NP-MRD: Showing NP-Card for Hexacosanoic acid (NP0000431)

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Record Information

Version

2.0

Created at

2006-05-22 14:17:49 UTC

Updated at

2024-09-17 15:41:55 UTC

NP-MRD ID

NP0000431

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hexacosanoic acid

Description

Hexacosanoic acid, or cerotic acid, is a 26-carbon long-chain saturated fatty acid with the chemical formula CH3(CH2)24COOH. It is most commonly found in beeswax and carnauba wax, and is a white crystalline solid. Cerotic acid is also a type of very long chain fatty acid that is often associated with the disease adrenoleukodystrophy, which involves the excessive saturation of unmetabolized fatty acid chains, including cerotic acid, in the peroxisome. Hexacosanoic acid, also known as C26:0 Or N-hexacosanoate, 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. Hexacosanoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Hexacosanoic acid is a potentially toxic compound.

Structure

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


  Mrv1652309272007372D          

 28 27  0  0  0  0            999 V2000
 9995.8190 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2489 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9637 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6786 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3942 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1078 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8234 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5371 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2528 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9684 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6820 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3977 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1154 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8290 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5446 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2582 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.9739 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1042 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3894 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6744 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9595 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2426 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5278 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8130 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0980 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3831 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0980 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  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
 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  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END

HMDB0002356
     RDKit          3D
Hexacosanoic acid
 80 79  0  0  0  0  0  0  0  0999 V2000
   -8.4221    0.7546   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2381   -0.1829   -2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016    0.6405   -3.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954    1.6115   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872    1.2148   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213    0.3087   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -1.0612   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -1.9758   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -2.1191    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -3.0521    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -3.2780    2.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -2.1698    3.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -1.2666    3.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.4228    2.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    0.4926    2.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -0.2686    2.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    0.7097    3.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    1.5392    1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    0.6788    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    1.6229   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    0.8901   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.1032   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662    1.0034   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    0.2312   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7712    1.0784   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342    2.0695   -2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459    2.9510   -2.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797    2.1403   -3.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911    1.5983   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3880    0.2334   -2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4043    1.1781   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3945   -0.8800   -3.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670   -0.7932   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    0.0337   -3.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    1.3151   -4.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5834    2.3449   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    2.3293   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5055    0.8118   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    2.1765   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    0.3426    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    0.7445   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585   -1.1257   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.5580   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -2.9765   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.6234   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -1.1963    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -2.5677    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -2.7087    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -4.0388    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -3.9735    3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -3.9659    3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -2.6309    4.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -1.5710    3.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -1.8678    4.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.5576    4.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -0.9065    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    0.3087    2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    1.2386    3.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    1.0514    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.9214    3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.9746    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.1569    3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    1.4146    3.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    2.2464    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    2.2271    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    0.1167    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    0.0492    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    2.3362   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.2182   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    1.5946   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    0.2233   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616   -0.7585   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -0.3223   -2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    1.7795   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    1.5307   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329   -0.5714   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106   -0.3251   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825    0.4501   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6525    1.5920   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546    1.4855   -4.3305 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  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 28 80  1  0
M  END


  Mrv1652309272007372D          

 28 27  0  0  0  0            999 V2000
 9995.8190 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2489 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9637 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6786 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3942 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1078 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8234 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5371 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2528 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9684 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6820 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3977 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1154 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8290 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5446 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2582 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.9739 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1042 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3894 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6744 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9595 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2426 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5278 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8130 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0980 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3831 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0980 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  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
 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  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0000431

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H52O2/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)28/h2-25H2,1H3,(H,27,28)

> <INCHI_KEY>
XMHIUKTWLZUKEX-UHFFFAOYSA-N

> <FORMULA>
C26H52O2

> <MOLECULAR_WEIGHT>
396.6899

> <EXACT_MASS>
396.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.83465806631858

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexacosanoic acid

> <ALOGPS_LOGP>
9.87

> <JCHEM_LOGP>
10.702269427666668

> <ALOGPS_LOGS>
-7.34

> <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>
123.09359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexacosanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0002356
     RDKit          3D
Hexacosanoic acid
 80 79  0  0  0  0  0  0  0  0999 V2000
   -8.4221    0.7546   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2381   -0.1829   -2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016    0.6405   -3.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954    1.6115   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872    1.2148   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213    0.3087   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -1.0612   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -1.9758   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -2.1191    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -3.0521    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -3.2780    2.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -2.1698    3.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -1.2666    3.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.4228    2.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    0.4926    2.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -0.2686    2.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    0.7097    3.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    1.5392    1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    0.6788    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    1.6229   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    0.8901   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.1032   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662    1.0034   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    0.2312   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7712    1.0784   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342    2.0695   -2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459    2.9510   -2.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797    2.1403   -3.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911    1.5983   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3880    0.2334   -2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4043    1.1781   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3945   -0.8800   -3.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670   -0.7932   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    0.0337   -3.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    1.3151   -4.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5834    2.3449   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    2.3293   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5055    0.8118   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    2.1765   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    0.3426    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    0.7445   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585   -1.1257   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.5580   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -2.9765   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.6234   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -1.1963    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -2.5677    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -2.7087    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -4.0388    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -3.9735    3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -3.9659    3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -2.6309    4.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -1.5710    3.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -1.8678    4.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.5576    4.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -0.9065    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    0.3087    2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    1.2386    3.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    1.0514    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.9214    3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.9746    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.1569    3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    1.4146    3.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    2.2464    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    2.2271    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    0.1167    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    0.0492    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    2.3362   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.2182   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    1.5946   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    0.2233   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616   -0.7585   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -0.3223   -2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    1.7795   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    1.5307   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329   -0.5714   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106   -0.3251   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825    0.4501   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6525    1.5920   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546    1.4855   -4.3305 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  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 28 80  1  0
M  END

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8658.8628663.832   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8660.1978663.064   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8661.5318663.832   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8662.8668663.064   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8664.2008663.832   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8665.5368663.064   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8666.8688663.832   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8668.2048663.064   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8669.5368663.832   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8670.8728663.064   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8672.2088663.832   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8673.5408663.064   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8674.8768663.832   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8676.2158663.064   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8677.5478663.832   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8678.8838663.064   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8680.2158663.832   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8681.5518663.064   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8657.5288663.064   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8656.1948663.832   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8654.8598663.064   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8653.5248663.832   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8652.1868663.064   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8650.8528663.832   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8649.5188663.064   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8648.1838663.832   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0    8646.8488663.064   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0    8648.1838665.373   0.000  0.00  0.00           O+0
CONECT    1    2   19                                                       
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                                                            
CONECT   19    1   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                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   54    0
END

COMPND    HMDB0002356
HETATM    1  C1  UNL     1      -8.422   0.755  -2.866  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.238  -0.183  -2.986  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.002   0.640  -3.239  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.695   1.612  -2.176  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.487   1.215  -0.790  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.421   0.309  -0.361  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.513  -1.061  -0.892  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.404  -1.976  -0.395  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.388  -2.119   1.090  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.239  -3.052   1.446  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.104  -3.278   2.897  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.917  -2.170   3.828  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.761  -1.267   3.781  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.550  -0.423   2.593  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.668   0.493   2.775  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.932  -0.269   2.987  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.080   0.710   3.149  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.192   1.539   1.901  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.448   0.679   0.664  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.547   1.623  -0.514  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.803   0.890  -1.805  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.068   0.103  -1.805  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.266   1.003  -1.582  1.00  0.00           C  
HETATM   24  C24 UNL     1       7.553   0.231  -1.581  1.00  0.00           C  
HETATM   25  C25 UNL     1       8.771   1.078  -1.363  1.00  0.00           C  
HETATM   26  C26 UNL     1       8.934   2.069  -2.424  1.00  0.00           C  
HETATM   27  O1  UNL     1       9.846   2.951  -2.303  1.00  0.00           O  
HETATM   28  O2  UNL     1       8.180   2.140  -3.568  1.00  0.00           O  
HETATM   29  H1  UNL     1      -8.291   1.598  -3.571  1.00  0.00           H  
HETATM   30  H2  UNL     1      -9.388   0.233  -2.981  1.00  0.00           H  
HETATM   31  H3  UNL     1      -8.404   1.178  -1.842  1.00  0.00           H  
HETATM   32  H4  UNL     1      -7.395  -0.880  -3.850  1.00  0.00           H  
HETATM   33  H5  UNL     1      -7.167  -0.793  -2.072  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.226   0.034  -3.668  1.00  0.00           H  
HETATM   35  H7  UNL     1      -6.306   1.315  -4.149  1.00  0.00           H  
HETATM   36  H8  UNL     1      -6.583   2.345  -2.168  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.862   2.329  -2.492  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.506   0.812  -0.415  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.432   2.177  -0.181  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.222   0.343   0.746  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.443   0.744  -0.769  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.459  -1.126  -1.985  1.00  0.00           H  
HETATM   43  H15 UNL     1      -5.473  -1.558  -0.573  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.587  -2.976  -0.837  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.434  -1.623  -0.749  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.231  -1.196   1.647  1.00  0.00           H  
HETATM   47  H19 UNL     1      -4.343  -2.568   1.487  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.341  -2.709   0.942  1.00  0.00           H  
HETATM   49  H21 UNL     1      -2.471  -4.039   0.908  1.00  0.00           H  
HETATM   50  H22 UNL     1      -2.941  -3.973   3.227  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.191  -3.966   3.031  1.00  0.00           H  
HETATM   52  H24 UNL     1      -1.930  -2.631   4.882  1.00  0.00           H  
HETATM   53  H25 UNL     1      -2.888  -1.571   3.827  1.00  0.00           H  
HETATM   54  H26 UNL     1       0.160  -1.868   4.046  1.00  0.00           H  
HETATM   55  H27 UNL     1      -0.871  -0.558   4.667  1.00  0.00           H  
HETATM   56  H28 UNL     1      -0.377  -0.907   1.636  1.00  0.00           H  
HETATM   57  H29 UNL     1      -1.415   0.309   2.548  1.00  0.00           H  
HETATM   58  H30 UNL     1       0.479   1.239   3.545  1.00  0.00           H  
HETATM   59  H31 UNL     1       0.760   1.051   1.798  1.00  0.00           H  
HETATM   60  H32 UNL     1       1.871  -0.921   3.908  1.00  0.00           H  
HETATM   61  H33 UNL     1       2.145  -0.975   2.159  1.00  0.00           H  
HETATM   62  H34 UNL     1       4.000   0.157   3.372  1.00  0.00           H  
HETATM   63  H35 UNL     1       2.831   1.415   3.992  1.00  0.00           H  
HETATM   64  H36 UNL     1       2.351   2.246   1.760  1.00  0.00           H  
HETATM   65  H37 UNL     1       4.086   2.227   2.034  1.00  0.00           H  
HETATM   66  H38 UNL     1       4.360   0.117   0.862  1.00  0.00           H  
HETATM   67  H39 UNL     1       2.548   0.049   0.472  1.00  0.00           H  
HETATM   68  H40 UNL     1       4.371   2.336  -0.321  1.00  0.00           H  
HETATM   69  H41 UNL     1       2.620   2.218  -0.547  1.00  0.00           H  
HETATM   70  H42 UNL     1       3.825   1.595  -2.651  1.00  0.00           H  
HETATM   71  H43 UNL     1       2.931   0.223  -1.978  1.00  0.00           H  
HETATM   72  H44 UNL     1       5.062  -0.758  -1.116  1.00  0.00           H  
HETATM   73  H45 UNL     1       5.194  -0.322  -2.830  1.00  0.00           H  
HETATM   74  H46 UNL     1       6.292   1.780  -2.361  1.00  0.00           H  
HETATM   75  H47 UNL     1       6.212   1.531  -0.604  1.00  0.00           H  
HETATM   76  H48 UNL     1       7.533  -0.571  -0.788  1.00  0.00           H  
HETATM   77  H49 UNL     1       7.711  -0.325  -2.532  1.00  0.00           H  
HETATM   78  H50 UNL     1       9.682   0.450  -1.235  1.00  0.00           H  
HETATM   79  H51 UNL     1       8.652   1.592  -0.361  1.00  0.00           H  
HETATM   80  H52 UNL     1       8.355   1.485  -4.330  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9   44   45
CONECT    9   10   46   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52   53
CONECT   13   14   54   55
CONECT   14   15   56   57
CONECT   15   16   58   59
CONECT   16   17   60   61
CONECT   17   18   62   63
CONECT   18   19   64   65
CONECT   19   20   66   67
CONECT   20   21   68   69
CONECT   21   22   70   71
CONECT   22   23   72   73
CONECT   23   24   74   75
CONECT   24   25   76   77
CONECT   25   26   78   79
CONECT   26   27   27   28
CONECT   28   80
END

