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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (131)transporters (1) Show 132 proteins XML

enzymes (131)transporters (1) Show 132 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-05-19 05:55:25 UTC

Update Date

2022-11-30 19:16:37 UTC

HMDB ID

HMDB0094367

Secondary Accession Numbers

HMDB94367

Metabolite Identification

Common Name

DG(21:0/21:0/0:0)

Description

DG(21:0/21:0/0:0) belongs to the family of Diacylglycerols. These are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. DG(21:0/21:0/0:0) is also a substrate of diacylglycerol kinase. It is involved in the phospholipid metabolic pathway.

Structure

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


  Mrv1652308101901042D          

 51 50  0  0  1  0            999 V2000
  -15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1098    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3953    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6808    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9663    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2519    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4691    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5374    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8229    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0401    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3257    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3940    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6112    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6795    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8967    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9650    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9637    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5348    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    8.2717    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7520    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    7.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8203    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    8.6842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 39 37  1  0  0  0  0
 40 38  1  0  0  0  0
 43 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 39  1  0  0  0  0
 45 40  1  0  0  0  0
 46 41  1  0  0  0  0
 47 44  2  0  0  0  0
 48 45  2  0  0  0  0
 49 42  1  0  0  0  0
 49 44  1  0  0  0  0
 43 50  1  1  0  0  0
 50 45  1  0  0  0  0
 43 51  1  1  0  0  0
M  END

HMDB0094367
     RDKit          3D
DG(21:0/21:0/0:0)
138137  0  0  0  0  0  0  0  0999 V2000
  -16.7303    2.0233   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1633    2.8984   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7778    2.6232   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5047    1.3233    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7165    0.0706   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3963   -1.1387    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9224   -1.0749    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5710   -2.2728    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1629   -2.3670    1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6509   -1.3188    2.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5671    0.0754    2.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7870    0.5896    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3377    0.4890    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5553   -0.7446    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6635   -1.5694   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1858   -0.8560   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7820   -0.4531   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -1.4555   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -2.4295   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -1.9938    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -1.1970    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -0.8728   -0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -0.7843    1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -0.0374    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445   -0.7625    1.1927 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4195   -2.1936    1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -2.9214    0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.0396    1.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.6502    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    0.5859   -0.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    1.3893    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    2.2468   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    1.6896   -2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060    0.7097   -2.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    1.0328   -2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    1.2190   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048   -0.0036   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6847   -1.1546   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0700   -0.8191   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9461   -0.4384   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3823   -0.0981   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4070    1.0456   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6873    1.4379   -2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8575    1.8658   -1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5219    0.8950   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7721    1.5590    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4133    0.5392    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5717    0.0176    2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4451   -0.9908    2.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6561   -0.2882    3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4727    1.3398   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9482    1.5562   -2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3425    2.7103   -2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3013    3.9881   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8153    2.7761   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4741    3.4903    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1102    2.7900   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4234    1.4102    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0723    1.2588    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7534   -0.0366   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9698    0.0578   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9934   -1.1729    1.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5116   -2.0552   -0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8788   -0.2053    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3214   -1.0331   -0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1970   -2.2252    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9205   -3.2177    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4992   -2.5053    0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0160   -3.3952    2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2611   -1.4101    3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6496   -1.6823    3.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4821    0.7199    2.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9948    0.5377    3.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2309    0.1169    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0317    1.7064    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8554    1.2840    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0333    0.9962    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7383   -1.4037    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4681   -0.4182    1.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2379   -2.5553    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7629   -1.7731   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8522    0.0643   -1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950   -1.4421   -2.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7398    0.1632   -2.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5498    0.3516   -0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0315   -2.0915   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821   -0.9789   -1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4739   -3.0263   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094   -3.2893   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -1.5889    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4869   -2.9608    1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    0.1510    2.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988    0.9204    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0767   -0.7135    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -2.2763    2.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650   -2.6807    1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361   -3.4387    0.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962    2.0827    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1715    0.7220    0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4497    3.0440   -0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    2.9399   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    1.4167   -2.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028    2.6192   -2.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912    0.4129   -3.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6865   -0.2940   -1.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599    0.2882   -3.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3630    2.0032   -3.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.5413   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4824    2.0181   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6025    0.2577    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390   -0.3637    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0407   -1.5186   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7220   -2.0026   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4545   -1.7726   -1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652308101901042D          

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M  END
> <DATABASE_ID>
HMDB0094367

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,46H,3-42H2,1-2H3/t43-/m0/s1

> <INCHI_KEY>
PALXRFBPSNIFEK-QLKFWGTOSA-N

> <FORMULA>
C45H88O5

> <MOLECULAR_WEIGHT>
709.194

> <EXACT_MASS>
708.663175934

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
98.05022513634438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl henicosanoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
16.448780432

> <ALOGPS_LOGS>
-7.72

> <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>
213.70890000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl henicosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094367
     RDKit          3D
DG(21:0/21:0/0:0)
138137  0  0  0  0  0  0  0  0999 V2000
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    9.0445   -0.1007   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8252    0.2598    0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9344   -0.9731   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8791    1.9254   -1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7129    0.8413   -2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0239    0.6085   -3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4200    2.2624   -3.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6626    2.1365   -2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7147    2.8742   -1.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9450    0.0621   -1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9584    0.5443    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4744    1.8847   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
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   16.7098   -0.3338    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6939   -0.5868    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7993   -1.3849    3.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6474   -1.8359    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8800   -0.6490    4.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5168   -0.5427    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5186    0.8109    3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 10-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-AUG-19         0                                  
HETATM    1  C   UNK     0     -28.077  14.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.938  15.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -26.744  15.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.605  14.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.410  14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.271  15.441   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -24.076  15.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.937  14.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.743  14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.604  15.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.409  15.441   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.270  14.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.075  14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.936  15.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.742  15.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.603  14.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.408  14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.269  15.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.074  15.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.935  14.671   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.741  14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.601  15.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.407  15.441   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.268  14.671   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.073  14.671   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.934  15.441   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.739  15.441   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.600  14.671   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.406  14.671   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.267  15.441   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.072  15.441   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.933  14.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.738  14.671   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.599  15.441   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.405  15.441   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.266  14.671   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.071  14.671   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.932  15.441   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.737  15.441   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.598  14.671   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.597  16.981   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.264  14.671   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.597  15.441   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.404  14.671   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.265  15.441   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.931  17.751   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.404  13.131   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.265  16.981   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.070  15.441   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.931  14.671   0.000  0.00  0.00           O+0
HETATM   51  H   UNK     0       1.264  16.211   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   37                                                       
CONECT   36   34   38                                                       
CONECT   37   35   39                                                       
CONECT   38   36   40                                                       
CONECT   39   37   44                                                       
CONECT   40   38   45                                                       
CONECT   41   43   46                                                       
CONECT   42   43   49                                                       
CONECT   43   41   42   50   51                                             
CONECT   44   39   47   49                                                  
CONECT   45   40   48   50                                                  
CONECT   46   41                                                            
CONECT   47   44                                                            
CONECT   48   45                                                            
CONECT   49   42   44                                                       
CONECT   50   43   45                                                       
CONECT   51   43                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

COMPND    HMDB0094367
HETATM    1  C1  UNL     1     -16.730   2.023  -2.148  1.00  0.00           C  
HETATM    2  C2  UNL     1     -16.163   2.898  -1.081  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.778   2.623  -0.640  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.505   1.323   0.008  1.00  0.00           C  
HETATM    5  C5  UNL     1     -14.717   0.071  -0.742  1.00  0.00           C  
HETATM    6  C6  UNL     1     -14.396  -1.139   0.101  1.00  0.00           C  
HETATM    7  C7  UNL     1     -12.922  -1.075   0.531  1.00  0.00           C  
HETATM    8  C8  UNL     1     -12.571  -2.273   1.344  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.163  -2.367   1.772  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.651  -1.319   2.661  1.00  0.00           C  
HETATM   11  C11 UNL     1     -10.567   0.075   2.307  1.00  0.00           C  
HETATM   12  C12 UNL     1      -9.787   0.590   1.162  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.338   0.489   1.209  1.00  0.00           C  
HETATM   14  C14 UNL     1      -7.555  -0.745   1.172  1.00  0.00           C  
HETATM   15  C15 UNL     1      -7.664  -1.569  -0.098  1.00  0.00           C  
HETATM   16  C16 UNL     1      -7.186  -0.856  -1.298  1.00  0.00           C  
HETATM   17  C17 UNL     1      -5.782  -0.453  -1.446  1.00  0.00           C  
HETATM   18  C18 UNL     1      -4.723  -1.456  -1.573  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.363  -2.430  -0.558  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.856  -1.994   0.765  1.00  0.00           C  
HETATM   21  C21 UNL     1      -2.618  -1.197   0.609  1.00  0.00           C  
HETATM   22  O1  UNL     1      -2.110  -0.873  -0.481  1.00  0.00           O  
HETATM   23  O2  UNL     1      -1.982  -0.784   1.767  1.00  0.00           O  
HETATM   24  C22 UNL     1      -0.821  -0.037   1.878  1.00  0.00           C  
HETATM   25  C23 UNL     1       0.345  -0.763   1.193  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.419  -2.194   1.597  1.00  0.00           C  
HETATM   27  O3  UNL     1       1.340  -2.921   0.873  1.00  0.00           O  
HETATM   28  O4  UNL     1       1.537  -0.040   1.322  1.00  0.00           O  
HETATM   29  C25 UNL     1       2.114   0.650   0.253  1.00  0.00           C  
HETATM   30  O5  UNL     1       1.474   0.586  -0.829  1.00  0.00           O  
HETATM   31  C26 UNL     1       3.388   1.389   0.438  1.00  0.00           C  
HETATM   32  C27 UNL     1       3.673   2.247  -0.737  1.00  0.00           C  
HETATM   33  C28 UNL     1       3.805   1.690  -2.066  1.00  0.00           C  
HETATM   34  C29 UNL     1       4.806   0.710  -2.495  1.00  0.00           C  
HETATM   35  C30 UNL     1       6.237   1.033  -2.457  1.00  0.00           C  
HETATM   36  C31 UNL     1       6.937   1.219  -1.185  1.00  0.00           C  
HETATM   37  C32 UNL     1       7.005  -0.004  -0.288  1.00  0.00           C  
HETATM   38  C33 UNL     1       7.685  -1.155  -1.000  1.00  0.00           C  
HETATM   39  C34 UNL     1       9.070  -0.819  -1.475  1.00  0.00           C  
HETATM   40  C35 UNL     1       9.946  -0.438  -0.338  1.00  0.00           C  
HETATM   41  C36 UNL     1      11.382  -0.098  -0.771  1.00  0.00           C  
HETATM   42  C37 UNL     1      11.407   1.046  -1.697  1.00  0.00           C  
HETATM   43  C38 UNL     1      12.687   1.438  -2.278  1.00  0.00           C  
HETATM   44  C39 UNL     1      13.857   1.866  -1.530  1.00  0.00           C  
HETATM   45  C40 UNL     1      14.522   0.895  -0.623  1.00  0.00           C  
HETATM   46  C41 UNL     1      15.772   1.559   0.020  1.00  0.00           C  
HETATM   47  C42 UNL     1      16.413   0.539   0.905  1.00  0.00           C  
HETATM   48  C43 UNL     1      15.572   0.018   2.018  1.00  0.00           C  
HETATM   49  C44 UNL     1      16.445  -0.991   2.784  1.00  0.00           C  
HETATM   50  C45 UNL     1      17.656  -0.288   3.301  1.00  0.00           C  
HETATM   51  H1  UNL     1     -17.473   1.340  -1.724  1.00  0.00           H  
HETATM   52  H2  UNL     1     -15.948   1.556  -2.773  1.00  0.00           H  
HETATM   53  H3  UNL     1     -17.342   2.710  -2.818  1.00  0.00           H  
HETATM   54  H4  UNL     1     -16.301   3.988  -1.335  1.00  0.00           H  
HETATM   55  H5  UNL     1     -16.815   2.776  -0.154  1.00  0.00           H  
HETATM   56  H6  UNL     1     -14.474   3.490   0.040  1.00  0.00           H  
HETATM   57  H7  UNL     1     -14.110   2.790  -1.543  1.00  0.00           H  
HETATM   58  H8  UNL     1     -13.423   1.410   0.376  1.00  0.00           H  
HETATM   59  H9  UNL     1     -15.072   1.259   0.980  1.00  0.00           H  
HETATM   60  H10 UNL     1     -15.753  -0.037  -1.152  1.00  0.00           H  
HETATM   61  H11 UNL     1     -13.970   0.058  -1.593  1.00  0.00           H  
HETATM   62  H12 UNL     1     -14.993  -1.173   1.036  1.00  0.00           H  
HETATM   63  H13 UNL     1     -14.512  -2.055  -0.472  1.00  0.00           H  
HETATM   64  H14 UNL     1     -12.879  -0.205   1.201  1.00  0.00           H  
HETATM   65  H15 UNL     1     -12.321  -1.033  -0.372  1.00  0.00           H  
HETATM   66  H16 UNL     1     -13.197  -2.225   2.279  1.00  0.00           H  
HETATM   67  H17 UNL     1     -12.920  -3.218   0.837  1.00  0.00           H  
HETATM   68  H18 UNL     1     -10.499  -2.505   0.856  1.00  0.00           H  
HETATM   69  H19 UNL     1     -11.016  -3.395   2.274  1.00  0.00           H  
HETATM   70  H20 UNL     1     -11.261  -1.410   3.682  1.00  0.00           H  
HETATM   71  H21 UNL     1      -9.650  -1.682   3.073  1.00  0.00           H  
HETATM   72  H22 UNL     1     -11.482   0.720   2.433  1.00  0.00           H  
HETATM   73  H23 UNL     1      -9.995   0.538   3.288  1.00  0.00           H  
HETATM   74  H24 UNL     1     -10.231   0.117   0.221  1.00  0.00           H  
HETATM   75  H25 UNL     1     -10.032   1.706   1.002  1.00  0.00           H  
HETATM   76  H26 UNL     1      -7.855   1.284   0.497  1.00  0.00           H  
HETATM   77  H27 UNL     1      -8.033   0.996   2.214  1.00  0.00           H  
HETATM   78  H28 UNL     1      -7.738  -1.404   2.021  1.00  0.00           H  
HETATM   79  H29 UNL     1      -6.468  -0.418   1.276  1.00  0.00           H  
HETATM   80  H30 UNL     1      -7.238  -2.555   0.115  1.00  0.00           H  
HETATM   81  H31 UNL     1      -8.763  -1.773  -0.279  1.00  0.00           H  
HETATM   82  H32 UNL     1      -7.852   0.064  -1.411  1.00  0.00           H  
HETATM   83  H33 UNL     1      -7.495  -1.442  -2.238  1.00  0.00           H  
HETATM   84  H34 UNL     1      -5.740   0.163  -2.416  1.00  0.00           H  
HETATM   85  H35 UNL     1      -5.550   0.352  -0.684  1.00  0.00           H  
HETATM   86  H36 UNL     1      -5.032  -2.092  -2.501  1.00  0.00           H  
HETATM   87  H37 UNL     1      -3.782  -0.979  -1.982  1.00  0.00           H  
HETATM   88  H38 UNL     1      -3.474  -3.026  -1.006  1.00  0.00           H  
HETATM   89  H39 UNL     1      -5.109  -3.289  -0.457  1.00  0.00           H  
HETATM   90  H40 UNL     1      -4.556  -1.589   1.479  1.00  0.00           H  
HETATM   91  H41 UNL     1      -3.487  -2.961   1.269  1.00  0.00           H  
HETATM   92  H42 UNL     1      -0.598   0.151   2.928  1.00  0.00           H  
HETATM   93  H43 UNL     1      -0.999   0.920   1.302  1.00  0.00           H  
HETATM   94  H44 UNL     1       0.077  -0.713   0.098  1.00  0.00           H  
HETATM   95  H45 UNL     1       0.613  -2.276   2.697  1.00  0.00           H  
HETATM   96  H46 UNL     1      -0.565  -2.681   1.441  1.00  0.00           H  
HETATM   97  H47 UNL     1       0.936  -3.439   0.150  1.00  0.00           H  
HETATM   98  H48 UNL     1       3.196   2.083   1.325  1.00  0.00           H  
HETATM   99  H49 UNL     1       4.171   0.722   0.781  1.00  0.00           H  
HETATM  100  H50 UNL     1       4.450   3.044  -0.484  1.00  0.00           H  
HETATM  101  H51 UNL     1       2.729   2.940  -0.796  1.00  0.00           H  
HETATM  102  H52 UNL     1       2.766   1.417  -2.478  1.00  0.00           H  
HETATM  103  H53 UNL     1       4.003   2.619  -2.757  1.00  0.00           H  
HETATM  104  H54 UNL     1       4.491   0.413  -3.568  1.00  0.00           H  
HETATM  105  H55 UNL     1       4.687  -0.294  -1.976  1.00  0.00           H  
HETATM  106  H56 UNL     1       6.760   0.288  -3.136  1.00  0.00           H  
HETATM  107  H57 UNL     1       6.363   2.003  -3.040  1.00  0.00           H  
HETATM  108  H58 UNL     1       7.994   1.541  -1.393  1.00  0.00           H  
HETATM  109  H59 UNL     1       6.482   2.018  -0.585  1.00  0.00           H  
HETATM  110  H60 UNL     1       7.602   0.258   0.604  1.00  0.00           H  
HETATM  111  H61 UNL     1       6.039  -0.364   0.054  1.00  0.00           H  
HETATM  112  H62 UNL     1       7.041  -1.519  -1.838  1.00  0.00           H  
HETATM  113  H63 UNL     1       7.722  -2.003  -0.288  1.00  0.00           H  
HETATM  114  H64 UNL     1       9.454  -1.773  -1.956  1.00  0.00           H  
HETATM  115  H65 UNL     1       9.045  -0.101  -2.324  1.00  0.00           H  
HETATM  116  H66 UNL     1      10.062  -1.306   0.338  1.00  0.00           H  
HETATM  117  H67 UNL     1       9.585   0.412   0.254  1.00  0.00           H  
HETATM  118  H68 UNL     1      11.825   0.260   0.208  1.00  0.00           H  
HETATM  119  H69 UNL     1      11.934  -0.973  -1.082  1.00  0.00           H  
HETATM  120  H70 UNL     1      10.879   1.925  -1.214  1.00  0.00           H  
HETATM  121  H71 UNL     1      10.713   0.841  -2.588  1.00  0.00           H  
HETATM  122  H72 UNL     1      13.024   0.609  -3.005  1.00  0.00           H  
HETATM  123  H73 UNL     1      12.420   2.262  -3.058  1.00  0.00           H  
HETATM  124  H74 UNL     1      14.663   2.136  -2.306  1.00  0.00           H  
HETATM  125  H75 UNL     1      13.715   2.874  -1.024  1.00  0.00           H  
HETATM  126  H76 UNL     1      14.945   0.062  -1.240  1.00  0.00           H  
HETATM  127  H77 UNL     1      13.958   0.544   0.238  1.00  0.00           H  
HETATM  128  H78 UNL     1      16.474   1.885  -0.751  1.00  0.00           H  
HETATM  129  H79 UNL     1      15.371   2.391   0.637  1.00  0.00           H  
HETATM  130  H80 UNL     1      17.323   0.991   1.370  1.00  0.00           H  
HETATM  131  H81 UNL     1      16.710  -0.334   0.272  1.00  0.00           H  
HETATM  132  H82 UNL     1      15.181   0.802   2.692  1.00  0.00           H  
HETATM  133  H83 UNL     1      14.694  -0.587   1.699  1.00  0.00           H  
HETATM  134  H84 UNL     1      15.799  -1.385   3.605  1.00  0.00           H  
HETATM  135  H85 UNL     1      16.647  -1.836   2.116  1.00  0.00           H  
HETATM  136  H86 UNL     1      17.880  -0.649   4.329  1.00  0.00           H  
HETATM  137  H87 UNL     1      18.517  -0.543   2.641  1.00  0.00           H  
HETATM  138  H88 UNL     1      17.519   0.811   3.380  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8   64   65
CONECT    8    9   66   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   82   83
CONECT   17   18   84   85
CONECT   18   19   86   87
CONECT   19   20   88   89
CONECT   20   21   90   91
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   92   93
CONECT   25   26   28   94
CONECT   26   27   95   96
CONECT   27   97
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35  104  105
CONECT   35   36  106  107
CONECT   36   37  108  109
CONECT   37   38  110  111
CONECT   38   39  112  113
CONECT   39   40  114  115
CONECT   40   41  116  117
CONECT   41   42  118  119
CONECT   42   43  120  121
CONECT   43   44  122  123
CONECT   44   45  124  125
CONECT   45   46  126  127
CONECT   46   47  128  129
CONECT   47   48  130  131
CONECT   48   49  132  133
CONECT   49   50  134  135
CONECT   50  136  137  138
END

HMDB0094367
     RDKit          3D
DG(21:0/21:0/0:0)
138137  0  0  0  0  0  0  0  0999 V2000
  -16.7303    2.0233   -2.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1633    2.8984   -1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7778    2.6232   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5047    1.3233    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7165    0.0706   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3963   -1.1387    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9224   -1.0749    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5710   -2.2728    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1629   -2.3670    1.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6509   -1.3188    2.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5671    0.0754    2.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7870    0.5896    1.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3377    0.4890    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5553   -0.7446    1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6635   -1.5694   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1858   -0.8560   -1.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7820   -0.4531   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7229   -1.4555   -1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -2.4295   -0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8558   -1.9938    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185   -1.1970    0.6093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100   -0.8728   -0.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -0.7843    1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207   -0.0374    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3445   -0.7625    1.1927 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4195   -2.1936    1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -2.9214    0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5372   -0.0396    1.3219 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.6502    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4740    0.5859   -0.8286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878    1.3893    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6726    2.2468   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055    1.6896   -2.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8060    0.7097   -2.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    1.0328   -2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9369    1.2190   -1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048   -0.0036   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6847   -1.1546   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0700   -0.8191   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9461   -0.4384   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3823   -0.0981   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4070    1.0456   -1.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6873    1.4379   -2.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8575    1.8658   -1.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5219    0.8950   -0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7721    1.5590    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4133    0.5392    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5717    0.0176    2.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4451   -0.9908    2.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6561   -0.2882    3.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4727    1.3398   -1.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9482    1.5562   -2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3425    2.7103   -2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3013    3.9881   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8153    2.7761   -0.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4741    3.4903    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1102    2.7900   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4234    1.4102    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0723    1.2588    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.9698    0.0578   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.1970   -2.2252    2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.2611   -1.4101    3.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5186    0.8109    3.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-heneicosyloyl-2-heneicosyloyl-sn-glycerol	SMPDB, HMDB
DG(42:0)	SMPDB, HMDB
Dag(21:0/21:0/0:0)	SMPDB, HMDB
Dag(42:0)	SMPDB, HMDB
Diacylglycerol(21:0/21:0/0:0)	SMPDB, HMDB
Diacylglycerol(42:0)	SMPDB, HMDB
Diacylglycerol	SMPDB, HMDB
Diglyceride	SMPDB, HMDB
DG(21:0/21:0/0:0)	SMPDB
1,2-diheneicosyloyl-rac-glycerol	Lipid Annotator, HMDB
DAG(21:0/21:0)	Lipid Annotator, HMDB
DAG(42:0)	Lipid Annotator
DG(42:0)	Lipid Annotator
Diacylglycerol(21:0/21:0)	Lipid Annotator, HMDB
DG(21:0/21:0)	Lipid Annotator, HMDB
Diacylglycerol	Lipid Annotator
Diacylglycerol(42:0)	Lipid Annotator

Chemical Formula

C₄₅H₈₈O₅

Average Molecular Weight

709.194

Monoisotopic Molecular Weight

708.663175934

IUPAC Name

(2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl henicosanoate

Traditional Name

(2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl henicosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C45H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,46H,3-42H2,1-2H3/t43-/m0/s1

InChI Key

PALXRFBPSNIFEK-QLKFWGTOSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerols (LMGL02010243 )

Ontology

Physiological effect

Health effect

Metabolic syndrome (HMDB: HMDB0094367)
Lipotoxicity (HMDB: HMDB0094367)

Disposition

Biological location

Cell membrane (HMDB: HMDB0094367)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0094367)

Source

Endogenous

Endogenous (HMDB: HMDB0094367)

Animal

Animal (HMDB: HMDB0094367)

Exogenous

Food

Food (HMDB: HMDB0094367)

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0094367)

Biochemical pathway

De Novo Triacylglycerol Biosynthesis (HMDB: HMDB0094367)

Metabolic pathway

De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/13:0) (PathBank: SMP0026302)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/10:0) (PathBank: SMP0026309)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/8:0) (PathBank: SMP0026313)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/14:0) (PathBank: SMP0026369)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/12:0) (PathBank: SMP0026370)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/15:0) (PathBank: SMP0026395)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/16:0) (PathBank: SMP0026411)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/19:0) (PathBank: SMP0026427)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/17:0) (PathBank: SMP0026457)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/18:0) (PathBank: SMP0026468)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/20:0) (PathBank: SMP0026471)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/22:0) (PathBank: SMP0026472)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/a-13:0) (PathBank: SMP0035467)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/a-15:0) (PathBank: SMP0035468)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/a-17:0) (PathBank: SMP0035469)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/a-21:0) (PathBank: SMP0035470)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/a-25:0) (PathBank: SMP0035471)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/i-12:0) (PathBank: SMP0035472)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/i-13:0) (PathBank: SMP0035473)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/i-14:0) (PathBank: SMP0035474)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/i-15:0) (PathBank: SMP0035475)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/i-16:0) (PathBank: SMP0035476)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/i-17:0) (PathBank: SMP0035477)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/i-18:0) (PathBank: SMP0035478)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/i-19:0) (PathBank: SMP0035479)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/i-20:0) (PathBank: SMP0035480)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/i-21:0) (PathBank: SMP0035481)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/i-22:0) (PathBank: SMP0035482)
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/i-24:0) (PathBank: SMP0035483)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0094367)

Role

Biological role

Energy source (HMDB: HMDB0094367)

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
logP	10.72	ALOGPS
logP	16.45	ChemAxon
logS	-7.7	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	44	ChemAxon
Refractivity	213.71 m³·mol⁻¹	ChemAxon
Polarizability	98.05 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]+	276.056	31661259
DarkChem	[M-H]-	260.533	31661259
DeepCCS	[M+H]+	272.392	30932474
DeepCCS	[M-H]-	270.034	30932474
DeepCCS	[M-2H]-	303.462	30932474
DeepCCS	[M+Na]+	278.689	30932474
AllCCS	[M+H]+	294.8	32859911
AllCCS	[M+H-H2O]+	294.6	32859911
AllCCS	[M+NH4]+	294.9	32859911
AllCCS	[M+Na]+	294.9	32859911
AllCCS	[M-H]-	274.6	32859911
AllCCS	[M+Na-2H]-	278.4	32859911
AllCCS	[M+HCOO]-	282.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DG(21:0/21:0/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC	4120.9	Standard polar	33892256
DG(21:0/21:0/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC	4544.9	Standard non polar	33892256
DG(21:0/21:0/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC	5079.2	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(21:0/21:0/0:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DG(21:0/21:0/0:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 10V, Positive-QTOF	splash10-004i-0000000900-f16dd6f166eeb6d549a7	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 20V, Positive-QTOF	splash10-001l-0009006300-88fb5a83a1b9549878b5	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 40V, Positive-QTOF	splash10-003r-0009001700-4b14fb6483bb3f3b366e	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 10V, Negative-QTOF	splash10-0a4i-1009000700-bf26c3f6f1f4184545d3	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 20V, Negative-QTOF	splash10-056r-1009000000-bd3b2a4d22be94bafc91	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 40V, Negative-QTOF	splash10-056r-0009000000-58a0643ac1d6efe0dcdc	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 10V, Positive-QTOF	splash10-004i-0000000900-8a0fc0e6abee337f435d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 20V, Positive-QTOF	splash10-001l-0009006300-a4a9ae96f3cb69352172	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 40V, Positive-QTOF	splash10-003r-0009001700-94729d5ecd3cb22adb47	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 10V, Positive-QTOF	splash10-001i-0000000900-4f4c18e44afe1a6526ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 20V, Positive-QTOF	splash10-001i-0000000900-4f4c18e44afe1a6526ac	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 40V, Positive-QTOF	splash10-0a4i-0001900100-1e3fb6c0a0b6fc630ed9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 10V, Positive-QTOF	splash10-0a59-1009101500-68dd50d7c1368dd0324b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 20V, Positive-QTOF	splash10-0a59-1119001000-e8ecc3ba5b2de6fb081b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(21:0/21:0/0:0) 40V, Positive-QTOF	splash10-0a4i-6409000000-9e0d4c68eec7e489573c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/13:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/10:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/8:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/14:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(21:0/21:0/12:0)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB066323

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9543908

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
Lopez-Lopez A, Lopez-Sabater MC, Campoy-Folgoso C, Rivero-Urgell M, Castellote-Bargallo AI: Fatty acid and sn-2 fatty acid composition in human milk from Granada (Spain) and in infant formulas. Eur J Clin Nutr. 2002 Dec;56(12):1242-54. [PubMed:12494309 ]
Jenkins B, West JA, Koulman A: A review of odd-chain fatty acid metabolism and the role of pentadecanoic Acid (c15:0) and heptadecanoic Acid (c17:0) in health and disease. Molecules. 2015 Jan 30;20(2):2425-44. doi: 10.3390/molecules20022425. [PubMed:25647578 ]
Kingsbury KJ, Morgan DM: The analysis of the fatty acids of normal human depot fat by gas-liquid chromatography. Biochem J. 1964 Jan;90(1):140-7. [PubMed:5832283 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 132 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 132 proteins in total.

Show all enzymes and transporters

Showing metabocard for DG(21:0/21:0/0:0) (HMDB0094367)

MOL for HMDB0094367 (DG(21:0/21:0/0:0))

3D MOL for HMDB0094367 (DG(21:0/21:0/0:0))

3D SDF for HMDB0094367 (DG(21:0/21:0/0:0))

3D-SDF for HMDB0094367 (DG(21:0/21:0/0:0))

PDB for HMDB0094367 (DG(21:0/21:0/0:0))

3D PDB for HMDB0094367 (DG(21:0/21:0/0:0))

SMILES for HMDB0094367 (DG(21:0/21:0/0:0))

INCHI for HMDB0094367 (DG(21:0/21:0/0:0))

Structure for HMDB0094367 (DG(21:0/21:0/0:0))

3D Structure for HMDB0094367 (DG(21:0/21:0/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Transporters