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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

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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-12 01:15:30 UTC

Update Date

2022-03-07 02:49:38 UTC

HMDB ID

HMDB0007158

Secondary Accession Numbers

HMDB07158

Metabolite Identification

Common Name

DG(18:0/18:0/0:0)

Description

DG(18:0/18:0/0:0) 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(18:0/18:0/0:0), in particular, consists of two chains of stearic acid at the C-1 and C-2 positions. The stearic acid moieties are derived from animal fats, coco butter and sesame 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

  Mrv1652303302019482D          

 45 44  0  0  1  0            999 V2000
   22.6840   -4.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0090   -4.8726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3338   -4.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3592   -4.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6587   -4.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4821   -5.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5967   -5.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7981   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2271   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9415   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6560   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3705   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0850   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7995   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5139   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2284   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9429   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6573   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3719   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0863   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8008   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5153   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2297   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9442   -4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9442   -3.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9085   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3374   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0519   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7663   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4808   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1953   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9098   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6243   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3387   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0532   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7677   -6.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7677   -6.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
  5 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
  6 44  1  0  0  0  0
M  END

HMDB0007158
     RDKit          3D
DG(18:0/18:0/0:0)
120119  0  0  0  0  0  0  0  0999 V2000
   16.4303   -0.1916    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4058   -0.6497    2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5286    0.5561    2.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8604    1.0267    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127    2.1912    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2618    2.8735    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1693    2.1831   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4525    0.9025   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2151    0.4211   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    0.2441   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429   -0.2713   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -0.4489   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081   -1.0180   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -0.1552   -2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.2029   -2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    1.5199   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.0907   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -0.3638   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.1553   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -0.8921   -0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.1202    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -2.9652   -0.2033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5150   -3.9160   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -3.4601   -2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -2.4301   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.7694    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -3.6450    1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -2.1042    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -1.1067   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -0.3176   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080   -0.9503   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -1.9491   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1501   -1.5295    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0787   -0.3319    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7508    0.1439    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6307    1.3189    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7092    1.0098   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5851   -0.0878    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6614   -0.4261   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5649    0.6511   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4511    1.2733    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8520    1.9786    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0761    2.6160    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9847    1.4927    2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7649    0.8326    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2822   -0.9162    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9632   -0.2179    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8944   -0.9918    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349   -1.4397    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1072    1.3759    3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7130    0.1775    3.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3761    0.1637    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7223    1.3761    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.9655    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6671    2.9977    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0047    3.2521   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8451    3.8761    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3552    2.0202    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6339    2.8905   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3296    0.9499   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5109    0.1020    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4863   -0.4891   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9219    1.2557   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7571    1.2428   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3274   -0.4226    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946   -1.1957   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714    0.5175   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -1.1231    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.5195   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -1.2651   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -2.0350   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454   -0.0143   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -0.7681   -3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    1.8184   -3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723    1.7440   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    1.1931   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861    2.6603   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    1.5674   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    1.5163   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -1.9710    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -2.7492    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -3.7533    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -4.4101   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -4.7745   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -2.6831   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -2.8307    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -1.5357    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -0.3393   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -1.5978   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872    0.4009   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276    0.4184   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559   -1.4186   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143   -0.1466   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0938   -2.9550   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471   -2.1691   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8265   -2.3464    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569   -1.3347    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322    0.4719   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8796   -0.6458   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2748   -0.6424    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9431    0.5429    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0723    1.7888    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0045    2.1281    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2813    0.7444   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2846    1.9410   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8964   -1.0118    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8843    0.1604    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2196   -1.3116    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2655   -0.8919   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2588    0.2838   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9797    1.4516   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1569    0.4428    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1148    2.0110   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1734    2.7603    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652303302019482D          

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    7.7981   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 44 43  1  0  0  0  0
 45 44  2  0  0  0  0
  6 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0007158

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1

> <INCHI_KEY>
UHUSDOQQWJGJQS-QNGWXLTQSA-N

> <FORMULA>
C39H76O5

> <MOLECULAR_WEIGHT>
625.0177

> <EXACT_MASS>
624.569275542

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
83.20329128351689

> <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 octadecanoate

> <ALOGPS_LOGP>
10.36

> <JCHEM_LOGP>
13.781368442000002

> <ALOGPS_LOGS>
-7.57

> <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>
186.1029

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacyl glycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0007158
     RDKit          3D
DG(18:0/18:0/0:0)
120119  0  0  0  0  0  0  0  0999 V2000
   16.4303   -0.1916    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4058   -0.6497    2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8604    1.0267    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127    2.1912    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2618    2.8735    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3591   -3.4601   -2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -2.4301   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3296    0.9499   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7790    1.1931   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861    2.6603   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    1.5674   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    1.5163   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -1.9710    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -2.7492    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -3.7533    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -4.4101   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -4.7745   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -2.6831   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -2.8307    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -1.5357    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -0.3393   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -1.5978   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872    0.4009   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276    0.4184   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559   -1.4186   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143   -0.1466   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0938   -2.9550   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471   -2.1691   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8265   -2.3464    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569   -1.3347    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322    0.4719   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8796   -0.6458   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2748   -0.6424    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9431    0.5429    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0723    1.7888    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0045    2.1281    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2813    0.7444   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2846    1.9410   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8964   -1.0118    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8843    0.1604    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2196   -1.3116    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2655   -0.8919   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2588    0.2838   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9797    1.4516   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1569    0.4428    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1148    2.0110   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1734    2.7603    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4785    1.3006    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5579    3.3023    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6653    3.0888    2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6203    1.9028    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3885    0.6258    2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6744    1.1750    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
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  4 52  1  0
  4 53  1  0
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 11 66  1  0
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 35101  1  0
 36102  1  0
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 38106  1  0
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 41112  1  0
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 44118  1  0
 44119  1  0
 44120  1  0
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      42.343  -8.368   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.083  -9.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.823  -8.368   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.604  -9.096   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.563  -9.096   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      40.100 -10.551   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      42.181 -10.606   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      14.556  -9.096   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.890  -8.326   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.224  -9.096   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.557  -8.326   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.891  -9.096   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.225  -8.326   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.559  -9.096   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.892  -8.326   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.226  -9.096   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.560  -8.326   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.893  -9.096   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.227  -8.326   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.561  -9.096   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.894  -8.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.228  -9.096   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      34.562  -8.326   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.895  -9.096   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.229  -8.326   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      37.229  -6.786   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.094 -10.551   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.427 -11.321   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.761 -10.551   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.095 -11.321   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.428 -10.551   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.762 -11.321   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.096 -10.551   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.429 -11.321   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.763 -10.551   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      28.097 -11.321   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.430 -10.551   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      30.764 -11.321   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.098 -10.551   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.432 -11.321   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.765 -10.551   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.099 -11.321   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      37.433 -10.551   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      38.766 -11.321   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      38.766 -12.861   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3   25                                                       
CONECT    6    2   44                                                       
CONECT    7    2                                                            
CONECT    8    9                                                            
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26    5                                                  
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   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    6                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

COMPND    HMDB0007158
HETATM    1  C1  UNL     1      16.430  -0.192   1.297  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.406  -0.650   2.318  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.529   0.556   2.668  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.860   1.027   1.351  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.013   2.191   1.678  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.262   2.873   0.606  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.169   2.183  -0.074  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.453   0.903  -0.759  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.215   0.421  -1.532  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.072   0.244  -0.568  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.843  -0.271  -1.343  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.657  -0.449  -0.439  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.508  -1.018  -1.210  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.097  -0.155  -2.364  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.655   1.203  -2.063  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.535   1.520  -1.195  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.163   1.091  -1.438  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.962  -0.364  -1.363  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.106  -1.155  -2.302  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.585  -0.892  -0.165  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.305  -2.120   0.323  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.217  -2.965  -0.203  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.515  -3.916  -1.319  1.00  0.00           C  
HETATM   24  O3  UNL     1       0.359  -3.460  -2.592  1.00  0.00           O  
HETATM   25  O4  UNL     1      -1.069  -2.430  -0.237  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.125  -2.769   0.567  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.942  -3.645   1.447  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.483  -2.104   0.393  1.00  0.00           C  
HETATM   29  C24 UNL     1      -3.363  -1.107  -0.685  1.00  0.00           C  
HETATM   30  C25 UNL     1      -4.538  -0.318  -1.102  1.00  0.00           C  
HETATM   31  C26 UNL     1      -5.708  -0.950  -1.697  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.521  -1.949  -1.013  1.00  0.00           C  
HETATM   33  C28 UNL     1      -7.150  -1.530   0.283  1.00  0.00           C  
HETATM   34  C29 UNL     1      -8.079  -0.332   0.020  1.00  0.00           C  
HETATM   35  C30 UNL     1      -8.751   0.144   1.269  1.00  0.00           C  
HETATM   36  C31 UNL     1      -9.631   1.319   0.928  1.00  0.00           C  
HETATM   37  C32 UNL     1     -10.709   1.010  -0.079  1.00  0.00           C  
HETATM   38  C33 UNL     1     -11.585  -0.088   0.500  1.00  0.00           C  
HETATM   39  C34 UNL     1     -12.661  -0.426  -0.435  1.00  0.00           C  
HETATM   40  C35 UNL     1     -13.565   0.651  -0.838  1.00  0.00           C  
HETATM   41  C36 UNL     1     -14.451   1.273   0.132  1.00  0.00           C  
HETATM   42  C37 UNL     1     -13.852   1.979   1.283  1.00  0.00           C  
HETATM   43  C38 UNL     1     -15.076   2.616   2.033  1.00  0.00           C  
HETATM   44  C39 UNL     1     -15.985   1.493   2.450  1.00  0.00           C  
HETATM   45  H1  UNL     1      16.765   0.833   1.524  1.00  0.00           H  
HETATM   46  H2  UNL     1      17.282  -0.916   1.354  1.00  0.00           H  
HETATM   47  H3  UNL     1      15.963  -0.218   0.303  1.00  0.00           H  
HETATM   48  H4  UNL     1      15.894  -0.992   3.246  1.00  0.00           H  
HETATM   49  H5  UNL     1      14.735  -1.440   1.919  1.00  0.00           H  
HETATM   50  H6  UNL     1      15.107   1.376   3.107  1.00  0.00           H  
HETATM   51  H7  UNL     1      13.713   0.177   3.294  1.00  0.00           H  
HETATM   52  H8  UNL     1      13.376   0.164   0.943  1.00  0.00           H  
HETATM   53  H9  UNL     1      14.722   1.376   0.716  1.00  0.00           H  
HETATM   54  H10 UNL     1      12.286   1.966   2.517  1.00  0.00           H  
HETATM   55  H11 UNL     1      13.667   2.998   2.172  1.00  0.00           H  
HETATM   56  H12 UNL     1      13.005   3.252  -0.200  1.00  0.00           H  
HETATM   57  H13 UNL     1      11.845   3.876   1.008  1.00  0.00           H  
HETATM   58  H14 UNL     1      10.355   2.020   0.718  1.00  0.00           H  
HETATM   59  H15 UNL     1      10.634   2.891  -0.786  1.00  0.00           H  
HETATM   60  H16 UNL     1      12.330   0.950  -1.384  1.00  0.00           H  
HETATM   61  H17 UNL     1      11.511   0.102   0.058  1.00  0.00           H  
HETATM   62  H18 UNL     1      10.486  -0.489  -2.073  1.00  0.00           H  
HETATM   63  H19 UNL     1       9.922   1.256  -2.223  1.00  0.00           H  
HETATM   64  H20 UNL     1       8.757   1.243  -0.194  1.00  0.00           H  
HETATM   65  H21 UNL     1       9.327  -0.423   0.274  1.00  0.00           H  
HETATM   66  H22 UNL     1       8.095  -1.196  -1.871  1.00  0.00           H  
HETATM   67  H23 UNL     1       7.671   0.518  -2.113  1.00  0.00           H  
HETATM   68  H24 UNL     1       6.895  -1.123   0.413  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.311   0.520  -0.009  1.00  0.00           H  
HETATM   70  H26 UNL     1       4.637  -1.265  -0.558  1.00  0.00           H  
HETATM   71  H27 UNL     1       5.858  -2.035  -1.568  1.00  0.00           H  
HETATM   72  H28 UNL     1       6.045  -0.014  -3.028  1.00  0.00           H  
HETATM   73  H29 UNL     1       4.482  -0.768  -3.055  1.00  0.00           H  
HETATM   74  H30 UNL     1       4.521   1.818  -3.029  1.00  0.00           H  
HETATM   75  H31 UNL     1       5.572   1.744  -1.624  1.00  0.00           H  
HETATM   76  H32 UNL     1       3.779   1.193  -0.113  1.00  0.00           H  
HETATM   77  H33 UNL     1       3.486   2.660  -1.029  1.00  0.00           H  
HETATM   78  H34 UNL     1       1.511   1.567  -0.642  1.00  0.00           H  
HETATM   79  H35 UNL     1       1.712   1.516  -2.382  1.00  0.00           H  
HETATM   80  H36 UNL     1       1.082  -1.971   1.443  1.00  0.00           H  
HETATM   81  H37 UNL     1       2.269  -2.749   0.416  1.00  0.00           H  
HETATM   82  H38 UNL     1       0.087  -3.753   0.698  1.00  0.00           H  
HETATM   83  H39 UNL     1       1.496  -4.410  -1.135  1.00  0.00           H  
HETATM   84  H40 UNL     1      -0.223  -4.775  -1.217  1.00  0.00           H  
HETATM   85  H41 UNL     1      -0.205  -2.683  -2.714  1.00  0.00           H  
HETATM   86  H42 UNL     1      -4.267  -2.831   0.373  1.00  0.00           H  
HETATM   87  H43 UNL     1      -3.608  -1.536   1.367  1.00  0.00           H  
HETATM   88  H44 UNL     1      -2.554  -0.339  -0.425  1.00  0.00           H  
HETATM   89  H45 UNL     1      -2.892  -1.598  -1.605  1.00  0.00           H  
HETATM   90  H46 UNL     1      -4.787   0.401  -0.265  1.00  0.00           H  
HETATM   91  H47 UNL     1      -4.128   0.418  -1.880  1.00  0.00           H  
HETATM   92  H48 UNL     1      -5.356  -1.419  -2.683  1.00  0.00           H  
HETATM   93  H49 UNL     1      -6.414  -0.147  -2.110  1.00  0.00           H  
HETATM   94  H50 UNL     1      -6.094  -2.955  -0.916  1.00  0.00           H  
HETATM   95  H51 UNL     1      -7.447  -2.169  -1.680  1.00  0.00           H  
HETATM   96  H52 UNL     1      -7.827  -2.346   0.611  1.00  0.00           H  
HETATM   97  H53 UNL     1      -6.457  -1.335   1.094  1.00  0.00           H  
HETATM   98  H54 UNL     1      -7.532   0.472  -0.512  1.00  0.00           H  
HETATM   99  H55 UNL     1      -8.880  -0.646  -0.698  1.00  0.00           H  
HETATM  100  H56 UNL     1      -9.275  -0.642   1.819  1.00  0.00           H  
HETATM  101  H57 UNL     1      -7.943   0.543   1.931  1.00  0.00           H  
HETATM  102  H58 UNL     1     -10.072   1.789   1.834  1.00  0.00           H  
HETATM  103  H59 UNL     1      -9.005   2.128   0.471  1.00  0.00           H  
HETATM  104  H60 UNL     1     -10.281   0.744  -1.061  1.00  0.00           H  
HETATM  105  H61 UNL     1     -11.285   1.941  -0.214  1.00  0.00           H  
HETATM  106  H62 UNL     1     -10.896  -1.012   0.653  1.00  0.00           H  
HETATM  107  H63 UNL     1     -11.884   0.160   1.489  1.00  0.00           H  
HETATM  108  H64 UNL     1     -13.220  -1.312   0.014  1.00  0.00           H  
HETATM  109  H65 UNL     1     -12.266  -0.892  -1.396  1.00  0.00           H  
HETATM  110  H66 UNL     1     -14.259   0.284  -1.707  1.00  0.00           H  
HETATM  111  H67 UNL     1     -12.980   1.452  -1.434  1.00  0.00           H  
HETATM  112  H68 UNL     1     -15.157   0.443   0.505  1.00  0.00           H  
HETATM  113  H69 UNL     1     -15.115   2.011  -0.432  1.00  0.00           H  
HETATM  114  H70 UNL     1     -13.173   2.760   0.970  1.00  0.00           H  
HETATM  115  H71 UNL     1     -13.478   1.301   2.089  1.00  0.00           H  
HETATM  116  H72 UNL     1     -15.558   3.302   1.329  1.00  0.00           H  
HETATM  117  H73 UNL     1     -14.665   3.089   2.944  1.00  0.00           H  
HETATM  118  H74 UNL     1     -16.620   1.903   3.286  1.00  0.00           H  
HETATM  119  H75 UNL     1     -15.389   0.626   2.789  1.00  0.00           H  
HETATM  120  H76 UNL     1     -16.674   1.175   1.654  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   80   81
CONECT   22   23   25   82
CONECT   23   24   83   84
CONECT   24   85
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   86   87
CONECT   29   30   88   89
CONECT   30   31   90   91
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   96   97
CONECT   34   35   98   99
CONECT   35   36  100  101
CONECT   36   37  102  103
CONECT   37   38  104  105
CONECT   38   39  106  107
CONECT   39   40  108  109
CONECT   40   41  110  111
CONECT   41   42  112  113
CONECT   42   43  114  115
CONECT   43   44  116  117
CONECT   44  118  119  120
END

HMDB0007158
     RDKit          3D
DG(18:0/18:0/0:0)
120119  0  0  0  0  0  0  0  0999 V2000
   16.4303   -0.1916    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4058   -0.6497    2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5286    0.5561    2.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8604    1.0267    1.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127    2.1912    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2618    2.8735    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1693    2.1831   -0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4525    0.9025   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2151    0.4211   -1.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0718    0.2441   -0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429   -0.2713   -1.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571   -0.4489   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5081   -1.0180   -1.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0968   -0.1552   -2.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.2029   -2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    1.5199   -1.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.0907   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -0.3638   -1.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1064   -1.1553   -2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849   -0.8921   -0.1654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -2.1202    0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -2.9652   -0.2033 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5150   -3.9160   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591   -3.4601   -2.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -2.4301   -0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -2.7694    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -3.6450    1.4468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -2.1042    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3628   -1.1067   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -0.3176   -1.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080   -0.9503   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5207   -1.9491   -1.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1501   -1.5295    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0787   -0.3319    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7508    0.1439    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6307    1.3189    0.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7092    1.0098   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5851   -0.0878    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6614   -0.4261   -0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5649    0.6511   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4511    1.2733    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8520    1.9786    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0761    2.6160    2.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9847    1.4927    2.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7649    0.8326    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2822   -0.9162    1.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9632   -0.2179    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8944   -0.9918    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349   -1.4397    1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1072    1.3759    3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7130    0.1775    3.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3761    0.1637    0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7223    1.3761    0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    1.9655    2.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6671    2.9977    2.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0047    3.2521   -0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8451    3.8761    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3552    2.0202    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6339    2.8905   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3296    0.9499   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5109    0.1020    0.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4863   -0.4891   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9219    1.2557   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7571    1.2428   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3274   -0.4226    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0946   -1.1957   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714    0.5175   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -1.1231    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.5195   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -1.2651   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -2.0350   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454   -0.0143   -3.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -0.7681   -3.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206    1.8184   -3.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5723    1.7440   -1.6236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    1.1931   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861    2.6603   -1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    1.5674   -0.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123    1.5163   -2.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0821   -1.9710    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2694   -2.7492    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -3.7533    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -4.4101   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -4.7745   -1.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -2.6831   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671   -2.8307    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -1.5357    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539   -0.3393   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8919   -1.5978   -1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872    0.4009   -0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1276    0.4184   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3559   -1.4186   -2.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143   -0.1466   -2.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0938   -2.9550   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471   -2.1691   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8265   -2.3464    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569   -1.3347    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5322    0.4719   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8796   -0.6458   -0.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2748   -0.6424    1.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9431    0.5429    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0723    1.7888    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0045    2.1281    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2813    0.7444   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2846    1.9410   -0.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8964   -1.0118    0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8843    0.1604    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2196   -1.3116    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2655   -0.8919   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2588    0.2838   -1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9797    1.4516   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1569    0.4428    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1148    2.0110   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1734    2.7603    0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4785    1.3006    2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5579    3.3023    1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6653    3.0888    2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6203    1.9028    3.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3885    0.6258    2.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6744    1.1750    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
  9 63  1  0
 10 64  1  0
 10 65  1  0
 11 66  1  0
 11 67  1  0
 12 68  1  0
 12 69  1  0
 13 70  1  0
 13 71  1  0
 14 72  1  0
 14 73  1  0
 15 74  1  0
 15 75  1  0
 16 76  1  0
 16 77  1  0
 17 78  1  0
 17 79  1  0
 21 80  1  0
 21 81  1  0
 22 82  1  1
 23 83  1  0
 23 84  1  0
 24 85  1  0
 28 86  1  0
 28 87  1  0
 29 88  1  0
 29 89  1  0
 30 90  1  0
 30 91  1  0
 31 92  1  0
 31 93  1  0
 32 94  1  0
 32 95  1  0
 33 96  1  0
 33 97  1  0
 34 98  1  0
 34 99  1  0
 35100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 37104  1  0
 37105  1  0
 38106  1  0
 38107  1  0
 39108  1  0
 39109  1  0
 40110  1  0
 40111  1  0
 41112  1  0
 41113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 44118  1  0
 44119  1  0
 44120  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(-)-(S)-Glycerin-1,2-distearat	ChEBI
(2S)-1,2-Bis-O-stearylglycerol	ChEBI
(2S)-3-Hydroxypropane-1,2-diyl distearoate	ChEBI
(S)-(-)-1,2-Distearoyl-sn-glycerol	ChEBI
(S)-1,2-Dioctadecanoylglycerol	ChEBI
(S)-1,2-Distearoylglycerol	ChEBI
(S)-2,3-Bis-stearoyloxy-propan-1-ol	ChEBI
1,2-Di-O-stearoyl-sn-glycerol	ChEBI
1,2-Distearoyl-sn-glycerol	ChEBI
Diacyl glycerol	ChEBI
(2S)-3-Hydroxypropane-1,2-diyl distearoic acid	Generator
DAG(36:0)	Lipid Annotator, HMDB
DAG(18:0/18:0)	Lipid Annotator, HMDB
Diacylglycerol(36:0)	Lipid Annotator, HMDB
DG(18:0/18:0/0:0)	Lipid Annotator
Diacylglycerol(18:0/18:0)	Lipid Annotator, HMDB
Diglyceride	Lipid Annotator, HMDB
DG(18:0/18:0)	Lipid Annotator, HMDB
1,2-distearoyl-rac-glycerol	Lipid Annotator, HMDB
Diacylglycerol	Lipid Annotator, HMDB
1,2-dioctadecanoyl-rac-glycerol	Lipid Annotator, HMDB
DG(36:0)	Lipid Annotator, HMDB

Chemical Formula

C₃₉H₇₆O₅

Average Molecular Weight

625.0177

Monoisotopic Molecular Weight

624.569275542

IUPAC Name

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

Traditional Name

diacyl glycerol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1

InChI Key

UHUSDOQQWJGJQS-QNGWXLTQSA-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

1,2-diacyl-sn-glycerol (CHEBI:41847 )
diacylglycerol 36:0 (CHEBI:41847 )
Diacylglycerols (LMGL02010037 )

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	1.7e-05 g/L	ALOGPS
logP	10.36	ALOGPS
logP	13.78	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	38	ChemAxon
Refractivity	186.1 m³·mol⁻¹	ChemAxon
Polarizability	83.2 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]+	257.502	31661259
DarkChem	[M-H]-	248.532	31661259
DeepCCS	[M+H]+	253.671	30932474
DeepCCS	[M-H]-	251.313	30932474
DeepCCS	[M-2H]-	285.316	30932474
DeepCCS	[M+Na]+	260.543	30932474
AllCCS	[M+H]+	275.9	32859911
AllCCS	[M+H-H2O]+	275.5	32859911
AllCCS	[M+NH4]+	276.2	32859911
AllCCS	[M+Na]+	276.3	32859911
AllCCS	[M-H]-	257.6	32859911
AllCCS	[M+Na-2H]-	261.4	32859911
AllCCS	[M+HCOO]-	265.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DG(18:0/18:0/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	3801.9	Standard polar	33892256
DG(18:0/18:0/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	3797.8	Standard non polar	33892256
DG(18:0/18:0/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC	4476.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DG(18:0/18:0/0:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4325.1	Semi standard non polar	33892256
DG(18:0/18:0/0:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4652.4	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(18:0/18:0/0:0) GC-MS (1 TMS) - 70eV, Positive	splash10-03dr-5151956000-f3cfe411b34b1c221b64	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DG(18:0/18:0/0:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DG(18:0/18:0/0:0) GC-MS ("DG(18:0/18:0/0:0),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
Experimental LC-MS/MS	LC-MS/MS Spectrum - DG(18:0/18:0/0:0) Orbitrap 22V, positive-QTOF	splash10-0a4i-0000009000-8e2b49808d5e3ba8021b	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DG(18:0/18:0/0:0) Orbitrap 29V, positive-QTOF	splash10-0a4i-7440009000-7ae5fe88175fdeb6fb5f	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DG(18:0/18:0/0:0) Orbitrap 37V, positive-QTOF	splash10-0a5a-9310001000-85fce82520a3cc11397a	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DG(18:0/18:0/0:0) Orbitrap 52V, positive-QTOF	splash10-0ac1-9100000000-a1f2263667fdc881e94c	2020-07-22	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - DG(18:0/18:0/0:0) Orbitrap 59V, positive-QTOF	splash10-0ac1-9100000000-3d9ba6996495929e12f1	2020-07-22	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 10V, Positive-QTOF	splash10-0006-0000009000-b7a4da88d31b5bcc2c45	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 20V, Positive-QTOF	splash10-052f-0009009000-1ba3fc9d6773d912e0ef	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 40V, Positive-QTOF	splash10-0006-0009009000-e19946aa33b3b6470f09	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 10V, Positive-QTOF	splash10-05r3-1049008000-49dcad482d1f6cdbdb6c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 20V, Positive-QTOF	splash10-066u-3197102000-2f093b5f0a07bfed3cb4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 40V, Positive-QTOF	splash10-0693-9373000000-93a030c229e94346a6e1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 10V, Negative-QTOF	splash10-00e9-1054009000-050434164c58cd42a01a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 20V, Negative-QTOF	splash10-001i-2095001000-85b9d03fc704e33c4ca1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 40V, Negative-QTOF	splash10-00lr-1091000000-17b8d9f52bf6076415d6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 10V, Positive-QTOF	splash10-0006-0000009000-4f85695573a777cd0fb7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 20V, Positive-QTOF	splash10-052f-0008009000-7bc5dee7fe55e1f72047	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 40V, Positive-QTOF	splash10-0006-0008009000-0348034e2d9f82dbea4a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 10V, Positive-QTOF	splash10-0002-0000009000-0c5603e78a419f79d9c2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 20V, Positive-QTOF	splash10-0002-0000009000-0c5603e78a419f79d9c2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(18:0/18:0/0:0) 40V, Positive-QTOF	splash10-03di-0009001000-1fc1ebe517eccab43dab	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	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(18:0/18:0/18:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(18:0/18:0/20:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(18:0/18:0/18:1(9Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(18:0/18:0/20:1(11Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(18:0/18:0/18:2(9Z,12Z))		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.69 +/- 0.19 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	0.900 +/- 0.144 uM	Adult (>18 years old)	Both	Normal (Most Probable)	Calculated using MetaboAnalyst
Blood	4.567 +/- 0.401 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

FDB024352

KNApSAcK ID

Not Available

Chemspider ID

7822655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543705

PDB ID

Not Available

ChEBI ID

41847

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(18:0/18:0/0:0) (HMDB0007158)

MOL for HMDB0007158 (DG(18:0/18:0/0:0))

3D MOL for HMDB0007158 (DG(18:0/18:0/0:0))

3D SDF for HMDB0007158 (DG(18:0/18:0/0:0))

3D-SDF for HMDB0007158 (DG(18:0/18:0/0:0))

PDB for HMDB0007158 (DG(18:0/18:0/0:0))

3D PDB for HMDB0007158 (DG(18:0/18:0/0:0))

SMILES for HMDB0007158 (DG(18:0/18:0/0:0))

INCHI for HMDB0007158 (DG(18:0/18:0/0:0))

Structure for HMDB0007158 (DG(18:0/18:0/0:0))

3D Structure for HMDB0007158 (DG(18:0/18:0/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Transporters