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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-03-23 01:37:25 UTC

Update Date

2022-03-07 03:17:55 UTC

HMDB ID

HMDB0062452

Secondary Accession Numbers

HMDB62452

Metabolite Identification

Common Name

17Z-hexacosenoic acid

Description

(17Z)-hexacosenoic acid, also known as C26:1N-9 or 17cis-hexacosenoate, 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 (17Z)-hexacosenoic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

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


  Mrv1652303231702372D          

 30 29  0  0  0  0            999 V2000
    5.8046    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END

HMDB0062452
     RDKit          3D
17Z-hexacosenoic acid
 78 77  0  0  0  0  0  0  0  0999 V2000
   -7.3247   -0.5015   -2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4114    0.4047   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5733    0.0147   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6072   -1.3379    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8140   -1.8814    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3563   -1.7579    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9530   -0.4007    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -0.2034    2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3782    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    0.5397    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    1.8875    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    2.2365    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    2.1845   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    2.5672    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.7022    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    0.2609    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.1400   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -1.3140   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -1.4864   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -0.8448   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353   -1.0229   -2.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -0.3218   -2.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8059   -0.8456   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1071   -0.0481   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8134   -0.5655    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9233   -0.3554    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4259    0.7904    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -1.4079    2.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    0.0378   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8250   -1.4305   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3186   -0.6393   -2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358    0.4584   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6683    1.4179   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6598    0.7958    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5001    0.2229   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6226   -2.1098   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7226   -1.4906    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2947   -1.5812    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0468   -3.0207    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312   -2.0242    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9670   -2.5154    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -0.2926    3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155    0.4054    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673    0.7135    2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -1.0454    2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -1.3571    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    0.2810   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    2.6056    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    2.1671    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    1.6260    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    3.2958    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    1.2646   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    3.0006   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    2.6583   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    3.5959    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    2.0983    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.8024    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.2148    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -0.3078    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    0.6906   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.5355    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -1.7728   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -1.7881    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -2.5576   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.9772   -2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -1.2097   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    0.2652   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466   -2.1193   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032   -0.7116   -3.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670    0.7764   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8531   -0.3872   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240   -1.9257   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -0.6116   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706    1.0229   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257   -0.2220   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7446    0.0097    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9647   -1.6509    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8741   -2.3523    2.0256 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  2  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
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 28 78  1  0
M  END


  Mrv1652303231702372D          

 30 29  0  0  0  0            999 V2000
    5.8046    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8046    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    7.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901    8.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    9.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    9.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612   10.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2336    4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062452

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H50O2/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/h9-10H,2-8,11-25H2,1H3,(H,27,28)/b10-9-

> <INCHI_KEY>
RQIDQEBURXNDKG-KTKRTIGZSA-N

> <FORMULA>
C26H50O2

> <MOLECULAR_WEIGHT>
394.684

> <EXACT_MASS>
394.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.11384782309223

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(17Z)-hexacos-17-enoic acid

> <ALOGPS_LOGP>
9.82

> <JCHEM_LOGP>
10.340347771

> <ALOGPS_LOGS>
-7.39

> <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>
124.21019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ximenic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0062452
     RDKit          3D
17Z-hexacosenoic acid
 78 77  0  0  0  0  0  0  0  0999 V2000
   -7.3247   -0.5015   -2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4114    0.4047   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5733    0.0147   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6072   -1.3379    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8140   -1.8814    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3563   -1.7579    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9530   -0.4007    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -0.2034    2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3782    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    0.5397    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    1.8875    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    2.2365    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    2.1845   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    2.5672    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.7022    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    0.2609    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.1400   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -1.3140   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -1.4864   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -0.8448   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353   -1.0229   -2.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -0.3218   -2.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8059   -0.8456   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1071   -0.0481   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8134   -0.5655    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9233   -0.3554    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4259    0.7904    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -1.4079    2.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    0.0378   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8250   -1.4305   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3186   -0.6393   -2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358    0.4584   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6683    1.4179   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6598    0.7958    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5001    0.2229   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6226   -2.1098   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7226   -1.4906    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2947   -1.5812    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0468   -3.0207    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312   -2.0242    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9670   -2.5154    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -0.2926    3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155    0.4054    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673    0.7135    2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -1.0454    2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -1.3571    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    0.2810   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    2.6056    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    2.1671    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    1.6260    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    3.2958    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    1.2646   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    3.0006   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    2.6583   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    3.5959    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    2.0983    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.8024    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.2148    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -0.3078    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    0.6906   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.5355    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -1.7728   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -1.7881    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -2.5576   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.9772   -2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -1.2097   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    0.2652   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466   -2.1193   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032   -0.7116   -3.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670    0.7764   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8531   -0.3872   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240   -1.9257   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -0.6116   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706    1.0229   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257   -0.2220   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7446    0.0097    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9647   -1.6509    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8741   -2.3523    2.0256 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  2  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
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 28 78  1  0
M  END

HEADER    PROTEIN                                 23-MAR-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAR-17         0                                  
HETATM    1  H   UNK     0      10.835   9.336   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      12.169  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.169  11.646   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.835  12.416   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.835  13.956   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.502  14.726   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.502  16.266   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.168  17.036   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.168  18.576   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.834  19.346   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.503   9.336   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0      13.503   7.796   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0      14.836  10.106   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.840  10.106   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.842   9.336   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      36.175  10.106   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      34.842   7.796   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
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                                                            
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

COMPND    HMDB0062452
HETATM    1  C1  UNL     1      -7.325  -0.501  -2.218  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.411   0.405  -0.977  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.573   0.015  -0.124  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.607  -1.338   0.423  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.814  -1.881   1.501  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.356  -1.758   1.639  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.953  -0.401   2.124  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.457  -0.203   2.236  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.823  -0.378   0.946  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.138   0.540   0.315  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.940   1.887   0.870  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.499   2.236   1.114  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.634   2.184  -0.114  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.761   2.567   0.297  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.381   1.702   1.325  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.544   0.261   0.987  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.445   0.140  -0.255  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.658  -1.314  -0.604  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.544  -1.486  -1.819  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.898  -0.845  -1.593  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.835  -1.023  -2.765  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.131  -0.322  -2.442  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.806  -0.846  -1.214  1.00  0.00           C  
HETATM   24  C24 UNL     1       9.107  -0.048  -1.028  1.00  0.00           C  
HETATM   25  C25 UNL     1       9.813  -0.565   0.232  1.00  0.00           C  
HETATM   26  C26 UNL     1       8.923  -0.355   1.394  1.00  0.00           C  
HETATM   27  O1  UNL     1       8.426   0.790   1.605  1.00  0.00           O  
HETATM   28  O2  UNL     1       8.615  -1.408   2.265  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.675   0.038  -2.929  1.00  0.00           H  
HETATM   30  H2  UNL     1      -6.825  -1.430  -1.933  1.00  0.00           H  
HETATM   31  H3  UNL     1      -8.319  -0.639  -2.647  1.00  0.00           H  
HETATM   32  H4  UNL     1      -6.436   0.458  -0.557  1.00  0.00           H  
HETATM   33  H5  UNL     1      -7.668   1.418  -1.412  1.00  0.00           H  
HETATM   34  H6  UNL     1      -8.660   0.796   0.677  1.00  0.00           H  
HETATM   35  H7  UNL     1      -9.500   0.223  -0.757  1.00  0.00           H  
HETATM   36  H8  UNL     1      -8.623  -2.110  -0.449  1.00  0.00           H  
HETATM   37  H9  UNL     1      -9.723  -1.491   0.763  1.00  0.00           H  
HETATM   38  H10 UNL     1      -8.295  -1.581   2.519  1.00  0.00           H  
HETATM   39  H11 UNL     1      -8.047  -3.021   1.553  1.00  0.00           H  
HETATM   40  H12 UNL     1      -5.831  -2.024   0.687  1.00  0.00           H  
HETATM   41  H13 UNL     1      -5.967  -2.515   2.371  1.00  0.00           H  
HETATM   42  H14 UNL     1      -6.362  -0.293   3.210  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.415   0.405   1.602  1.00  0.00           H  
HETATM   44  H16 UNL     1      -4.267   0.713   2.783  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.134  -1.045   2.937  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.924  -1.357   0.458  1.00  0.00           H  
HETATM   47  H19 UNL     1      -2.691   0.281  -0.679  1.00  0.00           H  
HETATM   48  H20 UNL     1      -3.264   2.606   0.036  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.595   2.167   1.702  1.00  0.00           H  
HETATM   50  H22 UNL     1      -1.059   1.626   1.925  1.00  0.00           H  
HETATM   51  H23 UNL     1      -1.445   3.296   1.488  1.00  0.00           H  
HETATM   52  H24 UNL     1      -0.696   1.265  -0.689  1.00  0.00           H  
HETATM   53  H25 UNL     1      -0.997   3.001  -0.801  1.00  0.00           H  
HETATM   54  H26 UNL     1       1.443   2.658  -0.585  1.00  0.00           H  
HETATM   55  H27 UNL     1       0.696   3.596   0.739  1.00  0.00           H  
HETATM   56  H28 UNL     1       2.436   2.098   1.473  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.916   1.802   2.334  1.00  0.00           H  
HETATM   58  H30 UNL     1       2.086  -0.215   1.842  1.00  0.00           H  
HETATM   59  H31 UNL     1       0.609  -0.308   0.866  1.00  0.00           H  
HETATM   60  H32 UNL     1       2.013   0.691  -1.097  1.00  0.00           H  
HETATM   61  H33 UNL     1       3.458   0.536   0.060  1.00  0.00           H  
HETATM   62  H34 UNL     1       1.675  -1.773  -0.785  1.00  0.00           H  
HETATM   63  H35 UNL     1       3.208  -1.788   0.238  1.00  0.00           H  
HETATM   64  H36 UNL     1       3.626  -2.558  -2.089  1.00  0.00           H  
HETATM   65  H37 UNL     1       3.079  -0.977  -2.689  1.00  0.00           H  
HETATM   66  H38 UNL     1       5.388  -1.210  -0.698  1.00  0.00           H  
HETATM   67  H39 UNL     1       4.727   0.265  -1.489  1.00  0.00           H  
HETATM   68  H40 UNL     1       6.047  -2.119  -2.843  1.00  0.00           H  
HETATM   69  H41 UNL     1       5.403  -0.712  -3.713  1.00  0.00           H  
HETATM   70  H42 UNL     1       6.967   0.776  -2.291  1.00  0.00           H  
HETATM   71  H43 UNL     1       7.853  -0.387  -3.302  1.00  0.00           H  
HETATM   72  H44 UNL     1       8.024  -1.926  -1.267  1.00  0.00           H  
HETATM   73  H45 UNL     1       7.226  -0.612  -0.283  1.00  0.00           H  
HETATM   74  H46 UNL     1       8.871   1.023  -0.924  1.00  0.00           H  
HETATM   75  H47 UNL     1       9.726  -0.222  -1.920  1.00  0.00           H  
HETATM   76  H48 UNL     1      10.745   0.010   0.333  1.00  0.00           H  
HETATM   77  H49 UNL     1       9.965  -1.651   0.087  1.00  0.00           H  
HETATM   78  H50 UNL     1       8.874  -2.352   2.026  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   10   46
CONECT   10   11   47
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   58   59
CONECT   17   18   60   61
CONECT   18   19   62   63
CONECT   19   20   64   65
CONECT   20   21   66   67
CONECT   21   22   68   69
CONECT   22   23   70   71
CONECT   23   24   72   73
CONECT   24   25   74   75
CONECT   25   26   76   77
CONECT   26   27   27   28
CONECT   28   78
END

HMDB0062452
     RDKit          3D
17Z-hexacosenoic acid
 78 77  0  0  0  0  0  0  0  0999 V2000
   -7.3247   -0.5015   -2.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4114    0.4047   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5733    0.0147   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6072   -1.3379    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8140   -1.8814    1.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3563   -1.7579    1.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9530   -0.4007    2.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -0.2034    2.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230   -0.3782    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    0.5397    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    1.8875    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    2.2365    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    2.1845   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7609    2.5672    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.7022    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    0.2609    0.9867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    0.1400   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -1.3140   -0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -1.4864   -1.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8983   -0.8448   -1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8353   -1.0229   -2.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1311   -0.3218   -2.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8059   -0.8456   -1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1071   -0.0481   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8134   -0.5655    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9233   -0.3554    1.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4259    0.7904    1.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154   -1.4079    2.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6750    0.0378   -2.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8250   -1.4305   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3186   -0.6393   -2.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4358    0.4584   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6683    1.4179   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6598    0.7958    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5001    0.2229   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6226   -2.1098   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7226   -1.4906    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2947   -1.5812    2.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0468   -3.0207    1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312   -2.0242    0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9670   -2.5154    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -0.2926    3.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4155    0.4054    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673    0.7135    2.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -1.0454    2.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240   -1.3571    0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6910    0.2810   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    2.6056    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5949    2.1671    1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    1.6260    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4452    3.2958    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    1.2646   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9968    3.0006   -0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    2.6583   -0.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    3.5959    0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    2.0983    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9164    1.8024    2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856   -0.2148    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -0.3078    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    0.6906   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    0.5355    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6755   -1.7728   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077   -1.7881    0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259   -2.5576   -2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786   -0.9772   -2.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3880   -1.2097   -0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    0.2652   -1.4887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466   -2.1193   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4032   -0.7116   -3.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9670    0.7764   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8531   -0.3872   -3.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240   -1.9257   -1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -0.6116   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8706    1.0229   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257   -0.2220   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7446    0.0097    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9647   -1.6509    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8741   -2.3523    2.0256 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  2  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
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 16 58  1  0
 16 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 21 68  1  0
 21 69  1  0
 22 70  1  0
 22 71  1  0
 23 72  1  0
 23 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 25 77  1  0
 28 78  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
17cis-Hexacosenoic acid	ChEBI
17Z-Hexacosenoic acid	ChEBI
C26:1N-9	ChEBI
cis-17-Hexacosenoic acid	ChEBI
17cis-Hexacosenoate	Generator
17Z-Hexacosenoate	Generator
cis-17-Hexacosenoate	Generator
(17Z)-Hexacosenoate	Generator

Chemical Formula

C₂₆H₅₀O₂

Average Molecular Weight

394.684

Monoisotopic Molecular Weight

394.38108085

IUPAC Name

(17Z)-hexacos-17-enoic acid

Traditional Name

ximenic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C26H50O2/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/h9-10H,2-8,11-25H2,1H3,(H,27,28)/b10-9-

InChI Key

RQIDQEBURXNDKG-KTKRTIGZSA-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
Unsaturated 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

hexacosenoic acid (CHEBI:77525 )
Unsaturated fatty acids (LMFA01030095 )

Ontology

Not Available

Exogenous (HMDB: HMDB0062452)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.6e-05 g/l	ALOGPS
LogP	9.82	ALOGPS

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.82	ALOGPS
logP	10.34	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	124.21 m³·mol⁻¹	ChemAxon
Polarizability	54.11 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	207.981	31661259
DarkChem	[M-H]-	209.424	31661259
DeepCCS	[M+H]+	213.906	30932474
DeepCCS	[M-H]-	211.548	30932474
DeepCCS	[M-2H]-	244.435	30932474
DeepCCS	[M+Na]+	220.0	30932474
AllCCS	[M+H]+	216.6	32859911
AllCCS	[M+H-H2O]+	214.5	32859911
AllCCS	[M+NH4]+	218.6	32859911
AllCCS	[M+Na]+	219.2	32859911
AllCCS	[M-H]-	206.9	32859911
AllCCS	[M+Na-2H]-	210.1	32859911
AllCCS	[M+HCOO]-	213.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.96 minutes	32390414
Predicted by Siyang on May 30, 2022	33.9275 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4164.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	952.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	364.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	518.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	818.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1467.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1231.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	112.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3193.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	867.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2589.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1202.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	697.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	958.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	830.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
17Z-hexacosenoic acid	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCCCC(O)=O	4259.9	Standard polar	33892256
17Z-hexacosenoic acid	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCCCC(O)=O	2880.7	Standard non polar	33892256
17Z-hexacosenoic acid	[H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCCCCCCCC(O)=O	3005.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
17Z-hexacosenoic acid,1TMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C	3026.7	Semi standard non polar	33892256
17Z-hexacosenoic acid,1TBDMS,isomer #1	CCCCCCCC/C=C\CCCCCCCCCCCCCCCC(=O)O[Si](C)(C)C(C)(C)C	3330.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 17Z-hexacosenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6y-8982000000-2791441f078e356c9c1c	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17Z-hexacosenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-0umr-9552000000-f8415e74f1946de32b48	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17Z-hexacosenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 17Z-hexacosenoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17Z-hexacosenoic acid 10V, Positive-QTOF	splash10-004j-0009000000-1cb62d3d0b66547425e4	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17Z-hexacosenoic acid 20V, Positive-QTOF	splash10-002k-2439000000-18b793d78c86303c1d39	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17Z-hexacosenoic acid 40V, Positive-QTOF	splash10-0016-9844000000-4e963bb52f09e560c74c	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17Z-hexacosenoic acid 10V, Negative-QTOF	splash10-0006-0009000000-2597d197b7091a10e9cc	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17Z-hexacosenoic acid 20V, Negative-QTOF	splash10-002g-0009000000-a562fded0406cb2ed432	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17Z-hexacosenoic acid 40V, Negative-QTOF	splash10-0a4l-9113000000-0853f391ff04c68d7500	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17Z-hexacosenoic acid 10V, Positive-QTOF	splash10-002b-2019000000-6523856268b29366b52f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17Z-hexacosenoic acid 20V, Positive-QTOF	splash10-056s-6159000000-8e5caa69f4abe651f709	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17Z-hexacosenoic acid 40V, Positive-QTOF	splash10-0a5a-9100000000-5c8fe5a6316cb53419e8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17Z-hexacosenoic acid 10V, Negative-QTOF	splash10-0006-0009000000-720733a91067ed37e978	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17Z-hexacosenoic acid 20V, Negative-QTOF	splash10-002f-1009000000-00a14454d2c9d64ee547	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 17Z-hexacosenoic acid 40V, Negative-QTOF	splash10-0006-9004000000-f579e3919bcc94a35ae0	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Acylcarnitine (17Z)-Hexacos-17-enoylcarnitine		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5282775

PDB ID

Not Available

ChEBI ID

77525

Food Biomarker Ontology

Not Available

VMH ID

M03153

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Miwa A, Adachi J, Mizuno K, Tatsuno Y: Very long-chain fatty acid pattern in crush syndrome patients in the Kobe earthquake. Clin Chim Acta. 1997 Feb 17;258(2):125-35. [PubMed:9074810 ]
Adachi J, Miwa A, Ueno Y, Asano M, Naito T, Imamichi H, Tatsuno Y: Abnormality of very long-chain fatty acids of erythrocyte membrane in alcoholic patients. Alcohol Clin Exp Res. 1998 May;22(3 Suppl):103S-107S. [PubMed:9622383 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 17Z-hexacosenoic acid (HMDB0062452)

MOL for HMDB0062452 (17Z-hexacosenoic acid)

3D MOL for HMDB0062452 (17Z-hexacosenoic acid)

3D SDF for HMDB0062452 (17Z-hexacosenoic acid)

3D-SDF for HMDB0062452 (17Z-hexacosenoic acid)

PDB for HMDB0062452 (17Z-hexacosenoic acid)

3D PDB for HMDB0062452 (17Z-hexacosenoic acid)

SMILES for HMDB0062452 (17Z-hexacosenoic acid)

INCHI for HMDB0062452 (17Z-hexacosenoic acid)

Structure for HMDB0062452 (17Z-hexacosenoic acid)

3D Structure for HMDB0062452 (17Z-hexacosenoic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra