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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:50:12 UTC

Update Date

2021-09-26 23:03:29 UTC

HMDB ID

HMDB0251476

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Diarachidonyl diglyceride

Description

Diarachidonyl diglyceride belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Based on a literature review very few articles have been published on Diarachidonyl diglyceride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diarachidonyl diglyceride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diarachidonyl diglyceride 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

  Mrv1652309112110502D          

 48 47  0  0  0  0            999 V2000
   -3.1006    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   10.9974    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  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  2  0  0  0  0
 20 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
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END

HMDB0251476
     RDKit          3D
Diarachidonyl diglyceride
116115  0  0  0  0  0  0  0  0999 V2000
   18.3967    1.4349   -3.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6712    0.7457   -1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    1.0760   -2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806    0.4335   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5044   -1.0278   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7708   -1.7624    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9808   -1.4495    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4739   -0.1947    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9498   -0.1728    1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2719   -1.2012    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7695   -1.1773    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3150    0.1211    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    0.9854    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195    0.8603   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    0.9223   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    1.0649    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    1.1407    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    0.0158    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -0.0096    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -0.1768    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    0.5466   -0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -1.1053    0.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.4339   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -0.4378   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    0.8153   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    0.6244   -2.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -0.1608    0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -0.6272    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -1.2783    0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -0.3336    2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    0.6744    2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    0.4969    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    0.3527    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6104   -0.6610   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2650   -1.8763   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6534   -1.9868   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0840   -1.0507   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4873   -1.1762   -2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0917   -2.3916   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0665   -2.7529   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1374   -2.2386   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4976   -0.8877    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0467    0.3040    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7217    1.5387    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0523    1.3334    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0605    0.8588    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2846    1.8857   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7791    3.1466   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2889    0.8002   -3.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9208    2.4385   -3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4726    1.5689   -2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8946   -0.3243   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1113    1.1388   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    2.1676   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8112    0.7735   -3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7461    0.8688    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3473    0.7348   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6052   -1.3315   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2080   -1.4398   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394   -2.9311    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5737   -2.3368    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6996   -0.0273    2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7717    0.6791    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4226    0.7082    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7936   -2.0767    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -1.3276   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682   -2.0259    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6151    0.3428    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3547    1.9334    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4732   -0.0609   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    1.7420   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    0.8465   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360    1.1393    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    2.1051    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.0381   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    0.0261    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -0.9769    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -0.7962    2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    0.9725    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -1.6058   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -2.4347   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.0163   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    1.5781   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    1.2975   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -0.0526   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -1.3092    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -0.0459    3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    1.7312    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799    0.7764    3.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112    1.4551    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8782   -0.2730    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917    1.1840   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999   -0.6219   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3670   -1.9075    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6988   -2.8005   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2921   -2.8247   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4800   -0.2116   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3239   -1.3404   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0013   -0.2353   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4746   -3.3165   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0961   -3.9853   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0526   -2.7781    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1257   -2.8222   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4449   -0.8717    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0841    0.5153   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0445    2.0928    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8245    2.2657   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9756    0.6301    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4143    2.3183    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0655    0.7300    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8658   -0.0964   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0780    1.4268   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3521    1.9871   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0941    2.9603    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0508    3.9842   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7274    3.4403   -0.9485 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
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 46 47  1  0
 47 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
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 39100  1  0
 40101  1  0
 41102  1  0
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 46110  1  0
 46111  1  0
 47112  1  0
 47113  1  0
 48114  1  0
 48115  1  0
 48116  1  0
M  END

  Mrv1652309112110502D          

 48 47  0  0  0  0            999 V2000
   -3.1006    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9572    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    5.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1901    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190    6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335    7.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    7.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0480    8.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7624    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   10.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4769   10.9974    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  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  2  0  0  0  0
 20 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
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  4  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251476

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44H,3-10,15-16,21-22,27-28,33-40H2,1-2H3

> <INCHI_KEY>
FVXRWZPVZULNCQ-UHFFFAOYSA-N

> <FORMULA>
C43H68O5

> <MOLECULAR_WEIGHT>
665.012

> <EXACT_MASS>
664.50667529

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.50040083953823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-3-(icosa-5,8,11,14-tetraenoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate

> <ALOGPS_LOGP>
8.67

> <JCHEM_LOGP>
12.664269848666665

> <ALOGPS_LOGS>
-7.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784009024981

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477274452473

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
213.4397

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-3-(icosa-5,8,11,14-tetraenoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251476
     RDKit          3D
Diarachidonyl diglyceride
116115  0  0  0  0  0  0  0  0999 V2000
   18.3967    1.4349   -3.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6712    0.7457   -1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    1.0760   -2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806    0.4335   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5044   -1.0278   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7708   -1.7624    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9808   -1.4495    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4739   -0.1947    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9498   -0.1728    1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2719   -1.2012    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7695   -1.1773    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3150    0.1211    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    0.9854    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195    0.8603   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    0.9223   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    1.0649    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    1.1407    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    0.0158    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -0.0096    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -0.1768    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    0.5466   -0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -1.1053    0.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.4339   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -0.4378   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    0.8153   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    0.6244   -2.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -0.1608    0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -0.6272    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -1.2783    0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -0.3336    2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    0.6744    2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    0.4969    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    0.3527    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6104   -0.6610   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2650   -1.8763   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6534   -1.9868   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0840   -1.0507   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4873   -1.1762   -2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0917   -2.3916   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0665   -2.7529   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1374   -2.2386   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4976   -0.8877    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0467    0.3040    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7217    1.5387    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0523    1.3334    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0605    0.8588    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2846    1.8857   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7791    3.1466   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2889    0.8002   -3.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9208    2.4385   -3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4726    1.5689   -2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8946   -0.3243   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1113    1.1388   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    2.1676   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8112    0.7735   -3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7461    0.8688    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3473    0.7348   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6052   -1.3315   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2080   -1.4398   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394   -2.9311    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5737   -2.3368    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6996   -0.0273    2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7717    0.6791    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4226    0.7082    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7936   -2.0767    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -1.3276   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682   -2.0259    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6151    0.3428    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3547    1.9334    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4732   -0.0609   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    1.7420   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    0.8465   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360    1.1393    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    2.1051    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.0381   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    0.0261    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -0.9769    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -0.7962    2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    0.9725    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -1.6058   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -2.4347   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.0163   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    1.5781   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    1.2975   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -0.0526   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -1.3092    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -0.0459    3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    1.7312    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799    0.7764    3.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112    1.4551    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8782   -0.2730    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917    1.1840   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999   -0.6219   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3670   -1.9075    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6988   -2.8005   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2921   -2.8247   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4800   -0.2116   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3239   -1.3404   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0013   -0.2353   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4746   -3.3165   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0961   -3.9853   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0526   -2.7781    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1257   -2.8222   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4449   -0.8717    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0841    0.5153   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0445    2.0928    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8245    2.2657   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9756    0.6301    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4143    2.3183    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0655    0.7300    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8658   -0.0964   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0780    1.4268   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3521    1.9871   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0941    2.9603    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0508    3.9842   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7274    3.4403   -0.9485 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  3
 34 35  1  0
 35 36  1  0
 36 37  2  3
 37 38  1  0
 38 39  1  0
 39 40  2  3
 40 41  1  0
 41 42  1  0
 42 43  2  3
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 16 73  1  0
 17 74  1  0
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 18 76  1  0
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 23 80  1  0
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 33 92  1  0
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 35 94  1  0
 35 95  1  0
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 37 97  1  0
 38 98  1  0
 38 99  1  0
 39100  1  0
 40101  1  0
 41102  1  0
 41103  1  0
 42104  1  0
 43105  1  0
 44106  1  0
 44107  1  0
 45108  1  0
 45109  1  0
 46110  1  0
 46111  1  0
 47112  1  0
 47113  1  0
 48114  1  0
 48115  1  0
 48116  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -5.788  16.678   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.454  15.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.454  14.368   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.120  13.598   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.120  12.058   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.787  11.288   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.787   9.748   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.453   8.978   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.881   9.748   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.214   8.978   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.548   9.748   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.882   8.978   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.882   7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.215   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.549   7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.883   6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.216   7.438   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.217   6.668   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.217   5.128   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      15.551   7.438   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      16.885   6.668   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.218   7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.218   8.978   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      19.552   9.748   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      19.552   6.668   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      20.886   7.438   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.886   8.978   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      22.219   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.553   7.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.887   6.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.220   7.438   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      27.554   6.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      28.888   7.438   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.888   8.978   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      30.222   9.748   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.222  11.288   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      31.555  12.058   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.889  11.288   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.223  12.058   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      34.223  13.598   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      35.556  14.368   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      35.556  15.908   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      36.890  16.678   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      36.890  18.218   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      38.224  18.988   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      38.224  20.528   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   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

COMPND    HMDB0251476
HETATM    1  C1  UNL     1      18.397   1.435  -3.058  1.00  0.00           C  
HETATM    2  C2  UNL     1      17.671   0.746  -1.903  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.218   1.076  -2.041  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.381   0.433  -0.910  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.504  -1.028  -0.924  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.771  -1.762   0.088  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.981  -1.450   1.055  1.00  0.00           C  
HETATM    8  C8  UNL     1      13.474  -0.195   1.554  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.950  -0.173   1.505  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.272  -1.201   1.059  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.770  -1.177   1.013  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.315   0.121   1.526  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.612   0.985   0.877  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.119   0.860  -0.494  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.622   0.922  -0.468  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.998   1.065   0.666  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.497   1.141   0.826  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.087   0.016   1.708  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.645  -0.010   2.016  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.798  -0.177   0.797  1.00  0.00           C  
HETATM   21  O1  UNL     1       1.993   0.547  -0.192  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.817  -1.105   0.748  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.083  -1.434  -0.199  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.186  -0.438  -0.405  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.836   0.815  -1.110  1.00  0.00           C  
HETATM   26  O3  UNL     1      -0.136   0.624  -2.307  1.00  0.00           O  
HETATM   27  O4  UNL     1      -1.872  -0.161   0.791  1.00  0.00           O  
HETATM   28  C24 UNL     1      -3.193  -0.627   0.991  1.00  0.00           C  
HETATM   29  O5  UNL     1      -3.661  -1.278   0.035  1.00  0.00           O  
HETATM   30  C25 UNL     1      -3.894  -0.334   2.251  1.00  0.00           C  
HETATM   31  C26 UNL     1      -4.955   0.674   2.259  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.199   0.497   1.496  1.00  0.00           C  
HETATM   33  C28 UNL     1      -6.156   0.353   0.047  1.00  0.00           C  
HETATM   34  C29 UNL     1      -6.610  -0.661  -0.677  1.00  0.00           C  
HETATM   35  C30 UNL     1      -7.265  -1.876  -0.141  1.00  0.00           C  
HETATM   36  C31 UNL     1      -8.653  -1.987  -0.689  1.00  0.00           C  
HETATM   37  C32 UNL     1      -9.084  -1.051  -1.507  1.00  0.00           C  
HETATM   38  C33 UNL     1     -10.487  -1.176  -2.054  1.00  0.00           C  
HETATM   39  C34 UNL     1     -11.092  -2.392  -1.541  1.00  0.00           C  
HETATM   40  C35 UNL     1     -12.067  -2.753  -0.813  1.00  0.00           C  
HETATM   41  C36 UNL     1     -13.137  -2.239  -0.060  1.00  0.00           C  
HETATM   42  C37 UNL     1     -13.498  -0.888   0.236  1.00  0.00           C  
HETATM   43  C38 UNL     1     -13.047   0.304   0.035  1.00  0.00           C  
HETATM   44  C39 UNL     1     -13.722   1.539   0.497  1.00  0.00           C  
HETATM   45  C40 UNL     1     -15.052   1.333   1.094  1.00  0.00           C  
HETATM   46  C41 UNL     1     -16.061   0.859   0.103  1.00  0.00           C  
HETATM   47  C42 UNL     1     -16.285   1.886  -1.025  1.00  0.00           C  
HETATM   48  C43 UNL     1     -16.779   3.147  -0.408  1.00  0.00           C  
HETATM   49  H1  UNL     1      18.289   0.800  -3.949  1.00  0.00           H  
HETATM   50  H2  UNL     1      17.921   2.438  -3.156  1.00  0.00           H  
HETATM   51  H3  UNL     1      19.473   1.569  -2.827  1.00  0.00           H  
HETATM   52  H4  UNL     1      17.895  -0.324  -1.966  1.00  0.00           H  
HETATM   53  H5  UNL     1      18.111   1.139  -0.970  1.00  0.00           H  
HETATM   54  H6  UNL     1      16.079   2.168  -1.934  1.00  0.00           H  
HETATM   55  H7  UNL     1      15.811   0.774  -3.015  1.00  0.00           H  
HETATM   56  H8  UNL     1      15.746   0.869   0.021  1.00  0.00           H  
HETATM   57  H9  UNL     1      14.347   0.735  -1.156  1.00  0.00           H  
HETATM   58  H10 UNL     1      16.605  -1.331  -0.772  1.00  0.00           H  
HETATM   59  H11 UNL     1      15.208  -1.440  -1.947  1.00  0.00           H  
HETATM   60  H12 UNL     1      14.939  -2.931   0.005  1.00  0.00           H  
HETATM   61  H13 UNL     1      13.574  -2.337   1.675  1.00  0.00           H  
HETATM   62  H14 UNL     1      13.700  -0.027   2.649  1.00  0.00           H  
HETATM   63  H15 UNL     1      13.772   0.679   0.995  1.00  0.00           H  
HETATM   64  H16 UNL     1      11.423   0.708   1.838  1.00  0.00           H  
HETATM   65  H17 UNL     1      11.794  -2.077   0.720  1.00  0.00           H  
HETATM   66  H18 UNL     1       9.431  -1.328  -0.020  1.00  0.00           H  
HETATM   67  H19 UNL     1       9.368  -2.026   1.644  1.00  0.00           H  
HETATM   68  H20 UNL     1       9.615   0.343   2.584  1.00  0.00           H  
HETATM   69  H21 UNL     1       8.355   1.933   1.404  1.00  0.00           H  
HETATM   70  H22 UNL     1       8.473  -0.061  -0.970  1.00  0.00           H  
HETATM   71  H23 UNL     1       8.510   1.742  -1.099  1.00  0.00           H  
HETATM   72  H24 UNL     1       6.094   0.846  -1.395  1.00  0.00           H  
HETATM   73  H25 UNL     1       6.536   1.139   1.625  1.00  0.00           H  
HETATM   74  H26 UNL     1       4.226   2.105   1.302  1.00  0.00           H  
HETATM   75  H27 UNL     1       4.120   1.038  -0.210  1.00  0.00           H  
HETATM   76  H28 UNL     1       4.643   0.026   2.686  1.00  0.00           H  
HETATM   77  H29 UNL     1       4.392  -0.977   1.229  1.00  0.00           H  
HETATM   78  H30 UNL     1       2.365  -0.796   2.765  1.00  0.00           H  
HETATM   79  H31 UNL     1       2.309   0.973   2.476  1.00  0.00           H  
HETATM   80  H32 UNL     1       0.449  -1.606  -1.213  1.00  0.00           H  
HETATM   81  H33 UNL     1      -0.589  -2.435  -0.012  1.00  0.00           H  
HETATM   82  H34 UNL     1      -1.910  -1.016  -1.105  1.00  0.00           H  
HETATM   83  H35 UNL     1      -0.367   1.578  -0.470  1.00  0.00           H  
HETATM   84  H36 UNL     1      -1.846   1.298  -1.366  1.00  0.00           H  
HETATM   85  H37 UNL     1      -0.609  -0.053  -2.816  1.00  0.00           H  
HETATM   86  H38 UNL     1      -4.353  -1.309   2.580  1.00  0.00           H  
HETATM   87  H39 UNL     1      -3.154  -0.046   3.063  1.00  0.00           H  
HETATM   88  H40 UNL     1      -4.530   1.731   2.065  1.00  0.00           H  
HETATM   89  H41 UNL     1      -5.280   0.776   3.357  1.00  0.00           H  
HETATM   90  H42 UNL     1      -6.811   1.455   1.683  1.00  0.00           H  
HETATM   91  H43 UNL     1      -6.878  -0.273   1.968  1.00  0.00           H  
HETATM   92  H44 UNL     1      -5.692   1.184  -0.516  1.00  0.00           H  
HETATM   93  H45 UNL     1      -6.500  -0.622  -1.779  1.00  0.00           H  
HETATM   94  H46 UNL     1      -7.367  -1.908   0.949  1.00  0.00           H  
HETATM   95  H47 UNL     1      -6.699  -2.801  -0.427  1.00  0.00           H  
HETATM   96  H48 UNL     1      -9.292  -2.825  -0.408  1.00  0.00           H  
HETATM   97  H49 UNL     1      -8.480  -0.212  -1.796  1.00  0.00           H  
HETATM   98  H50 UNL     1     -10.324  -1.340  -3.216  1.00  0.00           H  
HETATM   99  H51 UNL     1     -11.001  -0.235  -1.997  1.00  0.00           H  
HETATM  100  H52 UNL     1     -10.475  -3.316  -1.942  1.00  0.00           H  
HETATM  101  H53 UNL     1     -12.096  -3.985  -0.735  1.00  0.00           H  
HETATM  102  H54 UNL     1     -13.053  -2.778   1.003  1.00  0.00           H  
HETATM  103  H55 UNL     1     -14.126  -2.822  -0.375  1.00  0.00           H  
HETATM  104  H56 UNL     1     -14.445  -0.872   0.908  1.00  0.00           H  
HETATM  105  H57 UNL     1     -12.084   0.515  -0.477  1.00  0.00           H  
HETATM  106  H58 UNL     1     -13.045   2.093   1.224  1.00  0.00           H  
HETATM  107  H59 UNL     1     -13.825   2.266  -0.347  1.00  0.00           H  
HETATM  108  H60 UNL     1     -14.976   0.630   1.968  1.00  0.00           H  
HETATM  109  H61 UNL     1     -15.414   2.318   1.559  1.00  0.00           H  
HETATM  110  H62 UNL     1     -17.066   0.730   0.615  1.00  0.00           H  
HETATM  111  H63 UNL     1     -15.866  -0.096  -0.380  1.00  0.00           H  
HETATM  112  H64 UNL     1     -17.078   1.427  -1.684  1.00  0.00           H  
HETATM  113  H65 UNL     1     -15.352   1.987  -1.584  1.00  0.00           H  
HETATM  114  H66 UNL     1     -17.094   2.960   0.628  1.00  0.00           H  
HETATM  115  H67 UNL     1     -16.051   3.984  -0.476  1.00  0.00           H  
HETATM  116  H68 UNL     1     -17.727   3.440  -0.949  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7    7   60
CONECT    7    8   61
CONECT    8    9   62   63
CONECT    9   10   10   64
CONECT   10   11   65
CONECT   11   12   66   67
CONECT   12   13   13   68
CONECT   13   14   69
CONECT   14   15   70   71
CONECT   15   16   16   72
CONECT   16   17   73
CONECT   17   18   74   75
CONECT   18   19   76   77
CONECT   19   20   78   79
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   80   81
CONECT   24   25   27   82
CONECT   25   26   83   84
CONECT   26   85
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   86   87
CONECT   31   32   88   89
CONECT   32   33   90   91
CONECT   33   34   34   92
CONECT   34   35   93
CONECT   35   36   94   95
CONECT   36   37   37   96
CONECT   37   38   97
CONECT   38   39   98   99
CONECT   39   40   40  100
CONECT   40   41  101
CONECT   41   42  102  103
CONECT   42   43   43  104
CONECT   43   44  105
CONECT   44   45  106  107
CONECT   45   46  108  109
CONECT   46   47  110  111
CONECT   47   48  112  113
CONECT   48  114  115  116
END

HMDB0251476
     RDKit          3D
Diarachidonyl diglyceride
116115  0  0  0  0  0  0  0  0999 V2000
   18.3967    1.4349   -3.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6712    0.7457   -1.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2181    1.0760   -2.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3806    0.4335   -0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5044   -1.0278   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7708   -1.7624    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9808   -1.4495    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4739   -0.1947    1.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9498   -0.1728    1.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2719   -1.2012    1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7695   -1.1773    1.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3150    0.1211    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6117    0.9854    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195    0.8603   -0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6217    0.9223   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982    1.0649    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969    1.1407    0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0868    0.0158    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449   -0.0096    2.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -0.1768    0.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    0.5466   -0.1923 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8174   -1.1053    0.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829   -1.4339   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1855   -0.4378   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8358    0.8153   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1358    0.6244   -2.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -0.1608    0.7908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932   -0.6272    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -1.2783    0.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -0.3336    2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    0.6744    2.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1993    0.4969    1.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1563    0.3527    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6104   -0.6610   -0.6768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2650   -1.8763   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6534   -1.9868   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0840   -1.0507   -1.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4873   -1.1762   -2.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0917   -2.3916   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0665   -2.7529   -0.8129 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1374   -2.2386   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4976   -0.8877    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0467    0.3040    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7217    1.5387    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0523    1.3334    1.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0605    0.8588    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2846    1.8857   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7791    3.1466   -0.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2889    0.8002   -3.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9208    2.4385   -3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4726    1.5689   -2.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8946   -0.3243   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1113    1.1388   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    2.1676   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8112    0.7735   -3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7461    0.8688    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3473    0.7348   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6052   -1.3315   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2080   -1.4398   -1.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394   -2.9311    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5737   -2.3368    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6996   -0.0273    2.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7717    0.6791    0.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4226    0.7082    1.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7936   -2.0767    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -1.3276   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682   -2.0259    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6151    0.3428    2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3547    1.9334    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4732   -0.0609   -0.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5104    1.7420   -1.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0942    0.8465   -1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5360    1.1393    1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2256    2.1051    1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.0381   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    0.0261    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921   -0.9769    1.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654   -0.7962    2.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086    0.9725    2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4487   -1.6058   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5888   -2.4347   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.0163   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672    1.5781   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8463    1.2975   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -0.0526   -2.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3533   -1.3092    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -0.0459    3.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300    1.7312    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799    0.7764    3.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112    1.4551    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8782   -0.2730    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6917    1.1840   -0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4999   -0.6219   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3670   -1.9075    0.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6988   -2.8005   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2921   -2.8247   -0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4800   -0.2116   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3239   -1.3404   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0013   -0.2353   -1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4746   -3.3165   -1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0961   -3.9853   -0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0526   -2.7781    1.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1257   -2.8222   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4449   -0.8717    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0841    0.5153   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0445    2.0928    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8245    2.2657   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9756    0.6301    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4143    2.3183    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0655    0.7300    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8658   -0.0964   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0780    1.4268   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3521    1.9871   -1.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0941    2.9603    0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0508    3.9842   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7274    3.4403   -0.9485 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
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 32 33  1  0
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 46110  1  0
 46111  1  0
 47112  1  0
 47113  1  0
 48114  1  0
 48115  1  0
 48116  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Hydroxy-3-(icosa-5,8,11,14-tetraenoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoic acid	HMDB

Chemical Formula

C₄₃H₆₈O₅

Average Molecular Weight

665.012

Monoisotopic Molecular Weight

664.50667529

IUPAC Name

1-hydroxy-3-(icosa-5,8,11,14-tetraenoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate

Traditional Name

1-hydroxy-3-(icosa-5,8,11,14-tetraenoyloxy)propan-2-yl icosa-5,8,11,14-tetraenoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

InChI Identifier

InChI=1S/C43H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,23-26,29-32,41,44H,3-10,15-16,21-22,27-28,33-40H2,1-2H3

InChI Key

FVXRWZPVZULNCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	8.67	ALOGPS
logP	12.66	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	213.44 m³·mol⁻¹	ChemAxon
Polarizability	81.5 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
DeepCCS	[M+H]+	261.358	30932474
DeepCCS	[M-H]-	259.001	30932474
DeepCCS	[M-2H]-	291.885	30932474
DeepCCS	[M+Na]+	267.452	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Diarachidonyl diglyceride	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	5260.6	Standard polar	33892256
Diarachidonyl diglyceride	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	4282.0	Standard non polar	33892256
Diarachidonyl diglyceride	CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	4822.9	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 - Diarachidonyl diglyceride GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Diarachidonyl diglyceride GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Diarachidonyl diglyceride 10V, Positive-QTOF	splash10-000i-0000009000-b2e0515299b50695a3ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarachidonyl diglyceride 20V, Positive-QTOF	splash10-000i-0000009000-b2e0515299b50695a3ae	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarachidonyl diglyceride 40V, Positive-QTOF	splash10-001i-0009001000-94d30773d23d1d6beb8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarachidonyl diglyceride 10V, Positive-QTOF	splash10-001i-0000009000-19764e10c451fc22ee44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarachidonyl diglyceride 20V, Positive-QTOF	splash10-03dj-0008009000-cf794dff2bfd5d2e0bb0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Diarachidonyl diglyceride 40V, Positive-QTOF	splash10-03e9-0008009000-0d4f260a63ae275f92c2	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

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

3035054

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 Diarachidonyl diglyceride (HMDB0251476)

MOL for HMDB0251476 (Diarachidonyl diglyceride)

3D MOL for HMDB0251476 (Diarachidonyl diglyceride)

3D SDF for HMDB0251476 (Diarachidonyl diglyceride)

3D-SDF for HMDB0251476 (Diarachidonyl diglyceride)

PDB for HMDB0251476 (Diarachidonyl diglyceride)

3D PDB for HMDB0251476 (Diarachidonyl diglyceride)

SMILES for HMDB0251476 (Diarachidonyl diglyceride)

INCHI for HMDB0251476 (Diarachidonyl diglyceride)

Structure for HMDB0251476 (Diarachidonyl diglyceride)

3D Structure for HMDB0251476 (Diarachidonyl diglyceride)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra