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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (132)transporters (1) Show 133 proteins XML

enzymes (132)transporters (1) Show 133 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-12 01:15:37 UTC

Update Date

2023-07-07 20:53:57 UTC

HMDB ID

HMDB0007165

Secondary Accession Numbers

HMDB07165

Metabolite Identification

Common Name

DG(18:0/20:0)

Description

DG(18:0/20:0/0:0) is a diglyceride, or a diacylglycerol (DAG). It is a glyceride consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Diacylglycerols can have many different combinations of fatty acids attached at both the C-1 and C-2 positions. DG(18:0/20:0/0:0), in particular, consists of one chain of stearic acid at the C-1 position and one chain of arachidic acid at the C-2 position. The stearic acid moiety is derived from animal fats, coco butter and sesame oil, while the arachidic acid moiety is derived from peanut oil. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Dacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections. Synthesis of diacylglycerol begins with glycerol-3-phosphate, which is derived primarily from dihydroxyacetone phosphate, a product of glycolysis (usually in the cytoplasm of liver or adipose tissue cells). Glycerol-3-phosphate is first acylated with acyl-coenzyme A (acyl-CoA) to form lysophosphatidic acid, which is then acylated with another molecule of acyl-CoA to yield phosphatidic acid. Phosphatidic acid is then de-phosphorylated to form diacylglycerol.Diacylglycerols are precursors to triacylglycerols (triglyceride), which are formed by the addition of a third fatty acid to the diacylglycerol under the catalysis of diglyceride acyltransferase. Since diacylglycerols are synthesized via phosphatidic acid, they will usually contain a saturated fatty acid at the C-1 position on the glycerol moiety and an unsaturated fatty acid at the C-2 position.

Structure

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


  Mrv1652303302019492D          

 47 46  0  0  1  0            999 V2000
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0019    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2874    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5729    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8585    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1440    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4295    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7150    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0006    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8559    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  2  0  0  0  0
 45 38  1  0  0  0  0
 45 40  1  0  0  0  0
 39 46  1  6  0  0  0
 46 41  1  0  0  0  0
 39 47  1  6  0  0  0
M  END

HMDB0007165
     RDKit          3D
DG(18:0/20:0/0:0)
126125  0  0  0  0  0  0  0  0999 V2000
   -8.1034    3.3998    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9925    3.0608   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5413    2.9042   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    2.5866   -1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0008    1.2708   -2.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568    1.0650   -3.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2655   -0.1506   -4.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6913   -0.4625   -4.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3382   -0.9347   -3.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7677   -2.3314   -2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3986   -2.9558   -1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2908   -2.4517   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0253   -2.5467    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7909   -1.9078   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122   -2.1828    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -1.6196    2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -2.0006    3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424   -1.4311    4.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794    0.0573    4.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.6104    3.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945    1.8101    3.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -0.1921    3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    0.1833    3.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0370    0.1168    4.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -1.1683    5.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -0.5536    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -0.2238    1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    0.9844    1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    1.9985    1.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.1020    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    2.5178    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    2.9528    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    2.4820   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    1.0224   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    0.3981    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380   -1.1175    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -1.7249    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534   -1.2685    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2496   -1.4103    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -0.7990   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -1.1650   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8700   -0.5705   -2.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8289    0.9384   -2.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8450    1.5557   -1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    1.2270   -2.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    1.9671   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4256    2.5015    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8498    4.2196    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1321    3.8218    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5118    2.0726   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4413    3.8784   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436    2.0745    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9995    3.8573   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    2.3858   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002    3.4166   -2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0700    1.4362   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275    0.4089   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397    1.0921   -4.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981    1.9780   -4.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209   -1.0861   -4.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513   -0.1783   -5.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8773   -1.2406   -5.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3079    0.4313   -4.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4367   -1.1231   -3.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3228   -0.3294   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6786   -2.3149   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0103   -2.9700   -3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9713   -4.0340   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5111   -3.1610   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1033   -3.0127    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6692   -1.3746   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8531   -3.6640    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2391   -2.1548    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949   -2.1702   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9575   -0.7849    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194   -1.7806    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693   -3.2967    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916   -0.5013    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7266   -1.9418    2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711   -3.1243    3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -1.6256    2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -1.8149    5.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991   -1.8458    4.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068    0.4086    5.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    0.4148    3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    1.2776    3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    0.7550    5.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013    0.5396    4.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -1.5644    4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624   -1.6516    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -0.3234    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    0.8227    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.3406    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    3.0809    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    2.9739    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    2.5725    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    4.1005    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    2.9112   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    2.9489   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    0.4663   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560    0.9476   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    0.8746    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039    0.6578    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201   -1.2676   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -1.4723    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -1.4239    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -2.8475    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765   -0.1644    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261   -1.7219    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022   -1.0821    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982   -2.5296    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785   -1.0770   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113    0.3172   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6776   -2.2857   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4304   -0.9357   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0592   -0.9107   -3.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8200   -0.9101   -3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0986    1.2595   -3.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8473    1.3691   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7559    2.6735   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6022    1.3866   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6245    1.6475   -3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5104    0.1475   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0049    2.4386   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4246    1.2623   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5117    2.7832   -0.7067 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
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 18 19  1  0
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 46126  1  0
M  END


