MiMeDB: Showing metabocard for cerotic acid (MMDBc0057084)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-07-26 19:02:43 UTC

Update Date

2022-08-27 01:56:40 UTC

Metabolite ID

MMDBc0057084

Metabolite Identification

Common Name

cerotic acid

Description

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>
MMDBc0057084

> <DATABASE_NAME>
MIME

> <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

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
Hexacosanoic acid	PhytoBank
FA(26:0)	PhytoBank

Molecular Formula

C₂₆H₅₂O₂

Average Mass

396.6899

Monoisotopic Mass

396.396730908

IUPAC Name

hexacosanoic acid

Traditional Name

hexacosanoic acid

CAS Registry Number

Not Available

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

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 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0159-2900100000-dc0324482e5853e76290	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0159-2900100000-dc0324482e5853e76290	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0159-2900100000-dc0324482e5853e76290	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0159-1900000000-9d83fa08f63878dd9794	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-8890000000-a358b076f9e4d3b08976	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fmr-9550000000-f90d4cc6a83ff8e16245	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0a4j-0109000000-bc2c74027165503fd92f	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0pb9-2193000000-cf0ac4a96f99022c7b3a	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0w30-6096000000-65025824de97c5fb5ff7	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - n/a 27V, negative	splash10-00lr-0009000000-998e2947790abd467bc7	2020-07-21	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0009000000-bd3c909a0431684b20e7	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ug1-3439000000-ca5336c838aa14069626	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000f-6974000000-93ebd8f603ed3f48dd9d	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-50e9c7751bdac41b78c8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-0009000000-fdc9aa019c323235312e	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9113000000-af814ec2317a697df1a0	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-87ff11014d638fb7aedd	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-1009000000-28b98f74e9fa6d052c38	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9003000000-9b4d6e9900769e9411a5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-2009000000-459e9bac675c0081de3d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056s-7039000000-16142145274003e6395d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9010000000-33f6f730f4cbdee5a975	2021-09-22	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0597-9201000000-41113a5b904c5db7332d	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Adrenal Gland
Fibroblasts

Tissue Locations

Adrenal Gland
Fibroblasts

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0192221	Long-chain-fatty-acid--CoA ligase 1	Unknown	P33121	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0038709	cerotic acid	hexacosanoyl-CoA	Long-chain-fatty-acid--CoA ligase 1	Hydrolysis; Ligation	RHEA	34755880
MMDBr0039727	DG(26:0/26:1(11Z)/0:0)	cerotic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880
MMDBr0039728	DG(26:0/26:1(9Z)/0:0)	cerotic acid	Carboxylesterase Culp1	Hydrolysis	RHEA	34755880

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Adrenal gland	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597
Human Fibroblasts	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0002356

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kohlwein SD, Eder S, Oh CS, Martin CE, Gable K, Bacikova D, Dunn T: Tsc13p is required for fatty acid elongation and localizes to a novel structure at the nuclear-vacuolar interface in Saccharomyces cerevisiae. Mol Cell Biol. 2001 Jan;21(1):109-25. doi: 10.1128/MCB.21.1.109-125.2001. [PubMed:11113186 ]
Matias AC, Pedroso N, Teodoro N, Marinho HS, Antunes F, Nogueira JM, Herrero E, Cyrne L: Down-regulation of fatty acid synthase increases the resistance of Saccharomyces cerevisiae cells to H2O2. Free Radic Biol Med. 2007 Nov 15;43(10):1458-65. doi: 10.1016/j.freeradbiomed.2007.08.003. Epub 2007 Aug 15. [PubMed:17936191 ]
Herrgard MJ, Swainston N, Dobson P, Dunn WB, Arga KY, Arvas M, Bluthgen N, Borger S, Costenoble R, Heinemann M, Hucka M, Le Novere N, Li P, Liebermeister W, Mo ML, Oliveira AP, Petranovic D, Pettifer S, Simeonidis E, Smallbone K, Spasic I, Weichart D, Brent R, Broomhead DS, Westerhoff HV, Kirdar B, Penttila M, Klipp E, Palsson BO, Sauer U, Oliver SG, Mendes P, Nielsen J, Kell DB: A consensus yeast metabolic network reconstruction obtained from a community approach to systems biology. Nat Biotechnol. 2008 Oct;26(10):1155-60. doi: 10.1038/nbt1492. [PubMed:18846089 ]

Showing metabocard for cerotic acid (MMDBc0057084)

MOL for #<Metabolite:0x000055d249586288>

3D MOL for #<Metabolite:0x000055d249586288>

3D SDF for #<Metabolite:0x000055d249586288>

3D-SDF for #<Metabolite:0x000055d249586288>

PDB for #<Metabolite:0x000055d249586288>

3D PDB for #<Metabolite:0x000055d249586288>

SMILES for #<Metabolite:0x000055d249586288>

INCHI for #<Metabolite:0x000055d249586288>

Structure for #<Metabolite:0x000055d249586288>

3D Structure for #<Metabolite:0x000055d249586288>