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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:43:06 UTC

Update Date

2021-09-26 23:04:24 UTC

HMDB ID

HMDB0252042

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Ethyl docosanoate

Description

Ethyl docosenyl belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Thus, ethyl docosenyl is considered to be a fatty ester. Based on a literature review very few articles have been published on Ethyl docosenyl. This compound has been identified in human blood as reported by (PMID: 31557052 ). Ethyl docosanoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Ethyl docosanoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004241515342D          

 26 25  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0252042
     RDKit          3D
Ethyl docosanoate
 74 73  0  0  0  0  0  0  0  0999 V2000
   -7.4757    1.2368    2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7609    0.5071    2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7827   -0.9484    2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2645   -1.8025    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9149   -2.0117    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -0.8883   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -1.4112   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   -0.1802   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -0.4695   -1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    0.8495   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    0.6502   -3.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    0.1493   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    1.1252   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    0.5875    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    0.3288   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    1.5869   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    1.6444   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    1.2576   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -0.0641   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -0.9369    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429   -0.4058    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   -0.1076    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032    0.4435    3.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209   -0.4100    1.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4390   -0.1388    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623   -0.8358    3.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5649    2.1358    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1479    1.6489    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983    0.5654    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3879    0.9763    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3932    0.8593    3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4446   -1.3723    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9191   -1.2381    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9418   -1.6928    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6571   -2.8847    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -2.3228    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265   -2.9649   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019   -0.5012   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385   -0.1012    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -1.6953    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818   -2.2091   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    0.6396   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    0.1022   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -1.2243   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866   -0.7847   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    1.6259   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    1.2046   -3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -0.0518   -3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    1.6355   -3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    0.0896   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -0.8510   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    1.2034   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    2.1209   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.3301    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    1.2937    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -0.4492   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -0.0643    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    2.1028   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661    2.3184   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    1.1157   -2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    2.7403   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8741    1.9981   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930    1.6882   -2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    0.0385   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -0.6840   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -1.5204   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723   -1.8166    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -1.1102    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    0.5703    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6029    0.9516    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1447   -0.4670    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705   -1.0111    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5632   -0.2029    3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2934   -1.8309    3.0984 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
 22 24  1  0
 24 25  1  0
 25 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
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
M  END


  Mrv1533004241515342D          

 26 25  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252042

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h3-23H2,1-2H3

> <INCHI_KEY>
JIZCYLOUIAIZHQ-UHFFFAOYSA-N

> <FORMULA>
C24H48O2

> <MOLECULAR_WEIGHT>
368.646

> <EXACT_MASS>
368.365430786

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.372216975457185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl docosanoate

> <ALOGPS_LOGP>
9.86

> <JCHEM_LOGP>
9.426696778333334

> <ALOGPS_LOGS>
-7.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032123337017739

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
114.20729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252042
     RDKit          3D
Ethyl docosanoate
 74 73  0  0  0  0  0  0  0  0999 V2000
   -7.4757    1.2368    2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7609    0.5071    2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7827   -0.9484    2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2645   -1.8025    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9149   -2.0117    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -0.8883   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -1.4112   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   -0.1802   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -0.4695   -1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    0.8495   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    0.6502   -3.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    0.1493   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    1.1252   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    0.5875    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    0.3288   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    1.5869   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    1.6444   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    1.2576   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -0.0641   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -0.9369    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429   -0.4058    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   -0.1076    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032    0.4435    3.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209   -0.4100    1.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4390   -0.1388    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623   -0.8358    3.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5649    2.1358    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1479    1.6489    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983    0.5654    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3879    0.9763    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3932    0.8593    3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4446   -1.3723    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9191   -1.2381    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9418   -1.6928    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6571   -2.8847    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -2.3228    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265   -2.9649   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019   -0.5012   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385   -0.1012    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -1.6953    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818   -2.2091   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    0.6396   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    0.1022   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -1.2243   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866   -0.7847   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    1.6259   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    1.2046   -3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -0.0518   -3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    1.6355   -3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    0.0896   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -0.8510   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    1.2034   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    2.1209   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.3301    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    1.2937    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -0.4492   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -0.0643    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    2.1028   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661    2.3184   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    1.1157   -2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    2.7403   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8741    1.9981   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930    1.6882   -2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    0.0385   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -0.6840   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -1.5204   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723   -1.8166    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -1.1102    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    0.5703    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6029    0.9516    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1447   -0.4670    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705   -1.0111    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5632   -0.2029    3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2934   -1.8309    3.0984 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
 22 24  1  0
 24 25  1  0
 25 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
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 26 74  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      45.415  15.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      49.416  14.670   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      52.084  13.130   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      53.417  15.440   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      56.085  15.440   0.000  0.00  0.00           C+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   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   50    0
END