  Mrv1652303302019492D          

 47 46  0  0  1  0            999 V2000
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0019    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2874    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5729    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8585    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1440    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4295    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7150    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0006    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2861    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5716    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8572    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1427    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4282    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7137    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8559    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8559    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269    7.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 39 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 37  1  0  0  0  0
 43 40  2  0  0  0  0
 44 41  2  0  0  0  0
 45 38  1  0  0  0  0
 45 40  1  0  0  0  0
 39 46  1  6  0  0  0
 46 41  1  0  0  0  0
 39 47  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0007165

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1

> <INCHI_KEY>
JPKVDETWOQEHQO-KDXMTYKHSA-N

> <FORMULA>
C41H80O5

> <MOLECULAR_WEIGHT>
653.0709

> <EXACT_MASS>
652.60057567

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
87.59163247904658

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl icosanoate

> <ALOGPS_LOGP>
10.51

> <JCHEM_LOGP>
14.670505771999999

> <ALOGPS_LOGS>
-7.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83

> <JCHEM_REFRACTIVITY>
195.3049

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0007165
     RDKit          3D
DG(18:0/20:0/0:0)
126125  0  0  0  0  0  0  0  0999 V2000
   -8.1034    3.3998    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9925    3.0608   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5413    2.9042   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    2.5866   -1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0008    1.2708   -2.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568    1.0650   -3.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2655   -0.1506   -4.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6913   -0.4625   -4.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3382   -0.9347   -3.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7677   -2.3314   -2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3986   -2.9558   -1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2908   -2.4517   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0253   -2.5467    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7909   -1.9078   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122   -2.1828    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -1.6196    2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -2.0006    3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424   -1.4311    4.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794    0.0573    4.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.6104    3.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945    1.8101    3.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -0.1921    3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    0.1833    3.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0370    0.1168    4.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -1.1683    5.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -0.5536    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -0.2238    1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    0.9844    1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    1.9985    1.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.1020    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    2.5178    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    2.9528    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    2.4820   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    1.0224   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    0.3981    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380   -1.1175    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -1.7249    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534   -1.2685    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2496   -1.4103    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -0.7990   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -1.1650   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8700   -0.5705   -2.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8289    0.9384   -2.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8450    1.5557   -1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    1.2270   -2.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    1.9671   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4256    2.5015    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8498    4.2196    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1321    3.8218    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5118    2.0726   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4413    3.8784   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436    2.0745    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9995    3.8573   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    2.3858   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002    3.4166   -2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0700    1.4362   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275    0.4089   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397    1.0921   -4.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981    1.9780   -4.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209   -1.0861   -4.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513   -0.1783   -5.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8773   -1.2406   -5.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3079    0.4313   -4.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4367   -1.1231   -3.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3228   -0.3294   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6786   -2.3149   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0103   -2.9700   -3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9713   -4.0340   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5111   -3.1610   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1033   -3.0127    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6692   -1.3746   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8531   -3.6640    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2391   -2.1548    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949   -2.1702   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9575   -0.7849    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194   -1.7806    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693   -3.2967    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916   -0.5013    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7266   -1.9418    2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711   -3.1243    3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -1.6256    2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -1.8149    5.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991   -1.8458    4.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068    0.4086    5.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    0.4148    3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    1.2776    3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    0.7550    5.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013    0.5396    4.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -1.5644    4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624   -1.6516    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -0.3234    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    0.8227    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.3406    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    3.0809    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    2.9739    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    2.5725    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    4.1005    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    2.9112   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    2.9489   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    0.4663   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560    0.9476   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    0.8746    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039    0.6578    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201   -1.2676   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -1.4723    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -1.4239    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -2.8475    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765   -0.1644    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261   -1.7219    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022   -1.0821    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982   -2.5296    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785   -1.0770   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113    0.3172   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6776   -2.2857   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4304   -0.9357   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0592   -0.9107   -3.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8200   -0.9101   -3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0986    1.2595   -3.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8473    1.3691   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7559    2.6735   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6022    1.3866   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6245    1.6475   -3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5104    0.1475   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0049    2.4386   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4246    1.2623   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5117    2.7832   -0.7067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      18.123  12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      72.804  12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      71.470  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      70.136  12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      68.803  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      67.469  12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      66.135  12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      64.801  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      63.468  12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      62.134  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      60.800  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.793  12.773   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      59.467  12.773   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      58.133  12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.461  12.773   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      56.799  12.773   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      55.466  12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      54.132  12.773   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      52.798  12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      51.465  12.773   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      46.130  14.313   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      47.464  12.003   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      46.130  12.773   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      50.131  12.003   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      44.796  15.083   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      50.131  10.463   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      43.463  14.313   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      48.797  12.773   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      44.796  12.003   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      47.464  13.543   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   21                                                       
CONECT   19   17   20                                                       
CONECT   20   19   22                                                       
CONECT   21   18   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   40                                                       
CONECT   36   34   41                                                       
CONECT   37   39   42                                                       
CONECT   38   39   45                                                       
CONECT   39   37   38   46   47                                             
CONECT   40   35   43   45                                                  
CONECT   41   36   44   46                                                  
CONECT   42   37                                                            
CONECT   43   40                                                            
CONECT   44   41                                                            
CONECT   45   38   40                                                       
CONECT   46   39   41                                                       
CONECT   47   39                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

COMPND    HMDB0007165
HETATM    1  C1  UNL     1      -8.103   3.400   1.331  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.993   3.061  -0.141  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.541   2.904  -0.525  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.329   2.587  -1.959  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.001   1.271  -2.396  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.757   1.065  -3.837  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.266  -0.151  -4.488  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.691  -0.463  -4.457  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.338  -0.935  -3.212  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.768  -2.331  -2.879  1.00  0.00           C  
HETATM   11  C11 UNL     1      -9.399  -2.956  -1.713  1.00  0.00           C  
HETATM   12  C12 UNL     1      -9.291  -2.452  -0.341  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.025  -2.547   0.410  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.791  -1.908  -0.041  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.612  -2.183   0.911  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.812  -1.620   2.276  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.583  -2.001   3.120  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.742  -1.431   4.494  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.779   0.057   4.475  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.486   0.610   3.964  1.00  0.00           C  
HETATM   21  O1  UNL     1      -3.394   1.810   3.616  1.00  0.00           O  
HETATM   22  O2  UNL     1      -2.370  -0.192   3.874  1.00  0.00           O  
HETATM   23  C21 UNL     1      -1.104   0.183   3.438  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.037   0.117   4.511  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.105  -1.168   5.019  1.00  0.00           O  
HETATM   26  C23 UNL     1      -0.650  -0.554   2.199  1.00  0.00           C  
HETATM   27  O4  UNL     1       0.658  -0.224   1.848  1.00  0.00           O  
HETATM   28  C24 UNL     1       1.195   0.984   1.540  1.00  0.00           C  
HETATM   29  O5  UNL     1       0.493   1.998   1.548  1.00  0.00           O  
HETATM   30  C25 UNL     1       2.660   1.102   1.187  1.00  0.00           C  
HETATM   31  C26 UNL     1       2.964   2.518   0.915  1.00  0.00           C  
HETATM   32  C27 UNL     1       4.320   2.953   0.583  1.00  0.00           C  
HETATM   33  C28 UNL     1       4.925   2.482  -0.668  1.00  0.00           C  
HETATM   34  C29 UNL     1       5.099   1.022  -0.828  1.00  0.00           C  
HETATM   35  C30 UNL     1       5.910   0.398   0.269  1.00  0.00           C  
HETATM   36  C31 UNL     1       6.038  -1.117   0.063  1.00  0.00           C  
HETATM   37  C32 UNL     1       6.795  -1.725   1.183  1.00  0.00           C  
HETATM   38  C33 UNL     1       8.153  -1.269   1.399  1.00  0.00           C  
HETATM   39  C34 UNL     1       9.250  -1.410   0.472  1.00  0.00           C  
HETATM   40  C35 UNL     1       9.305  -0.799  -0.860  1.00  0.00           C  
HETATM   41  C36 UNL     1      10.666  -1.165  -1.499  1.00  0.00           C  
HETATM   42  C37 UNL     1      10.870  -0.570  -2.839  1.00  0.00           C  
HETATM   43  C38 UNL     1      10.829   0.938  -2.848  1.00  0.00           C  
HETATM   44  C39 UNL     1      11.845   1.556  -1.947  1.00  0.00           C  
HETATM   45  C40 UNL     1      13.272   1.227  -2.244  1.00  0.00           C  
HETATM   46  C41 UNL     1      14.105   1.967  -1.183  1.00  0.00           C  
HETATM   47  H1  UNL     1      -8.426   2.502   1.890  1.00  0.00           H  
HETATM   48  H2  UNL     1      -8.850   4.220   1.455  1.00  0.00           H  
HETATM   49  H3  UNL     1      -7.132   3.822   1.693  1.00  0.00           H  
HETATM   50  H4  UNL     1      -8.512   2.073  -0.307  1.00  0.00           H  
HETATM   51  H5  UNL     1      -8.441   3.878  -0.735  1.00  0.00           H  
HETATM   52  H6  UNL     1      -6.144   2.074   0.098  1.00  0.00           H  
HETATM   53  H7  UNL     1      -5.999   3.857  -0.311  1.00  0.00           H  
HETATM   54  H8  UNL     1      -5.224   2.386  -2.086  1.00  0.00           H  
HETATM   55  H9  UNL     1      -6.600   3.417  -2.611  1.00  0.00           H  
HETATM   56  H10 UNL     1      -8.070   1.436  -2.142  1.00  0.00           H  
HETATM   57  H11 UNL     1      -6.628   0.409  -1.841  1.00  0.00           H  
HETATM   58  H12 UNL     1      -5.640   1.092  -4.002  1.00  0.00           H  
HETATM   59  H13 UNL     1      -7.098   1.978  -4.422  1.00  0.00           H  
HETATM   60  H14 UNL     1      -6.721  -1.086  -4.112  1.00  0.00           H  
HETATM   61  H15 UNL     1      -6.951  -0.178  -5.597  1.00  0.00           H  
HETATM   62  H16 UNL     1      -8.877  -1.241  -5.266  1.00  0.00           H  
HETATM   63  H17 UNL     1      -9.308   0.431  -4.864  1.00  0.00           H  
HETATM   64  H18 UNL     1     -10.437  -1.123  -3.482  1.00  0.00           H  
HETATM   65  H19 UNL     1      -9.323  -0.329  -2.333  1.00  0.00           H  
HETATM   66  H20 UNL     1      -7.679  -2.315  -2.823  1.00  0.00           H  
HETATM   67  H21 UNL     1      -9.010  -2.970  -3.786  1.00  0.00           H  
HETATM   68  H22 UNL     1      -8.971  -4.034  -1.680  1.00  0.00           H  
HETATM   69  H23 UNL     1     -10.511  -3.161  -1.908  1.00  0.00           H  
HETATM   70  H24 UNL     1     -10.103  -3.013   0.257  1.00  0.00           H  
HETATM   71  H25 UNL     1      -9.669  -1.375  -0.318  1.00  0.00           H  
HETATM   72  H26 UNL     1      -7.853  -3.664   0.607  1.00  0.00           H  
HETATM   73  H27 UNL     1      -8.239  -2.155   1.469  1.00  0.00           H  
HETATM   74  H28 UNL     1      -6.395  -2.170  -1.028  1.00  0.00           H  
HETATM   75  H29 UNL     1      -6.957  -0.785   0.049  1.00  0.00           H  
HETATM   76  H30 UNL     1      -4.719  -1.781   0.417  1.00  0.00           H  
HETATM   77  H31 UNL     1      -5.469  -3.297   0.945  1.00  0.00           H  
HETATM   78  H32 UNL     1      -5.792  -0.501   2.185  1.00  0.00           H  
HETATM   79  H33 UNL     1      -6.727  -1.942   2.765  1.00  0.00           H  
HETATM   80  H34 UNL     1      -4.571  -3.124   3.187  1.00  0.00           H  
HETATM   81  H35 UNL     1      -3.691  -1.626   2.606  1.00  0.00           H  
HETATM   82  H36 UNL     1      -3.888  -1.815   5.114  1.00  0.00           H  
HETATM   83  H37 UNL     1      -5.699  -1.846   4.916  1.00  0.00           H  
HETATM   84  H38 UNL     1      -4.907   0.409   5.551  1.00  0.00           H  
HETATM   85  H39 UNL     1      -5.651   0.415   3.923  1.00  0.00           H  
HETATM   86  H40 UNL     1      -1.183   1.278   3.153  1.00  0.00           H  
HETATM   87  H41 UNL     1      -0.387   0.755   5.354  1.00  0.00           H  
HETATM   88  H42 UNL     1       0.901   0.540   4.102  1.00  0.00           H  
HETATM   89  H43 UNL     1       0.993  -1.564   4.830  1.00  0.00           H  
HETATM   90  H44 UNL     1      -0.662  -1.652   2.387  1.00  0.00           H  
HETATM   91  H45 UNL     1      -1.326  -0.323   1.354  1.00  0.00           H  
HETATM   92  H46 UNL     1       3.252   0.823   2.129  1.00  0.00           H  
HETATM   93  H47 UNL     1       2.931   0.341   0.473  1.00  0.00           H  
HETATM   94  H48 UNL     1       2.674   3.081   1.878  1.00  0.00           H  
HETATM   95  H49 UNL     1       2.184   2.974   0.196  1.00  0.00           H  
HETATM   96  H50 UNL     1       4.995   2.573   1.426  1.00  0.00           H  
HETATM   97  H51 UNL     1       4.404   4.100   0.661  1.00  0.00           H  
HETATM   98  H52 UNL     1       4.366   2.911  -1.562  1.00  0.00           H  
HETATM   99  H53 UNL     1       5.947   2.949  -0.805  1.00  0.00           H  
HETATM  100  H54 UNL     1       4.221   0.466  -1.167  1.00  0.00           H  
HETATM  101  H55 UNL     1       5.756   0.948  -1.811  1.00  0.00           H  
HETATM  102  H56 UNL     1       6.929   0.875   0.226  1.00  0.00           H  
HETATM  103  H57 UNL     1       5.504   0.658   1.254  1.00  0.00           H  
HETATM  104  H58 UNL     1       6.420  -1.268  -0.950  1.00  0.00           H  
HETATM  105  H59 UNL     1       4.942  -1.472   0.084  1.00  0.00           H  
HETATM  106  H60 UNL     1       6.200  -1.424   2.123  1.00  0.00           H  
HETATM  107  H61 UNL     1       6.667  -2.848   1.220  1.00  0.00           H  
HETATM  108  H62 UNL     1       8.076  -0.164   1.742  1.00  0.00           H  
HETATM  109  H63 UNL     1       8.526  -1.722   2.402  1.00  0.00           H  
HETATM  110  H64 UNL     1      10.202  -1.082   1.023  1.00  0.00           H  
HETATM  111  H65 UNL     1       9.498  -2.530   0.329  1.00  0.00           H  
HETATM  112  H66 UNL     1       8.578  -1.077  -1.612  1.00  0.00           H  
HETATM  113  H67 UNL     1       9.311   0.317  -0.828  1.00  0.00           H  
HETATM  114  H68 UNL     1      10.678  -2.286  -1.638  1.00  0.00           H  
HETATM  115  H69 UNL     1      11.430  -0.936  -0.760  1.00  0.00           H  
HETATM  116  H70 UNL     1      10.059  -0.911  -3.516  1.00  0.00           H  
HETATM  117  H71 UNL     1      11.820  -0.910  -3.246  1.00  0.00           H  
HETATM  118  H72 UNL     1      11.099   1.259  -3.895  1.00  0.00           H  
HETATM  119  H73 UNL     1       9.847   1.369  -2.635  1.00  0.00           H  
HETATM  120  H74 UNL     1      11.756   2.673  -2.069  1.00  0.00           H  
HETATM  121  H75 UNL     1      11.602   1.387  -0.855  1.00  0.00           H  
HETATM  122  H76 UNL     1      13.625   1.648  -3.226  1.00  0.00           H  
HETATM  123  H77 UNL     1      13.510   0.148  -2.276  1.00  0.00           H  
HETATM  124  H78 UNL     1      15.005   2.439  -1.627  1.00  0.00           H  
HETATM  125  H79 UNL     1      14.425   1.262  -0.367  1.00  0.00           H  
HETATM  126  H80 UNL     1      13.512   2.783  -0.707  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9   62   63
CONECT    9   10   64   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   74   75
CONECT   15   16   76   77
CONECT   16   17   78   79
CONECT   17   18   80   81
CONECT   18   19   82   83
CONECT   19   20   84   85
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   26   86
CONECT   24   25   87   88
CONECT   25   89
CONECT   26   27   90   91
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   92   93
CONECT   31   32   94   95
CONECT   32   33   96   97
CONECT   33   34   98   99
CONECT   34   35  100  101
CONECT   35   36  102  103
CONECT   36   37  104  105
CONECT   37   38  106  107
CONECT   38   39  108  109
CONECT   39   40  110  111
CONECT   40   41  112  113
CONECT   41   42  114  115
CONECT   42   43  116  117
CONECT   43   44  118  119
CONECT   44   45  120  121
CONECT   45   46  122  123
CONECT   46  124  125  126
END

HMDB0007165
     RDKit          3D
DG(18:0/20:0/0:0)
126125  0  0  0  0  0  0  0  0999 V2000
   -8.1034    3.3998    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9925    3.0608   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5413    2.9042   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3291    2.5866   -1.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0008    1.2708   -2.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7568    1.0650   -3.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2655   -0.1506   -4.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6913   -0.4625   -4.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3382   -0.9347   -3.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7677   -2.3314   -2.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3986   -2.9558   -1.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2908   -2.4517   -0.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0253   -2.5467    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7909   -1.9078   -0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6122   -2.1828    0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116   -1.6196    2.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5826   -2.0006    3.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424   -1.4311    4.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794    0.0573    4.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4862    0.6104    3.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945    1.8101    3.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -0.1921    3.8738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    0.1833    3.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0370    0.1168    4.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -1.1683    5.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6503   -0.5536    2.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582   -0.2238    1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    0.9844    1.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    1.9985    1.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    1.1020    1.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643    2.5178    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3201    2.9528    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    2.4820   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    1.0224   -0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9103    0.3981    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380   -1.1175    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945   -1.7249    1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1534   -1.2685    1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2496   -1.4103    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3049   -0.7990   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -1.1650   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8700   -0.5705   -2.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8289    0.9384   -2.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8450    1.5557   -1.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    1.2270   -2.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    1.9671   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4256    2.5015    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8498    4.2196    1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1321    3.8218    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5118    2.0726   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4413    3.8784   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1436    2.0745    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9995    3.8573   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    2.3858   -2.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6002    3.4166   -2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0700    1.4362   -2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6275    0.4089   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6397    1.0921   -4.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0981    1.9780   -4.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209   -1.0861   -4.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513   -0.1783   -5.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8773   -1.2406   -5.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3079    0.4313   -4.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4367   -1.1231   -3.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3228   -0.3294   -2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6786   -2.3149   -2.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0103   -2.9700   -3.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9713   -4.0340   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5111   -3.1610   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1033   -3.0127    0.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6692   -1.3746   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8531   -3.6640    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2391   -2.1548    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3949   -2.1702   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9575   -0.7849    0.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194   -1.7806    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4693   -3.2967    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7916   -0.5013    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7266   -1.9418    2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5711   -3.1243    3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6912   -1.6256    2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -1.8149    5.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991   -1.8458    4.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068    0.4086    5.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    0.4148    3.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    1.2776    3.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    0.7550    5.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9013    0.5396    4.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -1.5644    4.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624   -1.6516    2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3256   -0.3234    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    0.8227    2.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9309    0.3406    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6736    3.0809    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1835    2.9739    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954    2.5725    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    4.1005    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3663    2.9112   -1.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9472    2.9489   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    0.4663   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560    0.9476   -1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9290    0.8746    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5039    0.6578    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4201   -1.2676   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -1.4723    0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1998   -1.4239    2.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668   -2.8475    1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0765   -0.1644    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5261   -1.7219    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2022   -1.0821    1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982   -2.5296    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785   -1.0770   -1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3113    0.3172   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6776   -2.2857   -1.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4304   -0.9357   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0592   -0.9107   -3.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8200   -0.9101   -3.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0986    1.2595   -3.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8473    1.3691   -2.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7559    2.6735   -2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6022    1.3866   -0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6245    1.6475   -3.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5104    0.1475   -2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0049    2.4386   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4246    1.2623   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5117    2.7832   -0.7067 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
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  1 47  1  0
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 46126  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
DAG(18:0/20:0)	HMDB
DAG(38:0)	HMDB
Diacylglycerol(38:0)	HMDB
1-Stearoyl-2-arachidonyl-sn-glycerol	HMDB
Diglyceride	HMDB
Diacylglycerol	HMDB
Diacylglycerol(18:0/20:0)	HMDB
DG(18:0/20:0)	HMDB
DG(38:0)	HMDB
1-Octadecanoyl-2-eicosanoyl-sn-glycerol	HMDB
DG(18:0/20:0/0:0)	Lipid Annotator

