MiMeDB: Showing metabocard for DG(22:0/12:0/0:0) (MMDBc0060214)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2023-02-03 21:29:50 UTC

Update Date

2023-02-03 21:29:50 UTC

Metabolite ID

MMDBc0060214

Metabolite Identification

Common Name

DG(22:0/12:0/0:0)

Description

DG(22:0/12:0/0:0) 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(22:0/12:0/0:0) 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

DG(22:0/12:0/0:0)
  Mrv1652303032023252D          

 43 42  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8620   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2913   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 21  5  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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 30  1  0  0  0  0
 30 31  1  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
M  END

HMDB0094417
     RDKit          3D
DG(22:0/12:0/0:0)
114113  0  0  0  0  0  0  0  0999 V2000
  -17.0767    1.9495   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6836    1.2833   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7558    0.1520   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6166   -0.7501   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3551   -0.2698    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5454    0.7602   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2489    1.0749    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3405   -0.0822    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0543    0.3057    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1819   -0.9176    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307   -1.5664    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8671   -0.7482   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845   -0.3110   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    0.4680   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.9480   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -0.1985    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    0.2606    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -0.9258    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.9477    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -3.1567    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -2.7956    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -2.2326    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -2.9711    0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.9271    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -0.4515   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621   -0.4534    0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0020    0.5453    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    1.8335    1.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170   -0.0517   -0.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   -0.8980   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -1.9445    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882   -0.5788   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -1.5719   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0808   -1.6278    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6342   -0.4588    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8153    0.2140    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    0.8220   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9484    1.5319   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4469    2.7424   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8824    2.7770    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9909    1.8231    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2468    2.0652   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1342    2.5745   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2190    2.5719   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8760    1.1900   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0006    2.0947   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4772    0.9359   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0032    0.5963    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6572   -0.4800   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0246   -1.5699    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4056   -1.3675   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5902   -0.0023    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6740   -1.1803    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3366    0.5824   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1368    1.7301   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5392    1.5436    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7210    1.8658   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0114   -0.4243   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8538   -0.8992    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5349    1.0120    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3909    0.7211    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8397   -1.6730    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583   -0.7285    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6183   -1.9033   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2234   -2.5275    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946   -1.3756   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4059    0.1362   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6995    0.2528    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859   -1.2417    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371    1.3765   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290   -0.1176   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    1.7182    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    1.4318   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -0.7633    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.8939   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    1.0685    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    0.6836    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -1.4250    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -0.5472    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.4880   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -2.3635   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -3.9010    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -3.6966    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -3.7473    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -2.1102    2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   -1.1472   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667    0.5598   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -1.4207    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    0.1764    2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499    0.5188    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    2.3318    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7192    0.4716   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382   -0.7359   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1497   -1.6045   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9353   -2.5895   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9479   -2.3904   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899   -2.2035    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8384    0.2966    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9752   -0.8168    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2554    0.9507    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6750   -0.5579    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439    0.0220   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8595    1.5269   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7487    1.8102   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7490    0.7391   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2464    3.2582   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    3.5240   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1514    2.8839    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4397    3.8147    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2357    2.0523    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6601    0.7677    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3036    3.0969   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2688    1.3613   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1761    1.9245    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 25 26  1  0
 26 27  1  0
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 26 29  1  0
 29 30  1  0
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  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
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 25 87  1  0
 26 88  1  1
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 36100  1  0
 36101  1  0
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 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 42114  1  0
M  END

DG(22:0/12:0/0:0)
  Mrv1652303032023252D          

 43 42  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8620   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2913   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4058   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6917   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2635   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 21  5  1  0  0  0  0
 21 22  2  0  0  0  0
 21 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 30  1  0  0  0  0
 30 31  1  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
M  END
> <DATABASE_ID>
MMDBc0060214

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C37H72O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-23-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m0/s1

> <INCHI_KEY>
NVQYILZQSHTZGF-DHUJRADRSA-N

> <FORMULA>
C37H72O5

> <MOLECULAR_WEIGHT>
596.978

> <EXACT_MASS>
596.537975418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
114

> <JCHEM_AVERAGE_POLARIZABILITY>
79.39477424245842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(dodecanoyloxy)-3-hydroxypropyl docosanoate

> <ALOGPS_LOGP>
10.17

> <JCHEM_LOGP>
12.892231111999997

> <ALOGPS_LOGS>
-7.52

> <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>
176.90089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(dodecanoyloxy)-3-hydroxypropyl docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0094417
     RDKit          3D
DG(22:0/12:0/0:0)
114113  0  0  0  0  0  0  0  0999 V2000
  -17.0767    1.9495   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6836    1.2833   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7558    0.1520   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6166   -0.7501   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3551   -0.2698    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5454    0.7602   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2489    1.0749    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3405   -0.0822    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0543    0.3057    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1819   -0.9176    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307   -1.5664    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8671   -0.7482   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845   -0.3110   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    0.4680   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.9480   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -0.1985    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    0.2606    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -0.9258    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.9477    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -3.1567    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -2.7956    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -2.2326    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -2.9711    0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.9271    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -0.4515   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621   -0.4534    0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0020    0.5453    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    1.8335    1.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170   -0.0517   -0.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   -0.8980   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -1.9445    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882   -0.5788   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -1.5719   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0808   -1.6278    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6342   -0.4588    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8153    0.2140    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    0.8220   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9484    1.5319   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4469    2.7424   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8824    2.7770    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9909    1.8231    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2468    2.0652   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1342    2.5745   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2190    2.5719   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8760    1.1900   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0006    2.0947   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4772    0.9359   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0032    0.5963    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6572   -0.4800   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0246   -1.5699    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4056   -1.3675   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5902   -0.0023    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6740   -1.1803    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3366    0.5824   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1368    1.7301   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5392    1.5436    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7210    1.8658   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0114   -0.4243   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8538   -0.8992    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5349    1.0120    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3909    0.7211    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8397   -1.6730    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583   -0.7285    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6183   -1.9033   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2234   -2.5275    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946   -1.3756   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4059    0.1362   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6995    0.2528    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859   -1.2417    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371    1.3765   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290   -0.1176   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    1.7182    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    1.4318   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -0.7633    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.8939   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    1.0685    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    0.6836    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -1.4250    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -0.5472    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.4880   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -2.3635   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -3.9010    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -3.6966    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -3.7473    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -2.1102    2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   -1.1472   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667    0.5598   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -1.4207    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    0.1764    2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499    0.5188    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    2.3318    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7192    0.4716   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382   -0.7359   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1497   -1.6045   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9353   -2.5895   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9479   -2.3904   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2554    0.9507    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6750   -0.5579    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439    0.0220   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8595    1.5269   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7487    1.8102   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7490    0.7391   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2464    3.2582   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    3.5240   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1514    2.8839    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4397    3.8147    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2357    2.0523    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6601    0.7677    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3036    3.0969   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2688    1.3613   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1761    1.9245    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
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 18 78  1  0
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 19 80  1  0
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 20 82  1  0
 20 83  1  0
 21 84  1  0
 21 85  1  0
 25 86  1  0
 25 87  1  0
 26 88  1  1
 27 89  1  0
 27 90  1  0
 28 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 42114  1  0
M  END

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: DG(22:0/12:0/0:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.024 -12.362   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.691 -13.133   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.358 -12.362   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.025 -13.133   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.692 -12.362   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.359 -13.133   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1                                                            
CONECT    5    3   21                                                       
CONECT    6    2    8                                                       
CONECT    7    2                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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                                                            
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

COMPND    HMDB0094417
HETATM    1  C1  UNL     1     -17.077   1.949  -1.492  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.684   1.283  -1.499  1.00  0.00           C  
HETATM    3  C3  UNL     1     -15.756   0.152  -0.565  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.617  -0.750  -0.343  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.355  -0.270   0.253  1.00  0.00           C  
HETATM    6  C6  UNL     1     -12.545   0.760  -0.416  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.249   1.075   0.326  1.00  0.00           C  
HETATM    8  C8  UNL     1     -10.341  -0.082   0.495  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.054   0.306   1.243  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.182  -0.918   1.421  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.731  -1.566   0.175  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.867  -0.748  -0.740  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.585  -0.311  -0.075  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.720   0.468  -1.029  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.443   0.948  -0.379  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.621  -0.198   0.174  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.335   0.261   0.825  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.634  -0.926   1.413  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.266  -1.948   0.386  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.399  -3.157   1.039  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.646  -2.796   1.792  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.678  -2.233   0.915  1.00  0.00           C  
HETATM   23  O1  UNL     1       3.639  -2.971   0.507  1.00  0.00           O  
HETATM   24  O2  UNL     1       2.702  -0.927   0.477  1.00  0.00           O  
HETATM   25  C23 UNL     1       3.767  -0.452  -0.363  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.062  -0.453   0.390  1.00  0.00           C  
HETATM   27  C25 UNL     1       5.002   0.545   1.555  1.00  0.00           C  
HETATM   28  O3  UNL     1       4.753   1.833   1.099  1.00  0.00           O  
HETATM   29  O4  UNL     1       6.117  -0.052  -0.502  1.00  0.00           O  
HETATM   30  C26 UNL     1       7.243  -0.898  -0.626  1.00  0.00           C  
HETATM   31  O5  UNL     1       7.205  -1.945   0.078  1.00  0.00           O  
HETATM   32  C27 UNL     1       8.388  -0.579  -1.514  1.00  0.00           C  
HETATM   33  C28 UNL     1       9.517  -1.572  -1.330  1.00  0.00           C  
HETATM   34  C29 UNL     1      10.081  -1.628   0.025  1.00  0.00           C  
HETATM   35  C30 UNL     1      10.634  -0.459   0.693  1.00  0.00           C  
HETATM   36  C31 UNL     1      11.815   0.214   0.115  1.00  0.00           C  
HETATM   37  C32 UNL     1      11.737   0.822  -1.216  1.00  0.00           C  
HETATM   38  C33 UNL     1      12.948   1.532  -1.703  1.00  0.00           C  
HETATM   39  C34 UNL     1      13.447   2.742  -1.056  1.00  0.00           C  
HETATM   40  C35 UNL     1      13.882   2.777   0.346  1.00  0.00           C  
HETATM   41  C36 UNL     1      14.991   1.823   0.718  1.00  0.00           C  
HETATM   42  C37 UNL     1      16.247   2.065  -0.056  1.00  0.00           C  
HETATM   43  H1  UNL     1     -17.134   2.574  -2.400  1.00  0.00           H  
HETATM   44  H2  UNL     1     -17.219   2.572  -0.600  1.00  0.00           H  
HETATM   45  H3  UNL     1     -17.876   1.190  -1.550  1.00  0.00           H  
HETATM   46  H4  UNL     1     -15.001   2.095  -1.314  1.00  0.00           H  
HETATM   47  H5  UNL     1     -15.477   0.936  -2.553  1.00  0.00           H  
HETATM   48  H6  UNL     1     -16.003   0.596   0.468  1.00  0.00           H  
HETATM   49  H7  UNL     1     -16.657  -0.480  -0.860  1.00  0.00           H  
HETATM   50  H8  UNL     1     -15.025  -1.570   0.369  1.00  0.00           H  
HETATM   51  H9  UNL     1     -14.406  -1.367  -1.290  1.00  0.00           H  
HETATM   52  H10 UNL     1     -13.590  -0.002   1.328  1.00  0.00           H  
HETATM   53  H11 UNL     1     -12.674  -1.180   0.399  1.00  0.00           H  
HETATM   54  H12 UNL     1     -12.337   0.582  -1.473  1.00  0.00           H  
HETATM   55  H13 UNL     1     -13.137   1.730  -0.364  1.00  0.00           H  
HETATM   56  H14 UNL     1     -11.539   1.544   1.290  1.00  0.00           H  
HETATM   57  H15 UNL     1     -10.721   1.866  -0.263  1.00  0.00           H  
HETATM   58  H16 UNL     1     -10.011  -0.424  -0.511  1.00  0.00           H  
HETATM   59  H17 UNL     1     -10.854  -0.899   1.030  1.00  0.00           H  
HETATM   60  H18 UNL     1      -8.535   1.012   0.595  1.00  0.00           H  
HETATM   61  H19 UNL     1      -9.391   0.721   2.209  1.00  0.00           H  
HETATM   62  H20 UNL     1      -8.840  -1.673   1.950  1.00  0.00           H  
HETATM   63  H21 UNL     1      -7.358  -0.728   2.148  1.00  0.00           H  
HETATM   64  H22 UNL     1      -8.618  -1.903  -0.407  1.00  0.00           H  
HETATM   65  H23 UNL     1      -7.223  -2.527   0.468  1.00  0.00           H  
HETATM   66  H24 UNL     1      -6.595  -1.376  -1.608  1.00  0.00           H  
HETATM   67  H25 UNL     1      -7.406   0.136  -1.122  1.00  0.00           H  
HETATM   68  H26 UNL     1      -5.700   0.253   0.843  1.00  0.00           H  
HETATM   69  H27 UNL     1      -4.986  -1.242   0.187  1.00  0.00           H  
HETATM   70  H28 UNL     1      -5.237   1.377  -1.417  1.00  0.00           H  
HETATM   71  H29 UNL     1      -4.429  -0.118  -1.939  1.00  0.00           H  
HETATM   72  H30 UNL     1      -3.612   1.718   0.393  1.00  0.00           H  
HETATM   73  H31 UNL     1      -2.847   1.432  -1.177  1.00  0.00           H  
HETATM   74  H32 UNL     1      -3.229  -0.763   0.893  1.00  0.00           H  
HETATM   75  H33 UNL     1      -2.340  -0.894  -0.651  1.00  0.00           H  
HETATM   76  H34 UNL     1      -1.508   1.068   1.562  1.00  0.00           H  
HETATM   77  H35 UNL     1      -0.637   0.684   0.052  1.00  0.00           H  
HETATM   78  H36 UNL     1      -1.262  -1.425   2.193  1.00  0.00           H  
HETATM   79  H37 UNL     1       0.266  -0.547   1.968  1.00  0.00           H  
HETATM   80  H38 UNL     1       0.479  -1.488  -0.310  1.00  0.00           H  
HETATM   81  H39 UNL     1      -1.148  -2.364  -0.137  1.00  0.00           H  
HETATM   82  H40 UNL     1       0.696  -3.901   0.247  1.00  0.00           H  
HETATM   83  H41 UNL     1      -0.321  -3.697   1.686  1.00  0.00           H  
HETATM   84  H42 UNL     1       2.044  -3.747   2.254  1.00  0.00           H  
HETATM   85  H43 UNL     1       1.353  -2.110   2.626  1.00  0.00           H  
HETATM   86  H44 UNL     1       3.825  -1.147  -1.230  1.00  0.00           H  
HETATM   87  H45 UNL     1       3.467   0.560  -0.698  1.00  0.00           H  
HETATM   88  H46 UNL     1       5.243  -1.421   0.858  1.00  0.00           H  
HETATM   89  H47 UNL     1       4.204   0.176   2.231  1.00  0.00           H  
HETATM   90  H48 UNL     1       5.950   0.519   2.115  1.00  0.00           H  
HETATM   91  H49 UNL     1       5.607   2.332   1.127  1.00  0.00           H  
HETATM   92  H50 UNL     1       8.719   0.472  -1.466  1.00  0.00           H  
HETATM   93  H51 UNL     1       8.038  -0.736  -2.579  1.00  0.00           H  
HETATM   94  H52 UNL     1      10.150  -1.604  -2.193  1.00  0.00           H  
HETATM   95  H53 UNL     1       8.935  -2.589  -1.429  1.00  0.00           H  
HETATM   96  H54 UNL     1      10.948  -2.390  -0.044  1.00  0.00           H  
HETATM   97  H55 UNL     1       9.390  -2.203   0.731  1.00  0.00           H  
HETATM   98  H56 UNL     1       9.838   0.297   1.000  1.00  0.00           H  
HETATM   99  H57 UNL     1      10.975  -0.817   1.732  1.00  0.00           H  
HETATM  100  H58 UNL     1      12.255   0.951   0.854  1.00  0.00           H  
HETATM  101  H59 UNL     1      12.675  -0.558   0.060  1.00  0.00           H  
HETATM  102  H60 UNL     1      11.544   0.022  -1.980  1.00  0.00           H  
HETATM  103  H61 UNL     1      10.860   1.527  -1.333  1.00  0.00           H  
HETATM  104  H62 UNL     1      12.749   1.810  -2.801  1.00  0.00           H  
HETATM  105  H63 UNL     1      13.749   0.739  -1.832  1.00  0.00           H  
HETATM  106  H64 UNL     1      14.246   3.258  -1.696  1.00  0.00           H  
HETATM  107  H65 UNL     1      12.604   3.524  -1.140  1.00  0.00           H  
HETATM  108  H66 UNL     1      13.151   2.884   1.138  1.00  0.00           H  
HETATM  109  H67 UNL     1      14.440   3.815   0.436  1.00  0.00           H  
HETATM  110  H68 UNL     1      15.236   2.052   1.797  1.00  0.00           H  
HETATM  111  H69 UNL     1      14.660   0.768   0.711  1.00  0.00           H  
HETATM  112  H70 UNL     1      16.304   3.097  -0.481  1.00  0.00           H  
HETATM  113  H71 UNL     1      16.269   1.361  -0.923  1.00  0.00           H  
HETATM  114  H72 UNL     1      17.176   1.925   0.533  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3   46   47
CONECT    3    4   48   49
CONECT    4    5   50   51
CONECT    5    6   52   53
CONECT    6    7   54   55
CONECT    7    8   56   57
CONECT    8    9   58   59
CONECT    9   10   60   61
CONECT   10   11   62   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   76   77
CONECT   18   19   78   79
CONECT   19   20   80   81
CONECT   20   21   82   83
CONECT   21   22   84   85
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   86   87
CONECT   26   27   29   88
CONECT   27   28   89   90
CONECT   28   91
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   35   96   97
CONECT   35   36   98   99
CONECT   36   37  100  101
CONECT   37   38  102  103
CONECT   38   39  104  105
CONECT   39   40  106  107
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42  112  113  114
END

HMDB0094417
     RDKit          3D
DG(22:0/12:0/0:0)
114113  0  0  0  0  0  0  0  0999 V2000
  -17.0767    1.9495   -1.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6836    1.2833   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7558    0.1520   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6166   -0.7501   -0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3551   -0.2698    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5454    0.7602   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2489    1.0749    0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3405   -0.0822    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0543    0.3057    1.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1819   -0.9176    1.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7307   -1.5664    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8671   -0.7482   -0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845   -0.3110   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198    0.4680   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4433    0.9480   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -0.1985    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    0.2606    0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -0.9258    1.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.9477    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3986   -3.1567    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -2.7956    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778   -2.2326    0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -2.9711    0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -0.9271    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7666   -0.4515   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621   -0.4534    0.3904 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0020    0.5453    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    1.8335    1.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1170   -0.0517   -0.5021 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2432   -0.8980   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047   -1.9445    0.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3882   -0.5788   -1.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -1.5719   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0808   -1.6278    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6342   -0.4588    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8153    0.2140    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    0.8220   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9484    1.5319   -1.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4469    2.7424   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8824    2.7770    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9909    1.8231    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2468    2.0652   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1342    2.5745   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2190    2.5719   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8760    1.1900   -1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0006    2.0947   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4772    0.9359   -2.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0032    0.5963    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6572   -0.4800   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0246   -1.5699    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4056   -1.3675   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5902   -0.0023    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6740   -1.1803    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3366    0.5824   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1368    1.7301   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5392    1.5436    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7210    1.8658   -0.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0114   -0.4243   -0.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8538   -0.8992    1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5349    1.0120    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3909    0.7211    2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8397   -1.6730    1.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3583   -0.7285    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6183   -1.9033   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2234   -2.5275    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946   -1.3756   -1.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4059    0.1362   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6995    0.2528    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859   -1.2417    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371    1.3765   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4290   -0.1176   -1.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119    1.7182    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473    1.4318   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2291   -0.7633    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403   -0.8939   -0.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    1.0685    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6374    0.6836    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -1.4250    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2658   -0.5472    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790   -1.4880   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483   -2.3635   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6956   -3.9010    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3214   -3.6966    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -3.7473    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533   -2.1102    2.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   -1.1472   -1.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667    0.5598   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431   -1.4207    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2041    0.1764    2.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9499    0.5188    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    2.3318    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7192    0.4716   -1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0382   -0.7359   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1497   -1.6045   -2.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9353   -2.5895   -1.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9479   -2.3904   -0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3899   -2.2035    0.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8384    0.2966    1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9752   -0.8168    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2554    0.9507    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6750   -0.5579    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439    0.0220   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8595    1.5269   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7487    1.8102   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7490    0.7391   -1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2464    3.2582   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    3.5240   -1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1514    2.8839    1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4397    3.8147    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2357    2.0523    1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6601    0.7677    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3036    3.0969   -0.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2688    1.3613   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1761    1.9245    0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  5 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  0
  7 57  1  0
  8 58  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
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 16 75  1  0
 17 76  1  0
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 18 78  1  0
 18 79  1  0
 19 80  1  0
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 20 82  1  0
 20 83  1  0
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 21 85  1  0
 25 86  1  0
 25 87  1  0
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 27 89  1  0
 27 90  1  0
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 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 35 99  1  0
 36100  1  0
 36101  1  0
 37102  1  0
 37103  1  0
 38104  1  0
 38105  1  0
 39106  1  0
 39107  1  0
 40108  1  0
 40109  1  0
 41110  1  0
 41111  1  0
 42112  1  0
 42113  1  0
 42114  1  0
M  END

Synonyms

Value	Source
1-Behenoyl-2-lauroyl-sn-glycerol	HMDB
DG(34:0)	HMDB
DAG(22:0/12:0/0:0)	HMDB
DAG(34:0)	HMDB
Diacylglycerol(22:0/12:0/0:0)	HMDB
Diacylglycerol(34:0)	HMDB
Diacylglycerol	HMDB
Diglyceride	HMDB
DG(22:0/12:0)	HMDB
Diacylglycerol(22:0/12:0)	HMDB
1-Behenoyl-2-dodecanoyl-sn-glycerol	HMDB
1-Docosanoyl-2-dodecanoyl-sn-glycerol	HMDB
DAG(22:0/12:0)	HMDB
(2S)-2-(Dodecanoyloxy)-3-hydroxypropyl docosanoic acid	HMDB
1-behenoyl-2-lauroyl-sn-glycerol	SMPDB, HMDB
DG(34:0)	SMPDB, HMDB
Dag(22:0/12:0/0:0)	SMPDB, HMDB
Dag(34:0)	SMPDB, HMDB
Diacylglycerol(22:0/12:0/0:0)	SMPDB, HMDB
Diacylglycerol(34:0)	SMPDB, HMDB
Diacylglycerol	SMPDB, HMDB
DG(22:0/12:0/0:0)	SMPDB

Molecular Formula

C₃₇H₇₂O₅

Average Mass

596.978

Monoisotopic Mass

596.537975418

IUPAC Name

(2S)-2-(dodecanoyloxy)-3-hydroxypropyl docosanoate

Traditional Name

(2S)-2-(dodecanoyloxy)-3-hydroxypropyl docosanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C37H72O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-25-27-29-31-36(39)41-34-35(33-38)42-37(40)32-30-28-26-23-12-10-8-6-4-2/h35,38H,3-34H2,1-2H3/t35-/m0/s1

InChI Key

NVQYILZQSHTZGF-DHUJRADRSA-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	1.8e-05 g/L	ALOGPS
logP	10.17	ALOGPS
logP	12.89	ChemAxon
logS	-7.5	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	36	ChemAxon
Refractivity	176.9 m³·mol⁻¹	ChemAxon
Polarizability	79.39 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 (1 TMS) - 70eV, Positive	splash10-0g59-9428466000-f8c1c4061a46885d4a91	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("DG(22:0/12:0/0:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000009000-225e45a97a85093b82dc	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054k-0099071000-5ad68e812b0a091f0c65	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r2-0099036000-c7b9551bd8092390cf1c	2017-10-04	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000009000-af6a422dabc6060234c0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054k-0099071000-6c0edab870880ec9a35d	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06r2-0099036000-4cad0afea7120785e1d5	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-055b-1961060000-53e69fc27662400a74e6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05c2-4915020000-a52e4ba22d675eaf5aad	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-8912000000-856fe9d0e245367e878a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-05c8a9d62d254739db0a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000009000-05c8a9d62d254739db0a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-016r-0091701000-40b3f99e6752dfc50781	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-2806390000-caef4e318b79c474bb1b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007a-3449010000-5202eed984dd15f51386	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-1719000000-691b9c7393ff1df63056	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

HMDB0094417

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB066373

KNApSAcK ID

Not Available

Chemspider ID

74858685

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131802787

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for DG(22:0/12:0/0:0) (MMDBc0060214)

MOL for #<Metabolite:0x00007fdb7053e0f0>

3D MOL for #<Metabolite:0x00007fdb7053e0f0>

3D SDF for #<Metabolite:0x00007fdb7053e0f0>

3D-SDF for #<Metabolite:0x00007fdb7053e0f0>

PDB for #<Metabolite:0x00007fdb7053e0f0>

3D PDB for #<Metabolite:0x00007fdb7053e0f0>

SMILES for #<Metabolite:0x00007fdb7053e0f0>

INCHI for #<Metabolite:0x00007fdb7053e0f0>

Structure for #<Metabolite:0x00007fdb7053e0f0>

3D Structure for #<Metabolite:0x00007fdb7053e0f0>