COMPND    HMDB0252042
HETATM    1  C1  UNL     1      -7.476   1.237   2.233  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.761   0.507   2.106  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.783  -0.948   2.035  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.265  -1.803   1.009  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.915  -2.012   0.527  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.207  -0.888  -0.111  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.817  -1.411  -0.655  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.193  -0.180  -1.273  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.837  -0.470  -1.862  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.315   0.849  -2.444  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.946   0.650  -3.066  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.029   0.149  -2.015  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.163   1.125  -0.876  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.108   0.587   0.142  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.489   0.329  -0.475  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.042   1.587  -0.988  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.303   1.644  -1.716  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.610   1.258  -1.251  1.00  0.00           C  
HETATM   19  C19 UNL     1       6.109  -0.064  -0.939  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.600  -0.937   0.114  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.643  -0.406   1.518  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.998  -0.108   2.006  1.00  0.00           C  
HETATM   23  O1  UNL     1       7.103   0.443   3.128  1.00  0.00           O  
HETATM   24  O2  UNL     1       8.121  -0.410   1.285  1.00  0.00           O  
HETATM   25  C23 UNL     1       9.439  -0.139   1.724  1.00  0.00           C  
HETATM   26  C24 UNL     1       9.762  -0.836   3.013  1.00  0.00           C  
HETATM   27  H1  UNL     1      -7.565   2.136   2.920  1.00  0.00           H  
HETATM   28  H2  UNL     1      -7.148   1.649   1.257  1.00  0.00           H  
HETATM   29  H3  UNL     1      -6.698   0.565   2.612  1.00  0.00           H  
HETATM   30  H4  UNL     1      -9.388   0.976   1.253  1.00  0.00           H  
HETATM   31  H5  UNL     1      -9.393   0.859   3.004  1.00  0.00           H  
HETATM   32  H6  UNL     1      -8.445  -1.372   3.066  1.00  0.00           H  
HETATM   33  H7  UNL     1      -9.919  -1.238   2.139  1.00  0.00           H  
HETATM   34  H8  UNL     1      -8.942  -1.693   0.049  1.00  0.00           H  
HETATM   35  H9  UNL     1      -8.657  -2.885   1.299  1.00  0.00           H  
HETATM   36  H10 UNL     1      -6.253  -2.323   1.429  1.00  0.00           H  
HETATM   37  H11 UNL     1      -6.826  -2.965  -0.101  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.702  -0.501  -1.021  1.00  0.00           H  
HETATM   39  H13 UNL     1      -5.839  -0.101   0.577  1.00  0.00           H  
HETATM   40  H14 UNL     1      -4.192  -1.695   0.214  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.982  -2.209  -1.374  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.113   0.640  -0.561  1.00  0.00           H  
HETATM   43  H17 UNL     1      -4.853   0.102  -2.139  1.00  0.00           H  
HETATM   44  H18 UNL     1      -2.859  -1.224  -2.647  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.187  -0.785  -1.019  1.00  0.00           H  
HETATM   46  H20 UNL     1      -2.310   1.626  -1.669  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.977   1.205  -3.258  1.00  0.00           H  
HETATM   48  H22 UNL     1      -1.009  -0.052  -3.898  1.00  0.00           H  
HETATM   49  H23 UNL     1      -0.613   1.636  -3.435  1.00  0.00           H  
HETATM   50  H24 UNL     1       1.015   0.090  -2.526  1.00  0.00           H  
HETATM   51  H25 UNL     1      -0.278  -0.851  -1.717  1.00  0.00           H  
HETATM   52  H26 UNL     1      -0.838   1.203  -0.325  1.00  0.00           H  
HETATM   53  H27 UNL     1       0.389   2.121  -1.257  1.00  0.00           H  
HETATM   54  H28 UNL     1       0.715  -0.330   0.617  1.00  0.00           H  
HETATM   55  H29 UNL     1       1.305   1.294   0.977  1.00  0.00           H  
HETATM   56  H30 UNL     1       2.415  -0.449  -1.229  1.00  0.00           H  
HETATM   57  H31 UNL     1       3.060  -0.064   0.421  1.00  0.00           H  
HETATM   58  H32 UNL     1       2.256   2.103  -1.647  1.00  0.00           H  
HETATM   59  H33 UNL     1       3.066   2.318  -0.084  1.00  0.00           H  
HETATM   60  H34 UNL     1       4.120   1.116  -2.765  1.00  0.00           H  
HETATM   61  H35 UNL     1       4.404   2.740  -2.146  1.00  0.00           H  
HETATM   62  H36 UNL     1       5.874   1.998  -0.385  1.00  0.00           H  
HETATM   63  H37 UNL     1       6.393   1.688  -2.023  1.00  0.00           H  
HETATM   64  H38 UNL     1       7.234   0.038  -0.769  1.00  0.00           H  
HETATM   65  H39 UNL     1       6.026  -0.684  -1.913  1.00  0.00           H  
HETATM   66  H40 UNL     1       4.676  -1.520  -0.108  1.00  0.00           H  
HETATM   67  H41 UNL     1       6.372  -1.817   0.162  1.00  0.00           H  
HETATM   68  H42 UNL     1       5.092  -1.110   2.183  1.00  0.00           H  
HETATM   69  H43 UNL     1       5.091   0.570   1.516  1.00  0.00           H  
HETATM   70  H44 UNL     1       9.603   0.952   1.897  1.00  0.00           H  
HETATM   71  H45 UNL     1      10.145  -0.467   0.935  1.00  0.00           H  
HETATM   72  H46 UNL     1      10.871  -1.011   3.035  1.00  0.00           H  
HETATM   73  H47 UNL     1       9.563  -0.203   3.915  1.00  0.00           H  
HETATM   74  H48 UNL     1       9.293  -1.831   3.098  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   24
CONECT   24   25
CONECT   25   26   70   71
CONECT   26   72   73   74
END

HMDB0252042
     RDKit          3D
Ethyl docosanoate
 74 73  0  0  0  0  0  0  0  0999 V2000
   -7.4757    1.2368    2.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7609    0.5071    2.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7827   -0.9484    2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2645   -1.8025    1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9149   -2.0117    0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -0.8883   -0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166   -1.4112   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925   -0.1802   -1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8367   -0.4695   -1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    0.8495   -2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    0.6502   -3.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295    0.1493   -2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629    1.1252   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080    0.5875    0.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4891    0.3288   -0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420    1.5869   -0.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3026    1.6444   -1.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    1.2576   -1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1094   -0.0641   -0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -0.9369    0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429   -0.4058    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   -0.1076    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1032    0.4435    3.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1209   -0.4100    1.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4390   -0.1388    1.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623   -0.8358    3.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5649    2.1358    2.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1479    1.6489    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6983    0.5654    2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3879    0.9763    1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3932    0.8593    3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4446   -1.3723    3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9191   -1.2381    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9418   -1.6928    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6571   -2.8847    1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532   -2.3228    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265   -2.9649   -0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7019   -0.5012   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385   -0.1012    0.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1924   -1.6953    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9818   -2.2091   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    0.6396   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    0.1022   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -1.2243   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866   -0.7847   -1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    1.6259   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    1.2046   -3.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0091   -0.0518   -3.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130    1.6355   -3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    0.0896   -2.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2781   -0.8510   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    1.2034   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891    2.1209   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -0.3301    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    1.2937    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -0.4492   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600   -0.0643    0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561    2.1028   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0661    2.3184   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    1.1157   -2.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038    2.7403   -2.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8741    1.9981   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3930    1.6882   -2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342    0.0385   -0.7695 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0264   -0.6840   -1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760   -1.5204   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3723   -1.8166    0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -1.1102    2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    0.5703    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6029    0.9516    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1447   -0.4670    0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705   -1.0111    3.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5632   -0.2029    3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2934   -1.8309    3.0984 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
 22 24  1  0
 24 25  1  0
 25 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
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 17 60  1  0
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 18 62  1  0
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 19 65  1  0
 20 66  1  0
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 26 73  1  0
 26 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ETHYL docosanoic acid	Generator

Chemical Formula

C₂₄H₄₈O₂

Average Molecular Weight

368.646

Monoisotopic Molecular Weight

368.365430786

IUPAC Name

ethyl docosanoate

Traditional Name

ethyl docosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C24H48O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h3-23H2,1-2H3

InChI Key

JIZCYLOUIAIZHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010476 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.86	ALOGPS
logP	9.43	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	114.21 m³·mol⁻¹	ChemAxon
Polarizability	51.37 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
DeepCCS	[M+H]+	197.312	30932474
DeepCCS	[M-H]-	194.096	30932474
DeepCCS	[M-2H]-	229.325	30932474
DeepCCS	[M+Na]+	205.615	30932474
AllCCS	[M+H]+	211.3	32859911
AllCCS	[M+H-H2O]+	209.1	32859911
AllCCS	[M+NH4]+	213.4	32859911
AllCCS	[M+Na]+	214.0	32859911
AllCCS	[M-H]-	200.5	32859911
AllCCS	[M+Na-2H]-	203.0	32859911
AllCCS	[M+HCOO]-	205.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl docosanoate	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC	2922.8	Standard polar	33892256
Ethyl docosanoate	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC	2578.2	Standard non polar	33892256
Ethyl docosanoate	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC	2615.3	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 - Ethyl docosanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-00y1-4962000000-6a64954816a1975ab2d3	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl docosanoate 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 - Ethyl docosanoate 10V, Positive-QTOF	splash10-014i-1009000000-65be52103290d25c38c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl docosanoate 20V, Positive-QTOF	splash10-0avi-8069000000-25b2ac4372e33388554c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl docosanoate 40V, Positive-QTOF	splash10-0a4l-9000000000-9629ee6fb097c468a881	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl docosanoate 10V, Negative-QTOF	splash10-00di-0009000000-cecbb285292d9b090cec	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl docosanoate 20V, Negative-QTOF	splash10-00di-1009000000-53d8a8b0c64775b039e7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl docosanoate 40V, Negative-QTOF	splash10-006x-9012000000-3fab153b6b4897be0b5e	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00030151

Chemspider ID

20841

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Ethyl docosanoate (HMDB0252042)

MOL for HMDB0252042 (Ethyl docosanoate)

3D MOL for HMDB0252042 (Ethyl docosanoate)

3D SDF for HMDB0252042 (Ethyl docosanoate)

3D-SDF for HMDB0252042 (Ethyl docosanoate)

PDB for HMDB0252042 (Ethyl docosanoate)

3D PDB for HMDB0252042 (Ethyl docosanoate)

SMILES for HMDB0252042 (Ethyl docosanoate)

INCHI for HMDB0252042 (Ethyl docosanoate)

Structure for HMDB0252042 (Ethyl docosanoate)

3D Structure for HMDB0252042 (Ethyl docosanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra