MiMeDB: Showing metabocard for DG(22:0/20:0/0:0) (MMDBc0060222)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2023-02-03 21:30:59 UTC

Update Date

2023-02-03 21:30:59 UTC

Metabolite ID

MMDBc0060222

Metabolite Identification

Common Name

DG(22:0/20:0/0:0)

Description

DG(22:0/20:0/0:0) 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(22:0/20:0/0:0) 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


  Mrv1652303302019542D          

 51 50  0  0  1  0            999 V2000
   21.2010   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5259   -3.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8508   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8762   -3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1757   -3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9991   -4.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1137   -4.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7454   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4598   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1743   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8888   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6032   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3178   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0322   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7467   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4612   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4612   -2.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4241   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1385   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8530   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5675   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2820   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9964   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7110   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4254   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1399   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8544   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5688   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2833   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9978   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7123   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4268   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1412   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8557   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5702   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2846   -5.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2846   -5.8584    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  5  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50  6  1  0  0  0  0
 50 51  2  0  0  0  0
M  END

HMDB0007600
     RDKit          3D
DG(22:0/20:0/0:0)
138137  0  0  0  0  0  0  0  0999 V2000
   15.6854    2.5999    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800    1.4452   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8587    0.1419    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6400   -0.4013    1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2878   -0.6814    2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4247    0.5103    2.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0451    0.1400    2.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3177   -0.8174    1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1833   -0.1979    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4807   -1.0217   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0432   -1.3605   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499   -2.1891   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145   -2.5643   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133   -1.3821   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -1.7377   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -2.5538    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -3.0026    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -2.0834    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -1.0296    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -1.4775   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -0.2031   -2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.5540   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -0.1124   -0.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304    1.8808   -1.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881    2.7583   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    2.7412    0.2789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2656    2.8933    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    4.0873    0.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    1.4964    0.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    1.4817    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    2.6581    1.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    0.2746    1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001   -0.5318    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    0.1131   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905    1.2403   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0306    1.8317   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5632    0.8526   -3.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5763    1.4577   -4.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7689    2.0781   -3.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7779    1.3221   -2.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3993    0.6080   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6656    0.0277   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3183   -0.9303   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5579   -1.5861   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5299   -2.4919   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1177   -1.9704    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9285   -0.7967    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4321   -0.3167    2.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2375    0.8789    3.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7265    1.3277    4.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7359    2.2773    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6531    3.0650    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9215    3.4151    0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2434    1.4600   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8344    1.7170   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9733    0.2097    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4546   -0.6131   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2122   -1.3938    1.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1730    0.2326    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8087   -1.4639    1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3560   -1.2102    3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2850    1.1841    1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8847    1.1081    3.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2253   -0.4035    3.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4674    1.0439    3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8477   -1.7648    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2897   -0.9202    2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7833    0.8493    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382   -0.0376    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0364   -1.9761   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730   -0.4511   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5181   -0.4119    0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9732   -1.9528    0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5546   -1.6373   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0390   -3.1356   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9498   -3.2102   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917   -3.2230   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2099   -0.8292   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3742   -0.7073   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4547   -2.4075   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140   -0.7857   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0111   -3.4876    0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339   -2.0154    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -3.7375   -0.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -3.7034    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679   -1.6148    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -2.7314    1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -0.1421    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5462   -0.5495    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9497   -1.9968   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -2.1100   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6742   -0.4215   -3.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    0.4887   -2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0133    3.8089   -1.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    2.5999   -1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    3.6129    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    2.0222    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5297    2.8102    2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    4.5873    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5720   -0.3729    2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    0.5994    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -1.0327   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1606   -1.4387    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3909    0.4843    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8819   -0.7028   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093    2.0172   -0.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2266    0.7821   -2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5544    2.7050   -2.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8697    2.2812   -1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8750   -0.0730   -2.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6615    0.6396   -3.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8906    0.7145   -4.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0044    2.2345   -4.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3511    2.5881   -4.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4393    2.9936   -3.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652303302019542D          

