Human Metabolome Database: Showing metabocard for DG(18:0/18:1(9Z)/0:0) (HMDB0007160)

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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 01:15:32 UTC

Update Date

2022-03-07 02:49:38 UTC

HMDB ID

HMDB0007160

Secondary Accession Numbers

HMDB07160

Metabolite Identification

Common Name

DG(18:0/18:1(9Z)/0:0)

Description

DG(18:0/18:1(9Z)/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(18:0/18:1(9Z)/0:0), in particular, consists of one chain of stearic acid at the C-1 position and one chain of oleic acid at the C-2 position. The stearic acid moiety is derived from animal fats, coco butter and sesame oil, while the oleic acid moiety is derived from vegetable oils, especially olive and canola 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


  Mrv0541 02231221082D          

 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   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360   -5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0505   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7650   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9085   -6.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229   -5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3374   -6.0647    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  2  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

HMDB0007160
     RDKit          3D
DG(18:0/18:1(9Z)/0:0)
118117  0  0  0  0  0  0  0  0999 V2000
   14.1114   -1.9594    2.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2089   -2.4712    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995   -1.4197    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9023   -0.1811    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9549    0.9061    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087    0.4057   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1292    1.4245   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    1.8818   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2020    2.8740   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    2.6567   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727    1.4244   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    1.5749    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    2.4902    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    2.0394   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    2.9662   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586    2.8952   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    1.4593   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    1.0432   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    1.8571   -2.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -0.3047   -1.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -0.6760   -2.7606 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1976   -1.5469   -3.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -0.8349   -3.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -1.4350   -2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -2.6383   -1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968   -2.8671   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -1.8913    0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -4.2343   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -4.2368    1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -3.5500    2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -4.1878    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -3.5774    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -2.1081    2.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988   -1.7417    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874   -0.2493    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230    0.1947    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9507   -0.4840    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2636   -0.0666    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5241    1.4113    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8901    1.7596    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9838    1.0709    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9869    1.4675   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2173    2.9526   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5673    3.3215   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0737   -2.6390    3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1491   -1.9359    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7506   -0.9556    2.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6267   -3.3282    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7351   -2.8603    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909   -1.1515    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5619   -1.8811    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7147    0.1739    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4076   -0.5243   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3584    1.3062    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5809    1.7614   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5534   -0.5089   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7845    0.1778   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6898    2.2678   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976    0.8916   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    2.4615    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609    1.0576    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5627    3.8578   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678    3.4745   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    1.0158   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681    0.5821   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    2.0030    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    0.5938    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    3.4944    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    2.5390    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    2.1342   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    0.9885   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981    2.7827   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    4.0321   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065    3.5593   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    3.3178    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    0.7623    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    1.4734    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.2335   -3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -2.4478   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -1.8667   -4.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043   -0.0064   -4.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.7730   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.6200   -3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549   -4.8332   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -4.7979   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -5.2534    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -3.6030    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -2.4677    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -3.6311    3.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -4.0424    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -5.2712    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300   -3.6832    3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218   -4.1409    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -1.6120    2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1791   -1.7735    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -1.9552    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112   -2.3439    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534    0.1071   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079    0.2529    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750    1.3024    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8302    0.0832    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8508   -1.5860    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9324   -0.1714   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0626   -0.6163    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653   -0.3529    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4522    1.8252   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7471    1.9379    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9426    1.4549    2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9847    2.8468    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8892   -0.0132    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9684    1.3440    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8235    0.9724   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0331    1.2382   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02231221082D          

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M  END
> <DATABASE_ID>
HMDB0007160

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C39H74O5/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/h18,20,37,40H,3-17,19,21-36H2,1-2H3/b20-18-/t37-/m0/s1

> <INCHI_KEY>
SAEPUUXWQQNLGN-LVVMQYBKSA-N

> <FORMULA>
C39H74O5

> <MOLECULAR_WEIGHT>
623.0019

> <EXACT_MASS>
622.553625478

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
82.05539324843637

> <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 (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
10.35

> <JCHEM_LOGP>
13.41944678533333

> <ALOGPS_LOGS>
-7.58

> <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>
187.2195

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-oleo-β-stearin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0007160
     RDKit          3D
DG(18:0/18:1(9Z)/0:0)
118117  0  0  0  0  0  0  0  0999 V2000
   14.1114   -1.9594    2.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4698   -2.4478   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1043   -0.0064   -4.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.7730   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.6200   -3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549   -4.8332   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -4.7979   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -5.2534    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -3.6030    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -2.4677    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -3.6311    3.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -4.0424    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -5.2712    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300   -3.6832    3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218   -4.1409    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -1.6120    2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1791   -1.7735    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -1.9552    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112   -2.3439    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534    0.1071   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079    0.2529    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750    1.3024    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8302    0.0832    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8508   -1.5860    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9324   -0.1714   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0626   -0.6163    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653   -0.3529    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4522    1.8252   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7471    1.9379    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9426    1.4549    2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9847    2.8468    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8892   -0.0132    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9684    1.3440    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8235    0.9724   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0331    1.2382   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4111    3.5319   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2789    3.2067   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5437    3.2617    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3428    2.5798   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8273    4.3447   -0.6680 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
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  9 10  2  0
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 44118  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         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 -11.321   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.427 -10.551   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.761 -11.321   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.095 -10.551   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.428 -11.321   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      22.762 -10.551   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.096 -11.321   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.429 -10.551   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.763 -11.321   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    HMDB0007160
HETATM    1  C1  UNL     1      14.111  -1.959   2.595  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.209  -2.471   1.509  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.200  -1.420   1.083  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.902  -0.181   0.568  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.955   0.906   0.131  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.109   0.406  -0.989  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.129   1.424  -1.496  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.149   1.882  -0.429  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.202   2.874  -0.938  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.909   2.657  -0.975  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.273   1.424  -0.525  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.259   1.575   0.575  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.107   2.490   0.198  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.413   2.039  -1.044  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.253   2.966  -1.339  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.259   2.895  -0.225  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.776   1.459  -0.093  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.123   1.043  -1.328  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.206   1.857  -2.209  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.155  -0.305  -1.573  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.765  -0.676  -2.761  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.198  -1.547  -3.588  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.350  -0.835  -3.875  1.00  0.00           O  
HETATM   24  C21 UNL     1      -2.033  -1.435  -2.602  1.00  0.00           C  
HETATM   25  O4  UNL     1      -1.946  -2.638  -1.924  1.00  0.00           O  
HETATM   26  C22 UNL     1      -1.597  -2.867  -0.615  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.318  -1.891   0.104  1.00  0.00           O  
HETATM   28  C23 UNL     1      -1.550  -4.234  -0.053  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.416  -4.237   1.430  1.00  0.00           C  
HETATM   30  C25 UNL     1      -2.596  -3.550   2.069  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.893  -4.188   1.662  1.00  0.00           C  
HETATM   32  C27 UNL     1      -5.110  -3.577   2.294  1.00  0.00           C  
HETATM   33  C28 UNL     1      -5.255  -2.108   2.016  1.00  0.00           C  
HETATM   34  C29 UNL     1      -5.299  -1.742   0.568  1.00  0.00           C  
HETATM   35  C30 UNL     1      -5.487  -0.249   0.415  1.00  0.00           C  
HETATM   36  C31 UNL     1      -6.823   0.195   1.020  1.00  0.00           C  
HETATM   37  C32 UNL     1      -7.951  -0.484   0.316  1.00  0.00           C  
HETATM   38  C33 UNL     1      -9.264  -0.067   0.885  1.00  0.00           C  
HETATM   39  C34 UNL     1      -9.524   1.411   0.800  1.00  0.00           C  
HETATM   40  C35 UNL     1     -10.890   1.760   1.378  1.00  0.00           C  
HETATM   41  C36 UNL     1     -11.984   1.071   0.605  1.00  0.00           C  
HETATM   42  C37 UNL     1     -11.987   1.467  -0.860  1.00  0.00           C  
HETATM   43  C38 UNL     1     -12.217   2.953  -0.954  1.00  0.00           C  
HETATM   44  C39 UNL     1     -13.567   3.321  -0.332  1.00  0.00           C  
HETATM   45  H1  UNL     1      14.074  -2.639   3.475  1.00  0.00           H  
HETATM   46  H2  UNL     1      15.149  -1.936   2.167  1.00  0.00           H  
HETATM   47  H3  UNL     1      13.751  -0.956   2.900  1.00  0.00           H  
HETATM   48  H4  UNL     1      12.627  -3.328   1.921  1.00  0.00           H  
HETATM   49  H5  UNL     1      13.735  -2.860   0.628  1.00  0.00           H  
HETATM   50  H6  UNL     1      11.591  -1.151   1.953  1.00  0.00           H  
HETATM   51  H7  UNL     1      11.562  -1.881   0.312  1.00  0.00           H  
HETATM   52  H8  UNL     1      13.715   0.174   1.197  1.00  0.00           H  
HETATM   53  H9  UNL     1      13.408  -0.524  -0.389  1.00  0.00           H  
HETATM   54  H10 UNL     1      11.358   1.306   0.984  1.00  0.00           H  
HETATM   55  H11 UNL     1      12.581   1.761  -0.204  1.00  0.00           H  
HETATM   56  H12 UNL     1      10.553  -0.509  -0.767  1.00  0.00           H  
HETATM   57  H13 UNL     1      11.784   0.178  -1.856  1.00  0.00           H  
HETATM   58  H14 UNL     1      10.690   2.268  -1.938  1.00  0.00           H  
HETATM   59  H15 UNL     1       9.498   0.892  -2.268  1.00  0.00           H  
HETATM   60  H16 UNL     1       9.804   2.461   0.316  1.00  0.00           H  
HETATM   61  H17 UNL     1       8.761   1.058   0.162  1.00  0.00           H  
HETATM   62  H18 UNL     1       8.563   3.858  -1.316  1.00  0.00           H  
HETATM   63  H19 UNL     1       6.268   3.475  -1.380  1.00  0.00           H  
HETATM   64  H20 UNL     1       5.665   1.016  -1.409  1.00  0.00           H  
HETATM   65  H21 UNL     1       6.968   0.582  -0.324  1.00  0.00           H  
HETATM   66  H22 UNL     1       5.723   2.003   1.496  1.00  0.00           H  
HETATM   67  H23 UNL     1       4.837   0.594   0.865  1.00  0.00           H  
HETATM   68  H24 UNL     1       4.553   3.494   0.011  1.00  0.00           H  
HETATM   69  H25 UNL     1       3.418   2.539   1.039  1.00  0.00           H  
HETATM   70  H26 UNL     1       4.086   2.134  -1.945  1.00  0.00           H  
HETATM   71  H27 UNL     1       3.156   0.989  -0.969  1.00  0.00           H  
HETATM   72  H28 UNL     1       1.798   2.783  -2.307  1.00  0.00           H  
HETATM   73  H29 UNL     1       2.626   4.032  -1.391  1.00  0.00           H  
HETATM   74  H30 UNL     1       0.406   3.559  -0.530  1.00  0.00           H  
HETATM   75  H31 UNL     1       1.625   3.318   0.721  1.00  0.00           H  
HETATM   76  H32 UNL     1       1.571   0.762   0.204  1.00  0.00           H  
HETATM   77  H33 UNL     1       0.067   1.473   0.777  1.00  0.00           H  
HETATM   78  H34 UNL     1      -0.991   0.233  -3.381  1.00  0.00           H  
HETATM   79  H35 UNL     1       0.470  -2.448  -2.999  1.00  0.00           H  
HETATM   80  H36 UNL     1      -0.287  -1.867  -4.527  1.00  0.00           H  
HETATM   81  H37 UNL     1       1.104  -0.006  -4.330  1.00  0.00           H  
HETATM   82  H38 UNL     1      -2.788  -0.773  -2.113  1.00  0.00           H  
HETATM   83  H39 UNL     1      -2.424  -1.620  -3.642  1.00  0.00           H  
HETATM   84  H40 UNL     1      -2.455  -4.833  -0.349  1.00  0.00           H  
HETATM   85  H41 UNL     1      -0.663  -4.798  -0.482  1.00  0.00           H  
HETATM   86  H42 UNL     1      -1.283  -5.253   1.851  1.00  0.00           H  
HETATM   87  H43 UNL     1      -0.524  -3.603   1.689  1.00  0.00           H  
HETATM   88  H44 UNL     1      -2.584  -2.468   1.868  1.00  0.00           H  
HETATM   89  H45 UNL     1      -2.483  -3.631   3.192  1.00  0.00           H  
HETATM   90  H46 UNL     1      -4.005  -4.042   0.543  1.00  0.00           H  
HETATM   91  H47 UNL     1      -3.882  -5.271   1.870  1.00  0.00           H  
HETATM   92  H48 UNL     1      -5.030  -3.683   3.410  1.00  0.00           H  
HETATM   93  H49 UNL     1      -6.022  -4.141   1.975  1.00  0.00           H  
HETATM   94  H50 UNL     1      -4.372  -1.612   2.500  1.00  0.00           H  
HETATM   95  H51 UNL     1      -6.179  -1.774   2.570  1.00  0.00           H  
HETATM   96  H52 UNL     1      -4.290  -1.955   0.136  1.00  0.00           H  
HETATM   97  H53 UNL     1      -6.011  -2.344   0.001  1.00  0.00           H  
HETATM   98  H54 UNL     1      -5.453   0.107  -0.619  1.00  0.00           H  
HETATM   99  H55 UNL     1      -4.708   0.253   1.033  1.00  0.00           H  
HETATM  100  H56 UNL     1      -6.875   1.302   0.817  1.00  0.00           H  
HETATM  101  H57 UNL     1      -6.830   0.083   2.114  1.00  0.00           H  
HETATM  102  H58 UNL     1      -7.851  -1.586   0.291  1.00  0.00           H  
HETATM  103  H59 UNL     1      -7.932  -0.171  -0.770  1.00  0.00           H  
HETATM  104  H60 UNL     1     -10.063  -0.616   0.305  1.00  0.00           H  
HETATM  105  H61 UNL     1      -9.365  -0.353   1.952  1.00  0.00           H  
HETATM  106  H62 UNL     1      -9.452   1.825  -0.218  1.00  0.00           H  
HETATM  107  H63 UNL     1      -8.747   1.938   1.415  1.00  0.00           H  
HETATM  108  H64 UNL     1     -10.943   1.455   2.449  1.00  0.00           H  
HETATM  109  H65 UNL     1     -10.985   2.847   1.343  1.00  0.00           H  
HETATM  110  H66 UNL     1     -11.889  -0.013   0.738  1.00  0.00           H  
HETATM  111  H67 UNL     1     -12.968   1.344   1.078  1.00  0.00           H  
HETATM  112  H68 UNL     1     -12.823   0.972  -1.397  1.00  0.00           H  
HETATM  113  H69 UNL     1     -11.033   1.238  -1.349  1.00  0.00           H  
HETATM  114  H70 UNL     1     -11.411   3.532  -0.496  1.00  0.00           H  
HETATM  115  H71 UNL     1     -12.279   3.207  -2.044  1.00  0.00           H  
HETATM  116  H72 UNL     1     -13.544   3.262   0.770  1.00  0.00           H  
HETATM  117  H73 UNL     1     -14.343   2.580  -0.685  1.00  0.00           H  
HETATM  118  H74 UNL     1     -13.827   4.345  -0.668  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   10   62
CONECT   10   11   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   76   77
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   24   78
CONECT   22   23   79   80
CONECT   23   81
CONECT   24   25   82   83
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   35   96   97
CONECT   35   36   98   99
CONECT   36   37  100  101
CONECT   37   38  102  103
CONECT   38   39  104  105
CONECT   39   40  106  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44  114  115
CONECT   44  116  117  118
END

HMDB0007160
     RDKit          3D
DG(18:0/18:1(9Z)/0:0)
118117  0  0  0  0  0  0  0  0999 V2000
   14.1114   -1.9594    2.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2089   -2.4712    1.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995   -1.4197    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9023   -0.1811    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9549    0.9061    0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1087    0.4057   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1292    1.4245   -1.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    1.8818   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2020    2.8740   -0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    2.6567   -0.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2727    1.4244   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    1.5749    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070    2.4902    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    2.0394   -1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    2.9662   -1.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586    2.8952   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    1.4593   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1235    1.0432   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063    1.8571   -2.2089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -0.3047   -1.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646   -0.6760   -2.7606 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1976   -1.5469   -3.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3496   -0.8349   -3.8747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333   -1.4350   -2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460   -2.6383   -1.9244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968   -2.8671   -0.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -1.8913    0.1039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498   -4.2343   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164   -4.2368    1.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -3.5500    2.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8926   -4.1878    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1104   -3.5774    2.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2549   -2.1081    2.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988   -1.7417    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4874   -0.2493    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230    0.1947    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9507   -0.4840    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2636   -0.0666    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5241    1.4113    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8901    1.7596    1.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9838    1.0709    0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9869    1.4675   -0.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2173    2.9526   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5673    3.3215   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0737   -2.6390    3.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1491   -1.9359    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7506   -0.9556    2.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6267   -3.3282    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7351   -2.8603    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5909   -1.1515    1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5619   -1.8811    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7147    0.1739    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4076   -0.5243   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3584    1.3062    0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5809    1.7614   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5534   -0.5089   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7845    0.1778   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6898    2.2678   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4976    0.8916   -2.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8039    2.4615    0.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609    1.0576    0.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5627    3.8578   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2678    3.4745   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    1.0158   -1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9681    0.5821   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    2.0030    1.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    0.5938    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5533    3.4944    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182    2.5390    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0858    2.1342   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562    0.9885   -0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981    2.7827   -2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6264    4.0321   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065    3.5593   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6246    3.3178    0.7211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5708    0.7623    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    1.4734    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9907    0.2335   -3.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698   -2.4478   -2.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -1.8667   -4.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043   -0.0064   -4.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7882   -0.7730   -2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238   -1.6200   -3.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549   -4.8332   -0.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -4.7979   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2831   -5.2534    1.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -3.6030    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5837   -2.4677    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4833   -3.6311    3.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055   -4.0424    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -5.2712    1.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300   -3.6832    3.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218   -4.1409    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -1.6120    2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1791   -1.7735    2.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2904   -1.9552    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0112   -2.3439    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534    0.1071   -0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7079    0.2529    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750    1.3024    0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8302    0.0832    2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8508   -1.5860    0.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9324   -0.1714   -0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0626   -0.6163    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3653   -0.3529    1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4522    1.8252   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7471    1.9379    1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9426    1.4549    2.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9847    2.8468    1.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8892   -0.0132    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9684    1.3440    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8235    0.9724   -1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0331    1.2382   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4111    3.5319   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2789    3.2067   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5437    3.2617    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3428    2.5798   -0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8273    4.3447   -0.6680 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  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
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 15 16  1  0
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 17 18  1  0
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 18 20  1  0
 20 21  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Octadecanoyl-2-(9Z-octadecenoyl)-sn-glycerol	ChEBI
DG (18:0/18:1(N-9)/0:0)	ChEBI
sn-SODG	MeSH
DAG(36:1)	Lipid Annotator, HMDB
Diacylglycerol(36:1)	Lipid Annotator, HMDB
DAG(18:0/18:1)	Lipid Annotator, HMDB
Diglyceride	Lipid Annotator, HMDB
Diacylglycerol(18:0/18:1)	Lipid Annotator, HMDB
DG(18:0/18:1(9Z)/0:0)	Lipid Annotator
Diacylglycerol	Lipid Annotator, HMDB
1-stearoyl-2-oleoyl-sn-glycerol	Lipid Annotator, HMDB
DG(18:0/18:1)	Lipid Annotator, HMDB
DG(36:1)	Lipid Annotator, HMDB

Chemical Formula

C₃₉H₇₄O₅

Average Molecular Weight

623.0019

Monoisotopic Molecular Weight

622.553625478

IUPAC Name

(2S)-1-hydroxy-3-(octadecanoyloxy)propan-2-yl (9Z)-octadec-9-enoate

Traditional Name

α-oleo-β-stearin

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C39H74O5/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/h18,20,37,40H,3-17,19,21-36H2,1-2H3/b20-18-/t37-/m0/s1

InChI Key

SAEPUUXWQQNLGN-LVVMQYBKSA-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