Chemical Formula

C₄₁H₈₀O₅

Average Molecular Weight

653.0709

Monoisotopic Molecular Weight

652.60057567

IUPAC Name

(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl icosanoate

Traditional Name

diacylglycerol

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C41H80O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h39,42H,3-38H2,1-2H3/t39-/m0/s1

InChI Key

JPKVDETWOQEHQO-KDXMTYKHSA-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

Diacylglycerols (LMGL02010073 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.6e-05 g/L	ALOGPS
logP	10.51	ALOGPS
logP	14.67	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	40	ChemAxon
Refractivity	195.3 m³·mol⁻¹	ChemAxon
Polarizability	87.59 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	259.995	31661259
DarkChem	[M-H]-	250.963	31661259
DeepCCS	[M+H]+	260.765	30932474
DeepCCS	[M-H]-	258.407	30932474
DeepCCS	[M-2H]-	292.127	30932474
DeepCCS	[M+Na]+	267.355	30932474
AllCCS	[M+H]+	282.2	32859911
AllCCS	[M+H-H2O]+	281.9	32859911
AllCCS	[M+NH4]+	282.5	32859911
AllCCS	[M+Na]+	282.6	32859911
AllCCS	[M-H]-	264.1	32859911
AllCCS	[M+Na-2H]-	268.1	32859911
AllCCS	[M+HCOO]-	272.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DG(18:0/20:0/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC	3907.2	Standard polar	33892256
DG(18:0/20:0/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC	3903.0	Standard non polar	33892256
DG(18:0/20:0/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC	4677.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DG(18:0/20:0/0:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[Si](C)(C)C	4519.0	Semi standard non polar	33892256
DG(18:0/20:0/0:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)CO[Si](C)(C)C(C)(C)C	4857.1	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 - DG(18:0/20:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DG(18:0/20:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DG(18:0/20:0) GC-MS ("DG(18:0/20:0/0:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-11-02	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 - DG(18:0/20:0) 10V, Positive-QTOF	splash10-00di-0000009000-d4ccc03f09b423ce2e82	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 20V, Positive-QTOF	splash10-014x-0009004000-88d04b960914de5a89b1	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 40V, Positive-QTOF	splash10-01bf-0009004000-2092404ea62ca1cf4e89	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 10V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 20V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 40V, Negative-QTOF	Not Available	2020-06-30	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 10V, Positive-QTOF	splash10-004i-0000009000-9c727e92946e8c4747fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 20V, Positive-QTOF	splash10-004i-0000009000-9c727e92946e8c4747fb	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 40V, Positive-QTOF	splash10-03do-0009000000-bb10ed9fe7d8a6f6de39	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 10V, Negative-QTOF	splash10-0w30-1049006000-0e461c2b95e61e688e4d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 20V, Negative-QTOF	splash10-01q9-3098000000-0099f18f557d1bc4e720	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 40V, Negative-QTOF	splash10-02al-1193000000-92770f80a9664d944a4f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 10V, Positive-QTOF	splash10-00di-0000009000-a3962df72e96bfedd6d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 20V, Positive-QTOF	splash10-014x-0009004000-98ffb1b9d77026deb2d8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 40V, Positive-QTOF	splash10-01bf-0009004000-cbce2b44cd9556e7e1d9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 10V, Positive-QTOF	splash10-0fr2-1096005000-105973fa7a44e269bbe7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 20V, Positive-QTOF	splash10-00kb-2193001000-6e9f3bcd7b3f949b4dff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/20:0) 40V, Positive-QTOF	splash10-05mk-9462000000-797534e916bf4170f879	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

All Tissues

Pathways

Name	SMPDB/PathBank	KEGG
De Novo Triacylglycerol Biosynthesis TG(18:0/20:0/20:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(18:0/20:0/20:1(11Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(18:0/20:0/20:4(5Z,8Z,11Z,14Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(18:0/20:0/18:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(18:0/20:0/22:0)		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.003 uM	Adult (>18 years old)	Both	Normal	20671299	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.033 +/- 0.013 uM	Adult (>18 years old)	Both	Normal (Most Probable)	Calculated using MetaboAnalyst
Blood	0.333 +/- 0.115 uM	Adult (>18 years old)	Both	Normal (Upper Limit)	Calculated using MetaboAnalyst

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

FDB024359

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

9543739

PDB ID

Not Available

ChEBI ID

88518

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

Not Available

Only showing the first 10 proteins. There are 133 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

2. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB1
Uniprot ID:: Q9NQ66
Molecular weight:: 138565.805

Enzyme Details

4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:: PLCB4
Uniprot ID:: Q15147
Molecular weight:: 136105.065

Enzyme Details

5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB2
Uniprot ID:: Q00722
Molecular weight:: 134023.21

Enzyme Details

6. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

7. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

8. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB3
Uniprot ID:: Q01970
Molecular weight:: 138797.725

Enzyme Details

10. Inactive pancreatic lipase-related protein 1

General function:: Involved in catalytic activity
Specific function:: May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:: PNLIPRP1
Uniprot ID:: P54315
Molecular weight:: Not Available

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

Only showing the first 10 proteins. There are 133 proteins in total.

Show all enzymes and transporters

Showing metabocard for DG(18:0/20:0) (HMDB0007165)

MOL for HMDB0007165 (DG(18:0/20:0))

3D MOL for HMDB0007165 (DG(18:0/20:0))

3D SDF for HMDB0007165 (DG(18:0/20:0))

3D-SDF for HMDB0007165 (DG(18:0/20:0))

PDB for HMDB0007165 (DG(18:0/20:0))

3D PDB for HMDB0007165 (DG(18:0/20:0))

SMILES for HMDB0007165 (DG(18:0/20:0))

INCHI for HMDB0007165 (DG(18:0/20:0))

Structure for HMDB0007165 (DG(18:0/20:0))

3D Structure for HMDB0007165 (DG(18:0/20:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Transporters