HMDB0002356
     RDKit          3D
Hexacosanoic acid
 80 79  0  0  0  0  0  0  0  0999 V2000
   -8.4221    0.7546   -2.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2381   -0.1829   -2.9859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0016    0.6405   -3.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954    1.6115   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872    1.2148   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4213    0.3087   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5127   -1.0612   -0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4040   -1.9758   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -2.1191    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2386   -3.0521    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038   -3.2780    2.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -2.1698    3.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -1.2666    3.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -0.4228    2.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    0.4926    2.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9316   -0.2686    2.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798    0.7097    3.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    1.5392    1.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    0.6788    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5472    1.6229   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031    0.8901   -1.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.1032   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662    1.0034   -1.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    0.2312   -1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7712    1.0784   -1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342    2.0695   -2.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459    2.9510   -2.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797    2.1403   -3.5676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2911    1.5983   -3.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3880    0.2334   -2.9814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4043    1.1781   -1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3945   -0.8800   -3.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1670   -0.7932   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256    0.0337   -3.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3058    1.3151   -4.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5834    2.3449   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    2.3293   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5055    0.8118   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4319    2.1765   -0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    0.3426    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427    0.7445   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585   -1.1257   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730   -1.5580   -0.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -2.9765   -0.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.6234   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -1.1963    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427   -2.5677    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -2.7087    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -4.0388    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415   -3.9735    3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -3.9659    3.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302   -2.6309    4.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -1.5710    3.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -1.8678    4.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.5576    4.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -0.9065    1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4149    0.3087    2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795    1.2386    3.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    1.0514    1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.9214    3.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446   -0.9746    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.1569    3.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8312    1.4146    3.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    2.2464    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    2.2271    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    0.1167    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    0.0492    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    2.3362   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6199    2.2182   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    1.5946   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9313    0.2233   -1.9783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0616   -0.7585   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1940   -0.3223   -2.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    1.7795   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2116    1.5307   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5329   -0.5714   -0.7875 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106   -0.3251   -2.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825    0.4501   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6525    1.5920   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546    1.4855   -4.3305 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  1  0
 26 27  2  0
 26 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  9 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  0
 13 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 19 67  1  0
 20 68  1  0
 20 69  1  0
 21 70  1  0
 21 71  1  0
 22 72  1  0
 22 73  1  0
 23 74  1  0
 23 75  1  0
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 28 80  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
C26:0	ChEBI
Ceratinic acid	ChEBI
Ceric acid	ChEBI
Cerinic acid	ChEBI
Cerotic acid	ChEBI
Cerotinic acid	ChEBI
Cerylic acid	ChEBI
CH3-[CH2]24-COOH	ChEBI
Hexacosansaeure	ChEBI
Hexacosoic acid	ChEBI
Hexaeicosanoic acid	ChEBI
N-C26:0	ChEBI
N-Hexacosanoic acid	ChEBI
Ceratinate	Generator
Cerate	Generator
Cerinate	Generator
Cerotate	Generator
Cerotinate	Generator
Cerylate	Generator
Hexacosoate	Generator
Hexaeicosanoate	Generator
N-Hexacosanoate	Generator
Hexacosanoate	Generator
Hexacosanoate (N-C26:0)	HMDB
FA(26:0)	HMDB
Hexacosanoic acid	PhytoBank

Chemical Formula

C₂₆H₅₂O₂

Average Mass

396.6899 Da

Monoisotopic Mass

396.39673 Da

IUPAC Name

hexacosanoic acid

Traditional Name

hexacosanoic acid

CAS Registry Number

506-46-7

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C26H52O2/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)28/h2-25H2,1H3,(H,27,28)

InChI Key

XMHIUKTWLZUKEX-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ajania nubigena	LOTUS Database	35616633
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Annona squamosa	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Anser anser	FooDB	FooDB
Arabidopsis thaliana	KNApSAcK Database	22123792
Bison bison	FooDB	FooDB
Bongardia chrysogonum	LOTUS Database	35616633
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cassia javanica	LOTUS Database	35616633
Cecropia pachystachya	LOTUS Database	35616633
Celosia argentea	LOTUS Database	35616633
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Citropsis articulata	LOTUS Database	35616633
Citrus reticulata	LOTUS Database	35616633
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Commiphora gileadensis	LOTUS Database	35616633
Cryptococcus fagisuga	LOTUS Database	35616633
Dicliptera chinensis	LOTUS Database	35616633
Digitalis purpurea	LOTUS Database	35616633
Dromaius novaehollandiae	FooDB	FooDB
Eleocharis dulcis	LOTUS Database	35616633
Eleutherococcus senticosus	KNApSAcK Database	22123792
Equus caballus	FooDB	FooDB
Euphorbia tithymaloides	LOTUS Database	35616633
Ficus carica	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Gallus gallus	FooDB	FooDB
Gossypium	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Gossypium hirsutum	LOTUS Database	35616633
Gynura japonica	LOTUS Database	35616633
Hippomane mancinella	LOTUS Database	35616633
Incarvillea delavayi	LOTUS Database	35616633
Kalanchoe pinnata	LOTUS Database	35616633
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepra ophthalmiza	LOTUS Database	35616633
Lepus timidus	FooDB	FooDB
Ligularia atroviolacea	LOTUS Database	35616633
Linum usitatissimum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Lithocarpus elegans	LOTUS Database	35616633
Malvaviscus arboreus	LOTUS Database	35616633
Mandragora officinarum	LOTUS Database	35616633
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Myristica fragrans	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Nealchornea yapurensis	LOTUS Database	35616633
Nicotiana tabacum	LOTUS Database	35616633
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Phyllanthus urinaria	LOTUS Database	35616633
Pinus radiata	LOTUS Database	35616633
Piscidia piscipula	LOTUS Database	35616633
Populus euphratica	LOTUS Database	35616633
Populus tremuloides	LOTUS Database	35616633
Prunus laurocerasus	LOTUS Database	35616633
Ruscus aculeatus	LOTUS Database	35616633
Salvia deserta	LOTUS Database	35616633
Saussurea involucrata	LOTUS Database	35616633
Scolopia chinensis	LOTUS Database	35616633
Senna siamea	LOTUS Database	35616633
Solanum tuberosum	KNApSAcK Database	22123792
Struthio camelus	FooDB	FooDB
Suberites massa	LOTUS Database	35616633
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB
Taraxacum officinale	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Terminalia chebula	LOTUS Database	35616633
Teucrium royleanum	LOTUS Database	35616633
Toddalia asiatica	LOTUS Database	35616633
Traversia baccharoides	LOTUS Database	35616633
Trichosanthes tricuspidata	LOTUS Database	35616633
Triticum aestivum	KNApSAcK Database	22123792
Triticum turgidum	LOTUS Database	35616633
Valeriana jatamansi	LOTUS Database	35616633
Veratrum mengtzeanum	LOTUS Database	35616633
Vigna radiata	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Ximenia americana	LOTUS Database	35616633
Zataria multiflora	LOTUS Database	35616633

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:31009 )
straight-chain saturated fatty acid (CHEBI:31009 )
Straight chain fatty acids (LMFA01010026 )

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	88.5 °C	Not Available
Boiling Point	418.70 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	5.8e-07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	12.470 (est)	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
Water Solubility	1.8e-05 g/L	ALOGPS
logP	9.87	ALOGPS
logP	10.7	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	24	ChemAxon
Refractivity	123.09 m³·mol⁻¹	ChemAxon
Polarizability	55.83 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

External Links

HMDB ID

HMDB0002356

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB004035

KNApSAcK ID

C00035114

Chemspider ID

10037

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Wikipedia Link

METLIN ID

PubChem Compound

PDB ID

Not Available

ChEBI ID

31009

Good Scents ID

rw1249631

References

General References

Dhaunsi GS, Kaur J, Alsaeid K, Turner RB, Bitar MS: Very long chain fatty acids activate NADPH oxidase in human dermal fibroblasts. Cell Biochem Funct. 2005 Jan-Feb;23(1):65-8. [PubMed:15565636 ]
Moser HW, Moser AB, Powers JM, Nitowsky HM, Schaumburg HH, Norum RA, Migeon BR: The prenatal diagnosis of adrenoleukodystrophy. Demonstration of increased hexacosanoic acid levels in cultured amniocytes and fetal adrenal gland. Pediatr Res. 1982 Mar;16(3):172-5. [PubMed:7063272 ]
Deon M, Wajner M, Sirtori LR, Fitarelli D, Coelho DM, Sitta A, Barschak AG, Ferreira GC, Haeser A, Giugliani R, Vargas CR: The effect of Lorenzo's oil on oxidative stress in X-linked adrenoleukodystrophy. J Neurol Sci. 2006 Sep 25;247(2):157-64. Epub 2006 Jun 5. [PubMed:16750542 ]

Showing NP-Card for Hexacosanoic acid (NP0000431)

MOL for NP0000431 (Hexacosanoic acid)

3D MOL for NP0000431 (Hexacosanoic acid)

3D SDF for NP0000431 (Hexacosanoic acid)

3D-SDF for NP0000431 (Hexacosanoic acid)

PDB for NP0000431 (Hexacosanoic acid)

3D PDB for NP0000431 (Hexacosanoic acid)

SMILES for NP0000431 (Hexacosanoic acid)

INCHI for NP0000431 (Hexacosanoic acid)

Structure for NP0000431 (Hexacosanoic acid)

3D Structure for NP0000431 (Hexacosanoic acid)