 51 50  0  0  1  0            999 V2000
   21.2010   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5259   -3.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.8508   -3.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8762   -3.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1137   -4.6506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4572   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8861   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6006   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0296   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7440   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4585   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8874   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6019   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3164   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0309   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4598   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7467   -3.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4612   -3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7096   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
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  2  6  1  6  0  0  0
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  9 10  1  0  0  0  0
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 29  5  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50  6  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0060222

> <DATABASE_NAME>
MIME

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

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

> <INCHI_KEY>
CMDNHCVFGARJSP-QLKFWGTOSA-N

> <FORMULA>
C45H88O5

> <MOLECULAR_WEIGHT>
709.1772

> <EXACT_MASS>
708.663175926

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
96.82952206342874

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-(icosanoyloxy)propyl docosanoate

> <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>
213.7089

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacylglycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0007600
     RDKit          3D
DG(22:0/20:0/0:0)
138137  0  0  0  0  0  0  0  0999 V2000
   15.6854    2.5999    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800    1.4452   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8587    0.1419    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2878   -0.6814    2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4247    0.5103    2.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1133   -1.3821   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -1.7377   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -2.5538    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -3.0026    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -2.0834    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2902    0.5540   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -0.1124   -0.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304    1.8808   -1.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.4321   -0.3167    2.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2375    0.8789    3.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2434    1.4600   -0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8344    1.7170   -1.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9733    0.2097    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4674    1.0439    3.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8477   -1.7648    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2897   -0.9202    2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0364   -1.9761   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.0422   -2.1310   -2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5007   -3.0891   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7800   -3.3334   -0.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.0295    2.1994    4.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5848    1.6315    5.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 30-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAR-20         0                                  
HETATM    1  C   UNK     0      39.575  -6.443   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.315  -7.170   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.055  -6.443   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      40.836  -7.170   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      35.795  -7.170   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.332  -8.626   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      39.412  -8.681   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       6.453  -7.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.787  -6.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.121  -7.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.454  -6.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.788  -7.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.122  -6.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.455  -7.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.789  -6.400   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.123  -7.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.456  -6.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.790  -7.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.124  -6.400   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.458  -7.170   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.791  -6.400   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.125  -7.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      26.459  -6.400   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.792  -7.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      29.126  -6.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.460  -7.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.793  -6.400   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.127  -7.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.461  -6.400   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      34.461  -4.860   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.658  -8.626   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.992  -9.396   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.325  -8.626   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.659  -9.396   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.993  -8.626   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.326  -9.396   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.660  -8.626   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.994  -9.396   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.327  -8.626   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.661  -9.396   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.995  -8.626   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.328  -9.396   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.662  -8.626   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      27.996  -9.396   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.330  -8.626   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.663  -9.396   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      31.997  -8.626   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.331  -9.396   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.664  -8.626   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.998  -9.396   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      35.998 -10.936   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   29                                                       
CONECT    6    2   50                                                       
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                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    5   30                                                  
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    6   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

COMPND    HMDB0007600
HETATM    1  C1  UNL     1      15.685   2.600   0.826  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.280   1.445  -0.058  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.859   0.142   0.321  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.640  -0.401   1.667  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.288  -0.681   2.179  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.425   0.510   2.347  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.045   0.140   2.891  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.318  -0.817   1.969  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.183  -0.198   0.619  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.481  -1.022  -0.394  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.043  -1.360  -0.061  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.450  -2.189  -1.161  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.015  -2.564  -0.978  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.113  -1.382  -0.874  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.652  -1.738  -0.752  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.370  -2.554   0.435  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.004  -3.003   0.716  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.909  -2.083   1.008  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.533  -1.030   0.039  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.158  -1.477  -1.338  1.00  0.00           C  
HETATM   21  C21 UNL     1       0.876  -0.203  -2.133  1.00  0.00           C  
HETATM   22  C22 UNL     1      -0.290   0.554  -1.547  1.00  0.00           C  
HETATM   23  O1  UNL     1      -1.156  -0.112  -0.982  1.00  0.00           O  
HETATM   24  O2  UNL     1      -0.330   1.881  -1.662  1.00  0.00           O  
HETATM   25  C23 UNL     1      -1.288   2.758  -1.204  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.572   2.741   0.279  1.00  0.00           C  
HETATM   27  C25 UNL     1      -0.266   2.893   1.063  1.00  0.00           C  
HETATM   28  O3  UNL     1       0.359   4.087   0.798  1.00  0.00           O  
HETATM   29  O4  UNL     1      -2.176   1.496   0.594  1.00  0.00           O  
HETATM   30  C26 UNL     1      -3.423   1.482   1.242  1.00  0.00           C  
HETATM   31  O5  UNL     1      -3.882   2.658   1.505  1.00  0.00           O  
HETATM   32  C27 UNL     1      -4.167   0.275   1.601  1.00  0.00           C  
HETATM   33  C28 UNL     1      -4.600  -0.532   0.433  1.00  0.00           C  
HETATM   34  C29 UNL     1      -5.488   0.113  -0.547  1.00  0.00           C  
HETATM   35  C30 UNL     1      -4.990   1.240  -1.360  1.00  0.00           C  
HETATM   36  C31 UNL     1      -6.031   1.832  -2.285  1.00  0.00           C  
HETATM   37  C32 UNL     1      -6.563   0.853  -3.270  1.00  0.00           C  
HETATM   38  C33 UNL     1      -7.576   1.458  -4.192  1.00  0.00           C  
HETATM   39  C34 UNL     1      -8.769   2.078  -3.621  1.00  0.00           C  
HETATM   40  C35 UNL     1      -9.778   1.322  -2.857  1.00  0.00           C  
HETATM   41  C36 UNL     1      -9.399   0.608  -1.635  1.00  0.00           C  
HETATM   42  C37 UNL     1     -10.666   0.028  -0.951  1.00  0.00           C  
HETATM   43  C38 UNL     1     -11.318  -0.930  -1.860  1.00  0.00           C  
HETATM   44  C39 UNL     1     -12.558  -1.586  -1.407  1.00  0.00           C  
HETATM   45  C40 UNL     1     -12.530  -2.492  -0.274  1.00  0.00           C  
HETATM   46  C41 UNL     1     -12.118  -1.970   1.040  1.00  0.00           C  
HETATM   47  C42 UNL     1     -12.928  -0.797   1.505  1.00  0.00           C  
HETATM   48  C43 UNL     1     -12.432  -0.317   2.856  1.00  0.00           C  
HETATM   49  C44 UNL     1     -13.237   0.879   3.331  1.00  0.00           C  
HETATM   50  C45 UNL     1     -12.726   1.328   4.665  1.00  0.00           C  
HETATM   51  H1  UNL     1      15.736   2.277   1.881  1.00  0.00           H  
HETATM   52  H2  UNL     1      16.653   3.065   0.535  1.00  0.00           H  
HETATM   53  H3  UNL     1      14.922   3.415   0.764  1.00  0.00           H  
HETATM   54  H4  UNL     1      14.243   1.460  -0.404  1.00  0.00           H  
HETATM   55  H5  UNL     1      15.834   1.717  -1.059  1.00  0.00           H  
HETATM   56  H6  UNL     1      16.973   0.210   0.123  1.00  0.00           H  
HETATM   57  H7  UNL     1      15.455  -0.613  -0.436  1.00  0.00           H  
HETATM   58  H8  UNL     1      16.212  -1.394   1.758  1.00  0.00           H  
HETATM   59  H9  UNL     1      16.173   0.233   2.463  1.00  0.00           H  
HETATM   60  H10 UNL     1      13.809  -1.464   1.513  1.00  0.00           H  
HETATM   61  H11 UNL     1      14.356  -1.210   3.185  1.00  0.00           H  
HETATM   62  H12 UNL     1      13.285   1.184   1.524  1.00  0.00           H  
HETATM   63  H13 UNL     1      13.885   1.108   3.202  1.00  0.00           H  
HETATM   64  H14 UNL     1      12.225  -0.404   3.842  1.00  0.00           H  
HETATM   65  H15 UNL     1      11.467   1.044   3.125  1.00  0.00           H  
HETATM   66  H16 UNL     1      11.848  -1.765   1.921  1.00  0.00           H  
HETATM   67  H17 UNL     1      10.290  -0.920   2.404  1.00  0.00           H  
HETATM   68  H18 UNL     1      10.783   0.849   0.684  1.00  0.00           H  
HETATM   69  H19 UNL     1      12.238  -0.038   0.234  1.00  0.00           H  
HETATM   70  H20 UNL     1      11.036  -1.976  -0.621  1.00  0.00           H  
HETATM   71  H21 UNL     1      10.473  -0.451  -1.347  1.00  0.00           H  
HETATM   72  H22 UNL     1       8.518  -0.412   0.101  1.00  0.00           H  
HETATM   73  H23 UNL     1       8.973  -1.953   0.877  1.00  0.00           H  
HETATM   74  H24 UNL     1       8.555  -1.637  -2.136  1.00  0.00           H  
HETATM   75  H25 UNL     1       9.039  -3.136  -1.320  1.00  0.00           H  
HETATM   76  H26 UNL     1       6.950  -3.210  -0.050  1.00  0.00           H  
HETATM   77  H27 UNL     1       6.692  -3.223  -1.805  1.00  0.00           H  
HETATM   78  H28 UNL     1       6.210  -0.829  -1.856  1.00  0.00           H  
HETATM   79  H29 UNL     1       6.374  -0.707  -0.025  1.00  0.00           H  
HETATM   80  H30 UNL     1       4.455  -2.407  -1.655  1.00  0.00           H  
HETATM   81  H31 UNL     1       4.114  -0.786  -0.870  1.00  0.00           H  
HETATM   82  H32 UNL     1       5.011  -3.488   0.367  1.00  0.00           H  
HETATM   83  H33 UNL     1       4.834  -2.015   1.322  1.00  0.00           H  
HETATM   84  H34 UNL     1       2.618  -3.737  -0.069  1.00  0.00           H  
HETATM   85  H35 UNL     1       3.085  -3.703   1.621  1.00  0.00           H  
HETATM   86  H36 UNL     1       1.968  -1.615   2.032  1.00  0.00           H  
HETATM   87  H37 UNL     1       0.974  -2.731   1.123  1.00  0.00           H  
HETATM   88  H38 UNL     1       2.190  -0.142   0.027  1.00  0.00           H  
HETATM   89  H39 UNL     1       0.546  -0.549   0.435  1.00  0.00           H  
HETATM   90  H40 UNL     1       1.950  -1.997  -1.884  1.00  0.00           H  
HETATM   91  H41 UNL     1       0.269  -2.110  -1.314  1.00  0.00           H  
HETATM   92  H42 UNL     1       0.674  -0.421  -3.193  1.00  0.00           H  
HETATM   93  H43 UNL     1       1.738   0.489  -2.096  1.00  0.00           H  
HETATM   94  H44 UNL     1      -1.013   3.809  -1.533  1.00  0.00           H  
HETATM   95  H45 UNL     1      -2.284   2.600  -1.737  1.00  0.00           H  
HETATM   96  H46 UNL     1      -2.168   3.613   0.542  1.00  0.00           H  
HETATM   97  H47 UNL     1       0.373   2.022   0.816  1.00  0.00           H  
HETATM   98  H48 UNL     1      -0.530   2.810   2.139  1.00  0.00           H  
HETATM   99  H49 UNL     1       0.033   4.587   0.035  1.00  0.00           H  
HETATM  100  H50 UNL     1      -3.572  -0.373   2.319  1.00  0.00           H  
HETATM  101  H51 UNL     1      -5.109   0.599   2.128  1.00  0.00           H  
HETATM  102  H52 UNL     1      -3.708  -1.033  -0.066  1.00  0.00           H  
HETATM  103  H53 UNL     1      -5.161  -1.439   0.836  1.00  0.00           H  
HETATM  104  H54 UNL     1      -6.391   0.484   0.013  1.00  0.00           H  
HETATM  105  H55 UNL     1      -5.882  -0.703  -1.235  1.00  0.00           H  
HETATM  106  H56 UNL     1      -4.409   2.017  -0.881  1.00  0.00           H  
HETATM  107  H57 UNL     1      -4.227   0.782  -2.107  1.00  0.00           H  
HETATM  108  H58 UNL     1      -5.554   2.705  -2.784  1.00  0.00           H  
HETATM  109  H59 UNL     1      -6.870   2.281  -1.686  1.00  0.00           H  
HETATM  110  H60 UNL     1      -6.875  -0.073  -2.829  1.00  0.00           H  
HETATM  111  H61 UNL     1      -5.661   0.640  -3.968  1.00  0.00           H  
HETATM  112  H62 UNL     1      -7.891   0.715  -4.984  1.00  0.00           H  
HETATM  113  H63 UNL     1      -7.004   2.234  -4.794  1.00  0.00           H  
HETATM  114  H64 UNL     1      -9.351   2.588  -4.469  1.00  0.00           H  
HETATM  115  H65 UNL     1      -8.439   2.994  -3.024  1.00  0.00           H  
HETATM  116  H66 UNL     1     -10.308   0.653  -3.598  1.00  0.00           H  
HETATM  117  H67 UNL     1     -10.585   2.069  -2.566  1.00  0.00           H  
HETATM  118  H68 UNL     1      -8.817  -0.348  -1.831  1.00  0.00           H  
HETATM  119  H69 UNL     1      -8.828   1.169  -0.902  1.00  0.00           H  
HETATM  120  H70 UNL     1     -11.310   0.928  -0.738  1.00  0.00           H  
HETATM  121  H71 UNL     1     -10.272  -0.344  -0.004  1.00  0.00           H  
HETATM  122  H72 UNL     1     -10.533  -1.695  -2.182  1.00  0.00           H  
HETATM  123  H73 UNL     1     -11.576  -0.461  -2.866  1.00  0.00           H  
HETATM  124  H74 UNL     1     -13.343  -0.752  -1.263  1.00  0.00           H  
HETATM  125  H75 UNL     1     -13.042  -2.131  -2.308  1.00  0.00           H  
HETATM  126  H76 UNL     1     -13.501  -3.089  -0.198  1.00  0.00           H  
HETATM  127  H77 UNL     1     -11.780  -3.333  -0.521  1.00  0.00           H  
HETATM  128  H78 UNL     1     -11.061  -1.849   1.169  1.00  0.00           H  
HETATM  129  H79 UNL     1     -12.345  -2.837   1.809  1.00  0.00           H  
HETATM  130  H80 UNL     1     -12.914   0.051   0.816  1.00  0.00           H  
HETATM  131  H81 UNL     1     -14.011  -1.097   1.622  1.00  0.00           H  
HETATM  132  H82 UNL     1     -11.379  -0.032   2.775  1.00  0.00           H  
HETATM  133  H83 UNL     1     -12.543  -1.139   3.605  1.00  0.00           H  
HETATM  134  H84 UNL     1     -13.132   1.716   2.606  1.00  0.00           H  
HETATM  135  H85 UNL     1     -14.313   0.615   3.401  1.00  0.00           H  
HETATM  136  H86 UNL     1     -12.158   0.491   5.122  1.00  0.00           H  
HETATM  137  H87 UNL     1     -12.030   2.199   4.565  1.00  0.00           H  
HETATM  138  H88 UNL     1     -13.585   1.631   5.309  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   92   93
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   94   95
CONECT   26   27   29   96
CONECT   27   28   97   98
CONECT   28   99
CONECT   29   30
CONECT   30   31   31   32
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

HMDB0007600
     RDKit          3D
DG(22:0/20:0/0:0)
138137  0  0  0  0  0  0  0  0999 V2000
   15.6854    2.5999    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800    1.4452   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8587    0.1419    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6400   -0.4013    1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2878   -0.6814    2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4247    0.5103    2.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0451    0.1400    2.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3177   -0.8174    1.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1833   -0.1979    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4807   -1.0217   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0432   -1.3605   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499   -2.1891   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0145   -2.5643   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133   -1.3821   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6516   -1.7377   -0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -2.5538    0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -3.0026    0.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091   -2.0834    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5330   -1.0296    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576   -1.4775   -1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -0.2031   -2.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902    0.5540   -1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1559   -0.1124   -0.9818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304    1.8808   -1.6621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881    2.7583   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    2.7412    0.2789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2656    2.8933    1.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588    4.0873    0.7975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760    1.4964    0.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    1.4817    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822    2.6581    1.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    0.2746    1.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6001   -0.5318    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    0.1131   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9905    1.2403   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0306    1.8317   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5632    0.8526   -3.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5763    1.4577   -4.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7689    2.0781   -3.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7779    1.3221   -2.8574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3993    0.6080   -1.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6656    0.0277   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3183   -0.9303   -1.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5579   -1.5861   -1.4073 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5299   -2.4919   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1177   -1.9704    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9285   -0.7967    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4321   -0.3167    2.8556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2375    0.8789    3.3314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7265    1.3277    4.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7359    2.2773    1.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6531    3.0650    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Synonyms

Value	Source
Diacylglycerol(22:0/20:0)	HMDB
DAG(42:0)	HMDB
DAG(22:0/20:0)	HMDB
DG(42:0)	HMDB
Diglyceride	HMDB
Diacylglycerol(42:0)	HMDB
Diacylglycerol	HMDB
DG(22:0/20:0)	HMDB
1-Docosanoyl-2-eicosanoyl-sn-glycerol	HMDB
1-Behenoyl-2-arachidonyl-sn-glycerol	HMDB
DG(22:0/20:0/0:0)	Lipid Annotator

Molecular Formula

C₄₅H₈₈O₅

Average Mass

709.1772

Monoisotopic Mass

708.663175926

IUPAC Name

(2S)-3-hydroxy-2-(icosanoyloxy)propyl docosanoate

Traditional Name

diacylglycerol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

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

InChI Key

CMDNHCVFGARJSP-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

Not Available

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.3e-05 g/L	ALOGPS
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	96.83 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000900-f16dd6f166eeb6d549a7	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014n-0009003100-91a8e08daf0fcb13a799	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016t-0009000300-19e03577966ab24c6c4b	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2020-06-30	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000900-8a0fc0e6abee337f435d	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014n-0009003100-185d0bc4f40e9a8fbf1b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016t-0009000300-3450754fc96969b9bef7	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05mk-1097001400-782b7f08bab2971dc9bd	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-2297001000-2f4f9bb4bc9602af661e	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9546000000-648ef92e2e96becbcc4d	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bti-1009100500-08f14693212fd5bac759	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1009000000-116faaabd3ef83a24181	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-1019000000-3a2f26a254230c3c9ad8	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000900-4f4c18e44afe1a6526ac	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000900-4f4c18e44afe1a6526ac	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014o-0009600100-f2fcddbc42bfc277c094	2021-09-25	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0007600

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB024793

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

53478371

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for DG(22:0/20:0/0:0) (MMDBc0060222)

MOL for #<Metabolite:0x0000556b6abeb718>

3D MOL for #<Metabolite:0x0000556b6abeb718>

3D SDF for #<Metabolite:0x0000556b6abeb718>

3D-SDF for #<Metabolite:0x0000556b6abeb718>

PDB for #<Metabolite:0x0000556b6abeb718>

3D PDB for #<Metabolite:0x0000556b6abeb718>

SMILES for #<Metabolite:0x0000556b6abeb718>

INCHI for #<Metabolite:0x0000556b6abeb718>

Structure for #<Metabolite:0x0000556b6abeb718>

3D Structure for #<Metabolite:0x0000556b6abeb718>