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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2006-05-22 14:17:50 UTC

Update Date

2022-03-07 02:49:15 UTC

HMDB ID

HMDB0002361

Secondary Accession Numbers

HMDB02361

Metabolite Identification

Common Name

Pentacosanoic acid

Description

Pentacosanoic acid, also known as pentacosanoate or hyenate, is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a pentacosanoate. Pentacosanoic 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. Pentacosanoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Pentacosanoic acid is a potentially toxic compound.

Structure

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

      
  Mrv1652301082022552D          

 27 26  0  0  0  0            999 V2000
   20.3963  -14.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1108  -12.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6847  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3991  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9701  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1136  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2557  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8281  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5412  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5426  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8267  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2571  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1122  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9715  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3977  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6860  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6832  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4006  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9688  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1150  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2542  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8295  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5398  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5439  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8253  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2585  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1108  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0002361
     RDKit          3D
Pentacosanoic acid
 77 76  0  0  0  0  0  0  0  0999 V2000
   -9.8602   -2.2754   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5281   -1.0341   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9615    0.2346   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5026    0.4126   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2104    0.4792    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6998    0.6578    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856    1.8904    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    2.2954    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    1.4382    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    0.2432    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -0.7285    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -0.3033    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    0.5871   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    0.9683   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.0143   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.1998    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192   -1.9342   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -1.4023    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -0.0994   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    0.1350    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156   -0.8875   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694   -0.6198   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    0.7112   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9648    1.0015   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9594    0.0622   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6109   -0.8529   -1.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3131    0.1692   -0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6084   -3.0831   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2409   -2.1472   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2890   -2.7095   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6063   -0.9778    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5989   -1.0816   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1349    0.2990   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5207    1.0776   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2126    1.3939   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8974   -0.3496   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4810   -0.4886    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7853    1.2925    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5398    0.5895    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2060   -0.2096    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8352    2.7997    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2831    1.7828   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    3.3271    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    2.5484    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    1.1996   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    2.1633    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.2954    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    0.6123    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -1.1804   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.6513    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.2331    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -1.2209    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    0.0009   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780    1.4639   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.4235    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    1.8685   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.3378   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    0.6096   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -1.9246   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -1.1068    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -2.9683    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -2.1839   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -2.1932   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -1.4637    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211    0.7667    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383    0.0732   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.2258    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9781    1.1252   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6229   -0.9576   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4245   -1.9211   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6474   -1.4178   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1734   -0.7349    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219    1.4990   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4916    0.7498   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2217    2.0174   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1276    1.0169    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6372    0.4825    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 27 77  1  0
M  END

      
  Mrv1652301082022552D          

 27 26  0  0  0  0            999 V2000
   20.3963  -14.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1108  -12.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6847  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3991  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9701  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1136  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2557  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8281  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5412  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5426  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8267  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2571  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1122  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9715  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3977  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6860  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6832  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4006  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9688  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1150  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2542  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8295  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5398  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5439  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8253  -14.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2585  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1108  -13.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0002361

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)

> <INCHI_KEY>
MWMPEAHGUXCSMY-UHFFFAOYSA-N

> <FORMULA>
C25H50O2

> <MOLECULAR_WEIGHT>
382.6633

> <EXACT_MASS>
382.381080844

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
53.73534900271944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentacosanoic acid

> <ALOGPS_LOGP>
9.73

> <JCHEM_LOGP>
10.25770076266667

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
118.49259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentacosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002361
     RDKit          3D
Pentacosanoic acid
 77 76  0  0  0  0  0  0  0  0999 V2000
   -9.8602   -2.2754   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5281   -1.0341   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9615    0.2346   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5026    0.4126   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2104    0.4792    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6998    0.6578    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856    1.8904    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    2.2954    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    1.4382    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    0.2432    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -0.7285    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -0.3033    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    0.5871   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    0.9683   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.0143   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.1998    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192   -1.9342   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -1.4023    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -0.0994   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    0.1350    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156   -0.8875   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694   -0.6198   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    0.7112   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9648    1.0015   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9594    0.0622   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6109   -0.8529   -1.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3131    0.1692   -0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6084   -3.0831   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2409   -2.1472   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2890   -2.7095   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6063   -0.9778    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5989   -1.0816   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1349    0.2990   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5207    1.0776   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2126    1.3939   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8974   -0.3496   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4810   -0.4886    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7853    1.2925    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5398    0.5895    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2060   -0.2096    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8352    2.7997    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2831    1.7828   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    3.3271    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    2.5484    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    1.1996   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    2.1633    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.2954    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    0.6123    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -1.1804   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.6513    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.2331    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -1.2209    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    0.0009   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780    1.4639   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.4235    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    1.8685   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.3378   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    0.6096   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -1.9246   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -1.1068    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -2.9683    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -2.1839   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -2.1932   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -1.4637    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211    0.7667    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383    0.0732   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.2258    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9781    1.1252   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6229   -0.9576   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4245   -1.9211   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6474   -1.4178   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1734   -0.7349    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219    1.4990   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4916    0.7498   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2217    2.0174   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1276    1.0169    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6372    0.4825    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 27 77  1  0
M  END

HEADER    PROTEIN                                 08-JAN-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JAN-20         0                                  
HETATM    1  O   UNK     0      38.073 -26.248   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      39.407 -23.938   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      55.411 -25.478   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      56.745 -26.248   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      54.078 -26.248   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      58.079 -25.478   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      52.744 -25.478   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      59.412 -26.248   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      51.410 -26.248   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      60.746 -25.478   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      50.077 -25.478   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      62.080 -26.248   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      48.743 -26.248   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      63.413 -25.478   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.409 -25.478   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      64.747 -26.248   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      46.075 -26.248   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      66.081 -25.478   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      44.742 -25.478   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      67.415 -26.248   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      43.408 -26.248   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      68.748 -25.478   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.074 -25.478   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      70.082 -26.248   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      40.741 -26.248   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      71.416 -25.478   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      39.407 -25.478   0.000  0.00  0.00           C+0
CONECT    1   27                                                            
CONECT    2   27                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    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   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24                                                            
CONECT   27    1    2   25                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   52    0
END

COMPND    HMDB0002361
HETATM    1  C1  UNL     1      -9.860  -2.275  -1.007  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.528  -1.034  -0.507  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.961   0.235  -1.099  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.503   0.413  -0.798  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.210   0.479   0.665  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.700   0.658   0.931  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.186   1.890   0.329  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.809   2.295   0.598  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.629   1.438   0.313  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.437   0.243   1.152  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.389  -0.729   0.826  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.969  -0.303   0.761  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.545   0.587  -0.351  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.892   0.968  -0.346  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.964   0.014  -0.612  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.166  -1.200   0.185  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.419  -1.934  -0.162  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.740  -1.402   0.138  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.217  -0.099  -0.354  1.00  0.00           C  
HETATM   20  C20 UNL     1       6.692   0.135   0.048  1.00  0.00           C  
HETATM   21  C21 UNL     1       7.616  -0.888  -0.504  1.00  0.00           C  
HETATM   22  C22 UNL     1       9.069  -0.620  -0.094  1.00  0.00           C  
HETATM   23  C23 UNL     1       9.562   0.711  -0.578  1.00  0.00           C  
HETATM   24  C24 UNL     1      10.965   1.002  -0.201  1.00  0.00           C  
HETATM   25  C25 UNL     1      11.959   0.062  -0.753  1.00  0.00           C  
HETATM   26  O1  UNL     1      11.611  -0.853  -1.531  1.00  0.00           O  
HETATM   27  O2  UNL     1      13.313   0.169  -0.424  1.00  0.00           O  
HETATM   28  H1  UNL     1     -10.608  -3.083  -1.259  1.00  0.00           H  
HETATM   29  H2  UNL     1      -9.241  -2.147  -1.895  1.00  0.00           H  
HETATM   30  H3  UNL     1      -9.289  -2.709  -0.136  1.00  0.00           H  
HETATM   31  H4  UNL     1     -10.606  -0.978   0.598  1.00  0.00           H  
HETATM   32  H5  UNL     1     -11.599  -1.082  -0.865  1.00  0.00           H  
HETATM   33  H6  UNL     1     -10.135   0.299  -2.171  1.00  0.00           H  
HETATM   34  H7  UNL     1     -10.521   1.078  -0.628  1.00  0.00           H  
HETATM   35  H8  UNL     1      -8.213   1.394  -1.279  1.00  0.00           H  
HETATM   36  H9  UNL     1      -7.897  -0.350  -1.329  1.00  0.00           H  
HETATM   37  H10 UNL     1      -8.481  -0.489   1.130  1.00  0.00           H  
HETATM   38  H11 UNL     1      -8.785   1.292   1.130  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.540   0.589   1.992  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.206  -0.210   0.383  1.00  0.00           H  
HETATM   41  H14 UNL     1      -6.835   2.800   0.612  1.00  0.00           H  
HETATM   42  H15 UNL     1      -6.283   1.783  -0.805  1.00  0.00           H  
HETATM   43  H16 UNL     1      -4.661   3.327   0.121  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.770   2.548   1.724  1.00  0.00           H  
HETATM   45  H18 UNL     1      -3.500   1.200  -0.753  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.760   2.163   0.612  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.402  -0.295   1.330  1.00  0.00           H  
HETATM   48  H21 UNL     1      -3.173   0.612   2.240  1.00  0.00           H  
HETATM   49  H22 UNL     1      -2.620  -1.180  -0.200  1.00  0.00           H  
HETATM   50  H23 UNL     1      -2.473  -1.651   1.492  1.00  0.00           H  
HETATM   51  H24 UNL     1      -0.708   0.233   1.755  1.00  0.00           H  
HETATM   52  H25 UNL     1      -0.333  -1.221   0.854  1.00  0.00           H  
HETATM   53  H26 UNL     1      -0.767   0.001  -1.335  1.00  0.00           H  
HETATM   54  H27 UNL     1      -1.178   1.464  -0.457  1.00  0.00           H  
HETATM   55  H28 UNL     1       1.088   1.424   0.695  1.00  0.00           H  
HETATM   56  H29 UNL     1       0.951   1.868  -1.066  1.00  0.00           H  
HETATM   57  H30 UNL     1       1.747  -0.338  -1.720  1.00  0.00           H  
HETATM   58  H31 UNL     1       2.899   0.610  -0.821  1.00  0.00           H  
HETATM   59  H32 UNL     1       1.316  -1.925  -0.163  1.00  0.00           H  
HETATM   60  H33 UNL     1       2.008  -1.107   1.262  1.00  0.00           H  
HETATM   61  H34 UNL     1       3.353  -2.968   0.297  1.00  0.00           H  
HETATM   62  H35 UNL     1       3.409  -2.184  -1.282  1.00  0.00           H  
HETATM   63  H36 UNL     1       5.481  -2.193  -0.267  1.00  0.00           H  
HETATM   64  H37 UNL     1       4.951  -1.464   1.270  1.00  0.00           H  
HETATM   65  H38 UNL     1       4.721   0.767   0.184  1.00  0.00           H  
HETATM   66  H39 UNL     1       5.138   0.073  -1.428  1.00  0.00           H  
HETATM   67  H40 UNL     1       6.816   0.226   1.125  1.00  0.00           H  
HETATM   68  H41 UNL     1       6.978   1.125  -0.406  1.00  0.00           H  
HETATM   69  H42 UNL     1       7.623  -0.958  -1.600  1.00  0.00           H  
HETATM   70  H43 UNL     1       7.425  -1.921  -0.119  1.00  0.00           H  
HETATM   71  H44 UNL     1       9.647  -1.418  -0.592  1.00  0.00           H  
HETATM   72  H45 UNL     1       9.173  -0.735   1.007  1.00  0.00           H  
HETATM   73  H46 UNL     1       8.922   1.499  -0.119  1.00  0.00           H  
HETATM   74  H47 UNL     1       9.492   0.750  -1.701  1.00  0.00           H  
HETATM   75  H48 UNL     1      11.222   2.017  -0.597  1.00  0.00           H  
HETATM   76  H49 UNL     1      11.128   1.017   0.904  1.00  0.00           H  
HETATM   77  H50 UNL     1      13.637   0.483   0.475  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3   31   32
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9   43   44
CONECT    9   10   45   46
CONECT   10   11   47   48
CONECT   11   12   49   50
CONECT   12   13   51   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   63   64
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   69   70
CONECT   22   23   71   72
CONECT   23   24   73   74
CONECT   24   25   75   76
CONECT   25   26   26   27
CONECT   27   77
END

HMDB0002361
     RDKit          3D
Pentacosanoic acid
 77 76  0  0  0  0  0  0  0  0999 V2000
   -9.8602   -2.2754   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5281   -1.0341   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9615    0.2346   -1.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5026    0.4126   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2104    0.4792    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6998    0.6578    0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1856    1.8904    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8094    2.2954    0.5976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6295    1.4382    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373    0.2432    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -0.7285    0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -0.3033    0.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    0.5871   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920    0.9683   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    0.0143   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658   -1.1998    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192   -1.9342   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   -1.4023    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169   -0.0994   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    0.1350    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6156   -0.8875   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694   -0.6198   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    0.7112   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9648    1.0015   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9594    0.0622   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6109   -0.8529   -1.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3131    0.1692   -0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6084   -3.0831   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2409   -2.1472   -1.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2890   -2.7095   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6063   -0.9778    0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5989   -1.0816   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1349    0.2990   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5207    1.0776   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2126    1.3939   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8974   -0.3496   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4810   -0.4886    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7853    1.2925    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5398    0.5895    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2060   -0.2096    0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8352    2.7997    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2831    1.7828   -0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6606    3.3271    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697    2.5484    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4999    1.1996   -0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    2.1633    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.2954    1.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    0.6123    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -1.1804   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -1.6513    1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079    0.2331    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3331   -1.2209    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7674    0.0009   -1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1780    1.4639   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883    1.4235    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507    1.8685   -1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -0.3378   -1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    0.6096   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3158   -1.9246   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0083   -1.1068    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3534   -2.9683    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4095   -2.1839   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814   -2.1932   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -1.4637    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7211    0.7667    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383    0.0732   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162    0.2258    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9781    1.1252   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6229   -0.9576   -1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4245   -1.9211   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6474   -1.4178   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1734   -0.7349    1.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9219    1.4990   -0.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4916    0.7498   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2217    2.0174   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1276    1.0169    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6372    0.4825    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 12 52  1  0
 13 53  1  0
 13 54  1  0
 14 55  1  0
 14 56  1  0
 15 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  0
 21 70  1  0
 22 71  1  0
 22 72  1  0
 23 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 27 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Pentacosanoate	Generator
Hyenate	HMDB, Generator
Hyenic acid	HMDB
N-Pentacosanoate	HMDB
N-Pentacosanoic acid	HMDB

Chemical Formula

C₂₅H₅₀O₂

Average Molecular Weight

382.6633

Monoisotopic Molecular Weight

382.381080844

IUPAC Name

pentacosanoic acid

Traditional Name

pentacosanoic acid

CAS Registry Number

506-38-7

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C25H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-24H2,1H3,(H,26,27)

InChI Key

MWMPEAHGUXCSMY-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
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

very long-chain fatty acid (CHEBI:39420 )
straight-chain saturated fatty acid (CHEBI:39420 )
Straight chain fatty acids (LMFA01010025 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.9e-06 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	2.0e-05 g/L	ALOGPS
logP	9.73	ALOGPS
logP	10.26	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	118.49 m³·mol⁻¹	ChemAxon
Polarizability	53.74 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]+	203.576	31661259
DarkChem	[M-H]-	204.345	31661259
DeepCCS	[M+H]+	196.01	30932474
DeepCCS	[M-H]-	193.287	30932474
DeepCCS	[M-2H]-	228.451	30932474
DeepCCS	[M+Na]+	204.741	30932474
AllCCS	[M+H]+	217.3	32859911
AllCCS	[M+H-H2O]+	215.1	32859911
AllCCS	[M+NH4]+	219.3	32859911
AllCCS	[M+Na]+	219.8	32859911
AllCCS	[M-H]-	201.9	32859911
AllCCS	[M+Na-2H]-	204.3	32859911
AllCCS	[M+HCOO]-	207.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentacosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	4024.1	Standard polar	33892256
Pentacosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	2803.1	Standard non polar	33892256
Pentacosanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	2865.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pentacosanoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	2935.3	Semi standard non polar	33892256
Pentacosanoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3193.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Pentacosanoic acid GC-MS (1 TMS)	splash10-0159-2900000000-6665b7d9eabf93c4a945	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Pentacosanoic acid GC-MS (Non-derivatized)	splash10-0159-2900000000-6665b7d9eabf93c4a945	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacosanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-8890000000-725d043b2157b24da3a4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacosanoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0079-9550000000-96d63a4885fdd0544165	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacosanoic 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Pentacosanoic acid Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-001i-0009000000-800d2e5558f9293777f2	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacosanoic acid 10V, Positive-QTOF	splash10-014i-0009000000-f070114e9b2a4bbf6679	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacosanoic acid 20V, Positive-QTOF	splash10-00yr-3339000000-b176744191f8a42e707b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacosanoic acid 40V, Positive-QTOF	splash10-006x-5972000000-b415c1ccaa8f4d57a529	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacosanoic acid 10V, Negative-QTOF	splash10-001i-0009000000-8dfc981003ca4996a489	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacosanoic acid 20V, Negative-QTOF	splash10-01qi-0009000000-ef611c789ccafd81219e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacosanoic acid 40V, Negative-QTOF	splash10-0a4l-9113000000-8f4bec5516a767891061	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacosanoic acid 10V, Negative-QTOF	splash10-001i-0009000000-df18d224d3bce420cd79	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacosanoic acid 20V, Negative-QTOF	splash10-01q9-1009000000-397f2820fbfdd63fd68f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacosanoic acid 40V, Negative-QTOF	splash10-0006-9012000000-d56100016e8ed9e82fc1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacosanoic acid 10V, Positive-QTOF	splash10-00lr-2009000000-8d7bf9f66523c92f4b8e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacosanoic acid 20V, Positive-QTOF	splash10-066r-8049000000-b0deb3a758569827538a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacosanoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-c5daab40fd34bd311784	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	2012-12-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane (predicted from logP)

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Acylcarnitine Pentacosanoylcarnitine		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Infant (0-1 year old)	Both	Normal	22411374	details

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

FDB003081

KNApSAcK ID

C00057417

Chemspider ID

10036

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pentacosylic acid

METLIN ID

4209

PubChem Compound

10468

PDB ID

Not Available

ChEBI ID

39420

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1824601

References

Synthesis Reference

Cason, James; Wolfhagen, Helen J.; Tarpey, Winifred; Adams, Raylene E. Branched chain fatty acids. X. Synthesis of acids with branching methyl groups near the carboxyl. Journal of Organic Chemistry (1949), 14 147-54.

Material Safety Data Sheet (MSDS)

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General References

Reinecke CJ, Knoll DP, Pretorius PJ, Steyn HS, Simpson RH: The correlation between biochemical and histopathological findings in adrenoleukodystrophy. J Neurol Sci. 1985 Aug;70(1):21-38. [PubMed:4045498 ]
Tao RV, Lee BC, Hsieh TC, Laine RA: Occurrence of an unusual amount of an odd-numbered fatty acid in glycosphingolipids from human cataracts. Curr Eye Res. 1987 Dec;6(12):1361-7. [PubMed:3427985 ]

Showing metabocard for Pentacosanoic acid (HMDB0002361)

MOL for HMDB0002361 (Pentacosanoic acid)

3D MOL for HMDB0002361 (Pentacosanoic acid)

3D SDF for HMDB0002361 (Pentacosanoic acid)

3D-SDF for HMDB0002361 (Pentacosanoic acid)

PDB for HMDB0002361 (Pentacosanoic acid)

3D PDB for HMDB0002361 (Pentacosanoic acid)

SMILES for HMDB0002361 (Pentacosanoic acid)

INCHI for HMDB0002361 (Pentacosanoic acid)

Structure for HMDB0002361 (Pentacosanoic acid)

3D Structure for HMDB0002361 (Pentacosanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra