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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:32:42 UTC

Update Date

2022-03-07 02:52:17 UTC

HMDB ID

HMDB0029799

Secondary Accession Numbers

HMDB29799

Metabolite Identification

Common Name

(E)-2-Tetracosenoic acid

Description

(E)-2-Tetracosenoic acid, also known as (e)-2-tetracosenoate, 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. Based on a literature review a small amount of articles have been published on (E)-2-Tetracosenoic acid.

Structure

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


  Mrv0541 02241208242D          

 26 25  0  0  0  0            999 V2000
   -7.1500    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

HMDB0029799
     RDKit          3D
(E)-2-Tetracosenoic acid
 72 71  0  0  0  0  0  0  0  0999 V2000
   -8.5180   -2.8555   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2423   -1.3723   -2.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3339   -0.8919   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0760    0.5581   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809    1.1002   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728    0.4078   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    0.9367    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    0.7769    1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    1.2140    3.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    0.6686    3.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    0.7844    2.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    2.1767    2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    2.1339    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    1.4961    1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    1.5086    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    0.7740   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.6868   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.0990   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633    0.7380   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0383   -0.0793   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685   -0.1787   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642   -0.9593   -1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1519   -2.0783   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164   -2.8117   -1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3195   -2.3668   -1.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5728   -3.9817   -2.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3510   -3.1895   -2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6371   -3.4693   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8489   -2.9640   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1982   -0.8508   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7557   -1.2751   -3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7692   -1.0919   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3951   -1.4728   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6450    0.7423   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0326    1.1367   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198    0.9429    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277    2.1893   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    0.4707   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177   -0.6798   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    2.0466    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    0.4445    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -0.3110    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977    1.3048    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    2.3553    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    1.0606    4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    1.2209    4.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.3990    3.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    0.4166    3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    0.1246    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    2.8149    3.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    2.7110    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    3.1418    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    1.5199    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    1.9107    2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.4063    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    2.5335    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    0.9642    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    1.1510   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -0.2999    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    1.6775   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    0.0595   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -1.0152   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    0.1091   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    1.0225    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    1.6917   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    0.4539    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265   -1.0874    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -0.7102   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203    0.8021   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656   -0.6052   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3507   -2.4378   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4986   -4.2906   -2.9288 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  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 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
 23 71  1  0
 26 72  1  0
M  END


  Mrv0541 02241208242D          

 26 25  0  0  0  0            999 V2000
   -7.1500    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4339    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7195    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2907    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4355   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1500   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7211   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029799

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H46O2/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/h22-23H,2-21H2,1H3,(H,25,26)/b23-22+

> <INCHI_KEY>
ULNRTPCFRBIMKL-GHVJWSGMSA-N

> <FORMULA>
C24H46O2

> <MOLECULAR_WEIGHT>
366.6208

> <EXACT_MASS>
366.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.49773499052759

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-tetracos-2-enoic acid

> <ALOGPS_LOGP>
9.63

> <JCHEM_LOGP>
9.810955587333336

> <ALOGPS_LOGS>
-7.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.0255044264493

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
114.98489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-tetracos-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029799
     RDKit          3D
(E)-2-Tetracosenoic acid
 72 71  0  0  0  0  0  0  0  0999 V2000
   -8.5180   -2.8555   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2423   -1.3723   -2.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3339   -0.8919   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0760    0.5581   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809    1.1002   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728    0.4078   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    0.9367    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    0.7769    1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    1.2140    3.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    0.6686    3.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    0.7844    2.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    2.1767    2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    2.1339    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    1.4961    1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    1.5086    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    0.7740   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.6868   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.0990   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633    0.7380   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0383   -0.0793   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685   -0.1787   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642   -0.9593   -1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1519   -2.0783   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164   -2.8117   -1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3195   -2.3668   -1.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5728   -3.9817   -2.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3510   -3.1895   -2.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6371   -3.4693   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8489   -2.9640   -1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1982   -0.8508   -2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7557   -1.2751   -3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7692   -1.0919   -0.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3951   -1.4728   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6450    0.7423   -2.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0326    1.1367   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198    0.9429    0.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277    2.1893   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    0.4707   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177   -0.6798   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    2.0466    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    0.4445    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -0.3110    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977    1.3048    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    2.3553    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    1.0606    4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    1.2209    4.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.3990    3.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    0.4166    3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    0.1246    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    2.8149    3.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    2.7110    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    3.1418    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    1.5199    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    1.9107    2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.4063    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    2.5335    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    0.9642    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    1.1510   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -0.2999    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    1.6775   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    0.0595   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -1.0152   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    0.1091   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    1.0225    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    1.6917   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    0.4539    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265   -1.0874    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -0.7102   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203    0.8021   -1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656   -0.6052   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3507   -2.4378   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4986   -4.2906   -2.9288 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  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 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
 23 71  1  0
 26 72  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.347   1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.010   2.695   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.676   1.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.343   2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.006   1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.672   2.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.339   1.925   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.002   2.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.668   1.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.335   2.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.002   1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.335   2.695   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.668   1.925   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.005   2.695   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.339   1.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.673   2.695   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.009   1.925   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.343   2.695   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.676   1.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.013   2.695   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.347   1.925   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.347   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.013  -0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.013  -1.925   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.347  -2.695   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.679  -2.695   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0029799
HETATM    1  C1  UNL     1      -8.518  -2.855  -2.289  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.242  -1.372  -2.493  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.334  -0.892  -1.376  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.076   0.558  -1.593  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.181   1.100  -0.501  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.873   0.408  -0.471  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.910   0.937   0.607  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.487   0.777   1.950  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.765   1.214   3.140  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.479   0.669   3.551  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.295   0.784   2.665  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.921   2.177   2.300  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.299   2.134   1.369  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.480   1.496   1.980  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.722   1.509   1.071  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.463   0.774  -0.173  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.468   0.687  -1.238  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.795   0.099  -1.029  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.763   0.738  -0.119  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.038  -0.079  -0.044  1.00  0.00           C  
HETATM   21  C21 UNL     1       7.669  -0.179  -1.398  1.00  0.00           C  
HETATM   22  C22 UNL     1       8.964  -0.959  -1.308  1.00  0.00           C  
HETATM   23  C23 UNL     1       9.152  -2.078  -1.984  1.00  0.00           C  
HETATM   24  C24 UNL     1      10.416  -2.812  -1.876  1.00  0.00           C  
HETATM   25  O1  UNL     1      11.320  -2.367  -1.136  1.00  0.00           O  
HETATM   26  O2  UNL     1      10.573  -3.982  -2.602  1.00  0.00           O  
HETATM   27  H1  UNL     1      -9.351  -3.189  -2.945  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.637  -3.469  -2.491  1.00  0.00           H  
HETATM   29  H3  UNL     1      -8.849  -2.964  -1.223  1.00  0.00           H  
HETATM   30  H4  UNL     1      -9.198  -0.851  -2.512  1.00  0.00           H  
HETATM   31  H5  UNL     1      -7.756  -1.275  -3.471  1.00  0.00           H  
HETATM   32  H6  UNL     1      -7.769  -1.092  -0.398  1.00  0.00           H  
HETATM   33  H7  UNL     1      -6.395  -1.473  -1.492  1.00  0.00           H  
HETATM   34  H8  UNL     1      -6.645   0.742  -2.600  1.00  0.00           H  
HETATM   35  H9  UNL     1      -8.033   1.137  -1.521  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.720   0.943   0.460  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.128   2.189  -0.645  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.349   0.471  -1.442  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.018  -0.680  -0.265  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.869   2.047   0.385  1.00  0.00           H  
HETATM   41  H15 UNL     1      -2.971   0.444   0.381  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.811  -0.311   2.031  1.00  0.00           H  
HETATM   43  H17 UNL     1      -5.498   1.305   1.986  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.653   2.355   3.171  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.476   1.061   4.025  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.193   1.221   4.508  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.543  -0.399   3.943  1.00  0.00           H  
HETATM   48  H22 UNL     1      -0.391   0.417   3.295  1.00  0.00           H  
HETATM   49  H23 UNL     1      -1.238   0.125   1.796  1.00  0.00           H  
HETATM   50  H24 UNL     1      -0.683   2.815   3.176  1.00  0.00           H  
HETATM   51  H25 UNL     1      -1.706   2.711   1.726  1.00  0.00           H  
HETATM   52  H26 UNL     1       0.485   3.142   0.943  1.00  0.00           H  
HETATM   53  H27 UNL     1      -0.057   1.520   0.485  1.00  0.00           H  
HETATM   54  H28 UNL     1       1.704   1.911   2.961  1.00  0.00           H  
HETATM   55  H29 UNL     1       1.225   0.406   2.156  1.00  0.00           H  
HETATM   56  H30 UNL     1       3.118   2.534   0.964  1.00  0.00           H  
HETATM   57  H31 UNL     1       3.473   0.964   1.744  1.00  0.00           H  
HETATM   58  H32 UNL     1       1.474   1.151  -0.586  1.00  0.00           H  
HETATM   59  H33 UNL     1       2.201  -0.300   0.136  1.00  0.00           H  
HETATM   60  H34 UNL     1       3.594   1.677  -1.787  1.00  0.00           H  
HETATM   61  H35 UNL     1       2.981   0.059  -2.070  1.00  0.00           H  
HETATM   62  H36 UNL     1       4.725  -1.015  -0.833  1.00  0.00           H  
HETATM   63  H37 UNL     1       5.289   0.109  -2.066  1.00  0.00           H  
HETATM   64  H38 UNL     1       5.420   1.022   0.877  1.00  0.00           H  
HETATM   65  H39 UNL     1       6.115   1.692  -0.674  1.00  0.00           H  
HETATM   66  H40 UNL     1       7.730   0.454   0.651  1.00  0.00           H  
HETATM   67  H41 UNL     1       6.826  -1.087   0.394  1.00  0.00           H  
HETATM   68  H42 UNL     1       6.999  -0.710  -2.118  1.00  0.00           H  
HETATM   69  H43 UNL     1       7.920   0.802  -1.834  1.00  0.00           H  
HETATM   70  H44 UNL     1       9.766  -0.605  -0.679  1.00  0.00           H  
HETATM   71  H45 UNL     1       8.351  -2.438  -2.616  1.00  0.00           H  
HETATM   72  H46 UNL     1      11.499  -4.291  -2.929  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3   30   31
CONECT    3    4   32   33
CONECT    4    5   34   35
CONECT    5    6   36   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   10   44   45
CONECT   10   11   46   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   23   70
CONECT   23   24   71
CONECT   24   25   25   26
CONECT   26   72
END

HMDB0029799
     RDKit          3D
(E)-2-Tetracosenoic acid
 72 71  0  0  0  0  0  0  0  0999 V2000
   -8.5180   -2.8555   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2423   -1.3723   -2.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3339   -0.8919   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0760    0.5581   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809    1.1002   -0.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728    0.4078   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    0.9367    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    0.7769    1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7648    1.2140    3.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    0.6686    3.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947    0.7844    2.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    2.1767    2.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987    2.1339    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804    1.4961    1.9798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217    1.5086    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    0.7740   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4680    0.6868   -1.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    0.0990   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7633    0.7380   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0383   -0.0793   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6685   -0.1787   -1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642   -0.9593   -1.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1519   -2.0783   -1.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4164   -2.8117   -1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3195   -2.3668   -1.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5728   -3.9817   -2.6018 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6371   -3.4693   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7557   -1.2751   -3.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1277    2.1893   -0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3491    0.4707   -1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177   -0.6798   -0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    2.0466    0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    0.4445    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -0.3110    2.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977    1.3048    1.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6527    2.3553    3.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4761    1.0606    4.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1932    1.2209    4.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434   -0.3990    3.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3906    0.4166    3.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2384    0.1246    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    2.8149    3.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    2.7110    1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    3.1418    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    1.5199    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    1.9107    2.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.4063    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1182    2.5335    0.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735    0.9642    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742    1.1510   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2011   -0.2999    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    1.6775   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808    0.0595   -2.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253   -1.0152   -0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2891    0.1091   -2.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    1.0225    0.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150    1.6917   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    0.4539    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8265   -1.0874    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9987   -0.7102   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7656   -0.6052   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3507   -2.4378   -2.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4986   -4.2906   -2.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(e)-2-Tetracosenoate	Generator
Tetracosenoic acid	HMDB
Tetracosenoic acid, (Z)-isomer	HMDB
(2E)-Tetracos-2-enoate	HMDB

Chemical Formula

C₂₄H₄₆O₂

Average Molecular Weight

366.6208

Monoisotopic Molecular Weight

366.349780716

IUPAC Name

(2E)-tetracos-2-enoic acid

Traditional Name

(2E)-tetracos-2-enoic acid

CAS Registry Number

33228-63-6

SMILES

CCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O

InChI Identifier

InChI=1S/C24H46O2/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/h22-23H,2-21H2,1H3,(H,25,26)/b23-22+

InChI Key

ULNRTPCFRBIMKL-GHVJWSGMSA-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

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029799)
Membrane (HMDB: HMDB0029799)

Biofluid or Excreta

Urine (HMDB: HMDB0029799)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029799)

Source

Endogenous

Endogenous (HMDB: HMDB0029799)

Plant

Poaceae (HMDB: HMDB0029799)

Animal

Animal (HMDB: HMDB0029799)

Exogenous

Food

Food (HMDB: HMDB0029799)

Cereal and cereal product

Cereals and cereal products (FooDB: FOOD00858)

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029799)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029799)

Cellular process

Cell signaling (HMDB: HMDB0029799)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029799)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029799)

Nutrient

Nutrient (HMDB: HMDB0029799)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029799)

Emulsifier (HMDB: HMDB0029799)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.7e-05 g/L	ALOGPS
logP	9.63	ALOGPS
logP	9.81	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	5.03	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	21	ChemAxon
Refractivity	114.98 m³·mol⁻¹	ChemAxon
Polarizability	50.5 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]+	200.899	31661259
DarkChem	[M-H]-	201.28	31661259
DeepCCS	[M+H]+	195.887	30932474
DeepCCS	[M-H]-	192.966	30932474
DeepCCS	[M-2H]-	227.598	30932474
DeepCCS	[M+Na]+	203.888	30932474
AllCCS	[M+H]+	208.6	32859911
AllCCS	[M+H-H2O]+	206.3	32859911
AllCCS	[M+NH4]+	210.8	32859911
AllCCS	[M+Na]+	211.4	32859911
AllCCS	[M-H]-	199.0	32859911
AllCCS	[M+Na-2H]-	201.5	32859911
AllCCS	[M+HCOO]-	204.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(E)-2-Tetracosenoic acid	CCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O	4219.2	Standard polar	33892256
(E)-2-Tetracosenoic acid	CCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O	2755.8	Standard non polar	33892256
(E)-2-Tetracosenoic acid	CCCCCCCCCCCCCCCCCCCCC\C=C\C(O)=O	2799.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(E)-2-Tetracosenoic acid,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)O[Si](C)(C)C	2909.2	Semi standard non polar	33892256
(E)-2-Tetracosenoic acid,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)O[Si](C)(C)C(C)(C)C	3153.5	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 - (E)-2-Tetracosenoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-06xy-4960000000-167b119a68695af3f9f9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-Tetracosenoic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00di-8891300000-88b8b774f5652ee5809c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (E)-2-Tetracosenoic 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 - (E)-2-Tetracosenoic acid 10V, Positive-QTOF	splash10-014j-0009000000-937f9f2d27ea6d9070e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 20V, Positive-QTOF	splash10-0a4i-2339000000-aef658afef98605acf48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 40V, Positive-QTOF	splash10-0a4l-5983000000-80ff5f9d8a71adaf1511	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 10V, Negative-QTOF	splash10-014i-0009000000-a0dd97e6a96951980ac9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 20V, Negative-QTOF	splash10-01b9-0009000000-cc00696c7f6bf7ef59eb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 40V, Negative-QTOF	splash10-05mo-9225000000-e7051049193dd940709e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 10V, Positive-QTOF	splash10-014j-1019000000-7feb71230c6c90ca83b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 20V, Positive-QTOF	splash10-0apj-8179000000-da2d23dd0d8069c9bb21	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-d8c516e7b1cbfd29d0ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 10V, Negative-QTOF	splash10-014i-0009000000-72d87a7e5799147ac92d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 20V, Negative-QTOF	splash10-014j-1009000000-044668aef08aacebc355	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (E)-2-Tetracosenoic acid 40V, Negative-QTOF	splash10-00kf-9124000000-1c6c147b1bf092dfd73e	2021-09-23	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001007

KNApSAcK ID

Not Available

Chemspider ID

4944547

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6440260

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (E)-2-Tetracosenoic acid (HMDB0029799)

MOL for HMDB0029799 ((E)-2-Tetracosenoic acid)

3D MOL for HMDB0029799 ((E)-2-Tetracosenoic acid)

3D SDF for HMDB0029799 ((E)-2-Tetracosenoic acid)

3D-SDF for HMDB0029799 ((E)-2-Tetracosenoic acid)

PDB for HMDB0029799 ((E)-2-Tetracosenoic acid)

3D PDB for HMDB0029799 ((E)-2-Tetracosenoic acid)

SMILES for HMDB0029799 ((E)-2-Tetracosenoic acid)

INCHI for HMDB0029799 ((E)-2-Tetracosenoic acid)

Structure for HMDB0029799 ((E)-2-Tetracosenoic acid)

3D Structure for HMDB0029799 ((E)-2-Tetracosenoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra