVBKVWSHXDCSTK-UHFFFAOYSA-N

> <FORMULA>
C24H48O3

> <MOLECULAR_WEIGHT>
384.645

> <EXACT_MASS>
384.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.58780567346009

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
24-hydroxytetracosanoic acid

> <ALOGPS_LOGP>
8.76

> <JCHEM_LOGP>
8.376453481000002

> <ALOGPS_LOGS>
-6.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019704603348

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594590354228

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
115.82029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.92e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
24-hydroxytetracosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302964
     RDKit          3D
24-Hydroxytetracosanoic acid
 75 74  0  0  0  0  0  0  0  0999 V2000
    8.0999    1.9807   -2.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2119    1.4267   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2472    2.2929   -2.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5814    0.0497   -2.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484   -0.8567   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975   -0.6614   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697    0.6183    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881    0.5321    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689   -0.5844    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061   -0.5013    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420    0.7654    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    0.8852    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.2536    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -0.0270    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -1.1375    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743   -0.9312    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    0.3293    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    0.5664    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907   -0.5289    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845   -0.3516    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -0.2827   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3169   -0.0673   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2129   -1.1524   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6156   -1.0535   -1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5403   -0.0827   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412    1.3703   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4522    1.9696   -0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2089    2.5702   -3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5588    0.0492   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7887   -0.4111   -3.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.9409   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -0.9064   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448   -1.4842    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544   -0.9199    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217    1.4531    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793    0.8796   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241    1.5100    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459    0.3541    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452   -1.5683    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710   -0.4741    3.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   -1.3741    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -0.6302    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.7157    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667    1.6435    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.8877    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    1.8262    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -0.3403    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -1.2248    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.9339    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -0.0073   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -2.1086    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.3028    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -1.7884    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -0.8747   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    1.2335    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116    0.2097    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    1.5579    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936    0.7671   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -1.5388    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003   -0.5530    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2733    0.4903    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3246   -1.2827    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476   -1.2151   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    0.5301   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6120    0.9243   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3288   -0.0310   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7714   -2.1611   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1468   -1.3082   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6634   -0.9452   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1158   -2.0934   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6805   -0.3424    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6053   -0.3425   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4328    1.7791   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4589    1.7953   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7611    2.7447    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  O   UNK     0      22.743  14.670   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      56.085  15.440   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      54.751  13.130   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0302964
HETATM    1  O1  UNL     1       8.100   1.981  -2.435  1.00  0.00           O  
HETATM    2  C1  UNL     1       9.212   1.427  -2.559  1.00  0.00           C  
HETATM    3  O2  UNL     1      10.247   2.293  -2.997  1.00  0.00           O  
HETATM    4  C2  UNL     1       9.581   0.050  -2.322  1.00  0.00           C  
HETATM    5  C3  UNL     1       8.648  -0.857  -1.641  1.00  0.00           C  
HETATM    6  C4  UNL     1       8.298  -0.661  -0.225  1.00  0.00           C  
HETATM    7  C5  UNL     1       7.670   0.618   0.182  1.00  0.00           C  
HETATM    8  C6  UNL     1       7.388   0.532   1.687  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.469  -0.584   2.052  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.106  -0.501   1.402  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.442   0.765   1.827  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.086   0.885   1.212  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.173  -0.254   1.596  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.808  -0.027   0.932  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.120  -1.138   1.285  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.474  -0.931   0.643  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.112   0.329   1.093  1.00  0.00           C  
HETATM   18  C16 UNL     1      -3.459   0.566   0.472  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.391  -0.529   0.830  1.00  0.00           C  
HETATM   20  C18 UNL     1      -5.784  -0.352   0.263  1.00  0.00           C  
HETATM   21  C19 UNL     1      -5.850  -0.283  -1.200  1.00  0.00           C  
HETATM   22  C20 UNL     1      -7.317  -0.067  -1.642  1.00  0.00           C  
HETATM   23  C21 UNL     1      -8.213  -1.152  -1.219  1.00  0.00           C  
HETATM   24  C22 UNL     1      -9.616  -1.054  -1.633  1.00  0.00           C  
HETATM   25  C23 UNL     1     -10.540  -0.083  -1.106  1.00  0.00           C  
HETATM   26  C24 UNL     1     -10.441   1.370  -1.135  1.00  0.00           C  
HETATM   27  O3  UNL     1      -9.452   1.970  -0.399  1.00  0.00           O  
HETATM   28  H1  UNL     1      10.209   2.570  -3.983  1.00  0.00           H  
HETATM   29  H2  UNL     1      10.559   0.049  -1.748  1.00  0.00           H  
HETATM   30  H3  UNL     1       9.789  -0.411  -3.344  1.00  0.00           H  
HETATM   31  H4  UNL     1       8.996  -1.941  -1.761  1.00  0.00           H  
HETATM   32  H5  UNL     1       7.650  -0.906  -2.205  1.00  0.00           H  
HETATM   33  H6  UNL     1       7.545  -1.484   0.039  1.00  0.00           H  
HETATM   34  H7  UNL     1       9.154  -0.920   0.467  1.00  0.00           H  
HETATM   35  H8  UNL     1       8.422   1.453   0.062  1.00  0.00           H  
HETATM   36  H9  UNL     1       6.779   0.880  -0.376  1.00  0.00           H  
HETATM   37  H10 UNL     1       7.024   1.510   2.026  1.00  0.00           H  
HETATM   38  H11 UNL     1       8.346   0.354   2.239  1.00  0.00           H  
HETATM   39  H12 UNL     1       6.945  -1.568   1.945  1.00  0.00           H  
HETATM   40  H13 UNL     1       6.271  -0.474   3.154  1.00  0.00           H  
HETATM   41  H14 UNL     1       4.533  -1.374   1.800  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.158  -0.630   0.310  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.303   0.716   2.930  1.00  0.00           H  
HETATM   44  H17 UNL     1       5.067   1.643   1.546  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.130   0.888   0.093  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.579   1.826   1.512  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.056  -0.340   2.689  1.00  0.00           H  
HETATM   48  H21 UNL     1       2.596  -1.225   1.231  1.00  0.00           H  
HETATM   49  H22 UNL     1       0.447   0.934   1.359  1.00  0.00           H  
HETATM   50  H23 UNL     1       0.976  -0.007  -0.146  1.00  0.00           H  
HETATM   51  H24 UNL     1       0.273  -2.109   0.879  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.214  -1.303   2.376  1.00  0.00           H  
HETATM   53  H26 UNL     1      -2.140  -1.788   0.834  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.351  -0.875  -0.468  1.00  0.00           H  
HETATM   55  H28 UNL     1      -1.484   1.233   0.927  1.00  0.00           H  
HETATM   56  H29 UNL     1      -2.312   0.210   2.201  1.00  0.00           H  
HETATM   57  H30 UNL     1      -3.804   1.558   0.896  1.00  0.00           H  
HETATM   58  H31 UNL     1      -3.394   0.767  -0.620  1.00  0.00           H  
HETATM   59  H32 UNL     1      -4.052  -1.539   0.525  1.00  0.00           H  
HETATM   60  H33 UNL     1      -4.500  -0.553   1.933  1.00  0.00           H  
HETATM   61  H34 UNL     1      -6.273   0.490   0.778  1.00  0.00           H  
HETATM   62  H35 UNL     1      -6.325  -1.283   0.606  1.00  0.00           H  
HETATM   63  H36 UNL     1      -5.548  -1.215  -1.718  1.00  0.00           H  
HETATM   64  H37 UNL     1      -5.293   0.530  -1.681  1.00  0.00           H  
HETATM   65  H38 UNL     1      -7.612   0.924  -1.336  1.00  0.00           H  
HETATM   66  H39 UNL     1      -7.329  -0.031  -2.777  1.00  0.00           H  
HETATM   67  H40 UNL     1      -7.771  -2.161  -1.564  1.00  0.00           H  
HETATM   68  H41 UNL     1      -8.147  -1.308  -0.081  1.00  0.00           H  
HETATM   69  H42 UNL     1      -9.663  -0.945  -2.790  1.00  0.00           H  
HETATM   70  H43 UNL     1     -10.116  -2.093  -1.516  1.00  0.00           H  
HETATM   71  H44 UNL     1     -10.681  -0.342   0.038  1.00  0.00           H  
HETATM   72  H45 UNL     1     -11.605  -0.343  -1.528  1.00  0.00           H  
HETATM   73  H46 UNL     1     -11.433   1.779  -0.728  1.00  0.00           H  
HETATM   74  H47 UNL     1     -10.459   1.795  -2.190  1.00  0.00           H  
HETATM   75  H48 UNL     1      -9.761   2.745   0.118  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   28
CONECT    4    5   29   30
CONECT    5    6   31   32
CONECT    6    7   33   34
CONECT    7    8   35   36
CONECT    8    9   37   38
CONECT    9   10   39   40
CONECT   10   11   41   42
CONECT   11   12   43   44
CONECT   12   13   45   46
CONECT   13   14   47   48
CONECT   14   15   49   50
CONECT   15   16   51   52
CONECT   16   17   53   54
CONECT   17   18   55   56
CONECT   18   19   57   58
CONECT   19   20   59   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   65   66
CONECT   23   24   67   68
CONECT   24   25   69   70
CONECT   25   26   71   72
CONECT   26   27   73   74
CONECT   27   75
END

HMDB0302964
     RDKit          3D
24-Hydroxytetracosanoic acid
 75 74  0  0  0  0  0  0  0  0999 V2000
    8.0999    1.9807   -2.4353 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2119    1.4267   -2.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2472    2.2929   -2.9973 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5814    0.0497   -2.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6484   -0.8567   -1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975   -0.6614   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6697    0.6183    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3881    0.5321    1.6865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4689   -0.5844    2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1061   -0.5013    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420    0.7654    1.8275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    0.8852    1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.2536    1.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -0.0270    0.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199   -1.1375    1.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743   -0.9312    0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    0.3293    1.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    0.5664    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3907   -0.5289    0.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7845   -0.3516    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504   -0.2827   -1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3169   -0.0673   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2129   -1.1524   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6156   -1.0535   -1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5403   -0.0827   -1.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4412    1.3703   -1.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4522    1.9696   -0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2089    2.5702   -3.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5588    0.0492   -1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7887   -0.4111   -3.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.9409   -1.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6502   -0.9064   -2.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5448   -1.4842    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544   -0.9199    0.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217    1.4531    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793    0.8796   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241    1.5100    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3459    0.3541    2.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452   -1.5683    1.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710   -0.4741    3.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   -1.3741    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1583   -0.6302    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    0.7157    2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0667    1.6435    1.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    0.8877    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    1.8262    1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564   -0.3403    2.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -1.2248    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    0.9339    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9760   -0.0073   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733   -2.1086    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2141   -1.3028    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1397   -1.7884    0.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514   -0.8747   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    1.2335    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116    0.2097    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    1.5579    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3936    0.7671   -0.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519   -1.5388    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003   -0.5530    1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2733    0.4903    0.7783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3246   -1.2827    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5476   -1.2151   -1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2933    0.5301   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6120    0.9243   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3288   -0.0310   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7714   -2.1611   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1468   -1.3082   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6634   -0.9452   -2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1158   -2.0934   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6805   -0.3424    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6053   -0.3425   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4328    1.7791   -0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4589    1.7953   -2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7611    2.7447    0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 13 47  1  0
 13 48  1  0
 14 49  1  0
 14 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  0
 24 70  1  0
 25 71  1  0
 25 72  1  0
 26 73  1  0
 26 74  1  0
 27 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
24-Hydroxylignoceric acid	ChEBI
Omega-hydroxylignoceric acid	ChEBI
24-Hydroxylignocerate	Generator
Omega-hydroxylignocerate	Generator
Omega-hydroxytetracosanoate	Generator
24-Hydroxytetracosanoate	Generator

Chemical Formula

C₂₄H₄₈O₃

Average Molecular Weight

384.645

Monoisotopic Molecular Weight

384.360345406

IUPAC Name

24-hydroxytetracosanoic acid

Traditional Name

24-hydroxytetracosanoic acid

CAS Registry Number

Not Available

SMILES

OCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C24H48O3/c25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24(26)27/h25H,1-23H2,(H,26,27)

InChI Key

OVBKVWSHXDCSTK-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

straight-chain fatty acid (CHEBI:76930 )
very long-chain fatty acid (CHEBI:76930 )
omega-hydroxy fatty acid (CHEBI:76930 )
Hydroxy fatty acids (LMFA01050213 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302964)

Food

Vegetable

Tuber

Potato (FooDB: FOOD00175)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.76	ALOGPS
logP	8.38	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	115.82 m³·mol⁻¹	ChemAxon
Polarizability	52.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	212.433	32859911
AllCCS	[M+H-H2O]+	210.257	32859911
AllCCS	[M+Na]+	215.011	32859911
AllCCS	[M+NH4]+	214.437	32859911
AllCCS	[M-H]-	200.868	32859911
AllCCS	[M+Na-2H]-	202.924	32859911
AllCCS	[M+HCOO]-	205.353	32859911
DeepCCS	[M+H]+	193.429	30932474
DeepCCS	[M-H]-	190.701	30932474
DeepCCS	[M-2H]-	225.954	30932474
DeepCCS	[M+Na]+	202.244	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxytetracosanoic acid 10V, Positive-QTOF	splash10-014r-0009000000-4c236ae26fca6e934016	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxytetracosanoic acid 20V, Positive-QTOF	splash10-01bj-1119000000-91f5bae69d5794e24ee9	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxytetracosanoic acid 40V, Positive-QTOF	splash10-0a4l-7895000000-13d80b0bb60852b7b856	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxytetracosanoic acid 10V, Negative-QTOF	splash10-001i-0009000000-748a757c6acead5a8fd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxytetracosanoic acid 20V, Negative-QTOF	splash10-00lr-1009000000-446e39e6fe080b86f3fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxytetracosanoic acid 40V, Negative-QTOF	splash10-0a4l-9005000000-d7a9c6323db79c94a723	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxytetracosanoic acid 10V, Positive-QTOF	splash10-014r-1009000000-3b5a64af6854ac66a995	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxytetracosanoic acid 20V, Positive-QTOF	splash10-014j-5039000000-3503e4891f0a948cdc95	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxytetracosanoic acid 40V, Positive-QTOF	splash10-0a4l-9100000000-3332f1f3a03ae4e8f87e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxytetracosanoic acid 10V, Negative-QTOF	splash10-001i-0009000000-6bc2d33a27a83115747d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxytetracosanoic acid 20V, Negative-QTOF	splash10-00lr-0009000000-590824ba9307ab401b87	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 24-Hydroxytetracosanoic acid 40V, Negative-QTOF	splash10-052f-9114000000-af4750016ce75aa43615	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007076

KNApSAcK ID

C00035007

Chemspider ID

4472205

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

76930

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 24-Hydroxytetracosanoic acid (HMDB0302964)

MOL for HMDB0302964 (24-Hydroxytetracosanoic acid)

3D MOL for HMDB0302964 (24-Hydroxytetracosanoic acid)

3D SDF for HMDB0302964 (24-Hydroxytetracosanoic acid)

3D-SDF for HMDB0302964 (24-Hydroxytetracosanoic acid)

PDB for HMDB0302964 (24-Hydroxytetracosanoic acid)

3D PDB for HMDB0302964 (24-Hydroxytetracosanoic acid)

SMILES for HMDB0302964 (24-Hydroxytetracosanoic acid)

INCHI for HMDB0302964 (24-Hydroxytetracosanoic acid)

Structure for HMDB0302964 (24-Hydroxytetracosanoic acid)

3D Structure for HMDB0302964 (24-Hydroxytetracosanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra