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

enzymes (131)transporters (1) Show 132 proteins

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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 08:04:38 UTC

Update Date

2022-11-30 19:26:36 UTC

HMDB ID

HMDB0116409

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(13D5/13D5/0:0)

Description

Diglycerides (DGs) are also known as diacylglycerols or diacylglycerides, meaning that they are glycerides consisting of two fatty acid chains covalently bonded to a glycerol molecule through ester linkages. DG(13D5/13D5/0:0), in particular, consists of one chain of 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoic acid at the C-1 position and one chain of 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoic acid at the C-2 position. Mono- and diacylglycerols are common food additives used to blend together certain ingredients, such as oil and water, which would not otherwise blend well. Diacylglycerols are often found in bakery products, beverages, ice cream, chewing gum, shortening, whipped toppings, margarine, and confections.

Structure

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

  Mrv1652309091710042D          

 59 60  0  0  1  0            999 V2000
   27.9637    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4555    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6998    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1432    1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    1.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6583    0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2041    0.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9399    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2254   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6543   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5109    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7939   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3688    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0833   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0820    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2228   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8378    0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7978    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3675   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3529    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5122   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6531    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7952    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1199    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3129    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7952    0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5324    0.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2267    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9386   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9386   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2241    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9804   -0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34 28  1  0  0  0  0
 35 29  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 41  3  1  0  0  0  0
 42  4  1  0  0  0  0
 43  5  1  0  0  0  0
 43 41  1  0  0  0  0
 44  6  1  0  0  0  0
 44 42  1  0  0  0  0
 45 39  1  0  0  0  0
 45 40  1  0  0  0  0
 46 33  1  0  0  0  0
 46 41  2  0  0  0  0
 47 34  1  0  0  0  0
 47 42  2  0  0  0  0
 48 35  1  0  0  0  0
 48 43  2  0  0  0  0
 49 36  1  0  0  0  0
 49 44  2  0  0  0  0
 50 37  1  0  0  0  0
 51 38  1  0  0  0  0
 52 39  1  0  0  0  0
 53 50  2  0  0  0  0
 54 51  2  0  0  0  0
 55 40  1  0  0  0  0
 55 50  1  0  0  0  0
 45 56  1  6  0  0  0
 56 51  1  0  0  0  0
 57 46  1  0  0  0  0
 57 48  1  0  0  0  0
 58 47  1  0  0  0  0
 58 49  1  0  0  0  0
 45 59  1  6  0  0  0
M  END

HMDB0116409
     RDKit          3D
DG(13D5/13D5/0:0)
146147  0  0  0  0  0  0  0  0999 V2000
   18.2459    2.0907    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5628    2.3788    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9160    1.3159   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3976    1.2829    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9058    0.1742   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4202    0.0352   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4926    0.3993   -1.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2833    0.0859   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9922    0.3467   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1932    1.4791   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9268    1.6530   -2.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0606    0.4359   -2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    0.0346   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -1.2335   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -1.2116   -1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -0.2437   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914   -0.4844   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    0.4839    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    0.3495   -0.9313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049    1.2684   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    0.9856    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    1.7288    1.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309   -0.1197    0.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043   -0.4265    2.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070    0.6819    2.5911 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9959    0.2132    3.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -0.9735    3.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4771    0.9019    1.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317    2.1222    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9322    3.0593    1.4837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7350    2.5125    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7573    1.6132   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327    0.4245   -1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256   -0.7275   -0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2387   -1.5126    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5311   -2.2497    0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7547   -1.4914    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0157   -2.4339    0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9347   -3.4964   -0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9434   -4.5525   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3383   -4.4228   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4053   -3.7880   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4380   -2.3418   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2485   -1.6864    0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3696   -0.3403    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1930    0.6027    1.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9812    1.3809    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5485    2.4592    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2317    3.7567    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6675    3.8785    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6645   -0.1798   -0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9349    1.0891   -1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7182   -1.4225   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0049   -1.6885   -2.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4232   -0.5272    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3649   -1.0688    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7723   -0.5653    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4176   -1.1344    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8658    2.7121    2.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5727    1.0433    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1834    2.1726    2.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6741    2.2028    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.3046    3.3944    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2587    0.3011    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1233    1.4210   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0846    1.1658    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0312    2.2643   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3091   -0.8177   -0.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1786    0.3441   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893   -0.5838   -1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2461    0.5891   -2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    2.4445   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    1.2232   -0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3423    2.4952   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2339    1.8525   -3.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2085    0.6766   -2.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5435   -0.4455   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332    0.8525   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757   -0.1614   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4874   -1.6234    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717   -2.0020   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802   -0.9366   -2.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1961   -2.2559   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -0.3645   -2.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954    0.7806   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360   -1.5122   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -0.4895    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    0.4531    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    1.5134   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    0.6244   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -0.6862   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2805    0.9608   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    2.3086   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6432   -0.5648    2.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678   -1.3731    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    1.5883    2.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    0.0032    4.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6208    1.0057    4.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -1.4615    4.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1456    3.0167   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2462    3.4574    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58146  1  0
M  END

  Mrv1652309091710042D          

 59 60  0  0  1  0            999 V2000
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   -3.3602    1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3675   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9373    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3529    0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5096    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
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 10  8  1  0  0  0  0
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 38 32  1  0  0  0  0
 41  3  1  0  0  0  0
 42  4  1  0  0  0  0
 43  5  1  0  0  0  0
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 44  6  1  0  0  0  0
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 49 44  2  0  0  0  0
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 55 40  1  0  0  0  0
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 57 46  1  0  0  0  0
 57 48  1  0  0  0  0
 58 47  1  0  0  0  0
 58 49  1  0  0  0  0
 45 59  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0116409

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C51H88O7/c1-7-9-27-33-46-41(3)43(5)48(57-46)35-29-23-19-15-11-13-17-21-25-31-37-50(53)55-40-45(39-52)56-51(54)38-32-26-22-18-14-12-16-20-24-30-36-49-44(6)42(4)47(58-49)34-28-10-8-2/h45,52H,7-40H2,1-6H3/t45-/m0/s1

> <INCHI_KEY>
SVARFIUTWMRQHH-GWHBCOKCSA-N

> <FORMULA>
C51H88O7

> <MOLECULAR_WEIGHT>
813.258

> <EXACT_MASS>
812.653005174

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
106.14021005905614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-hydroxypropan-2-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

> <ALOGPS_LOGP>
9.10

> <JCHEM_LOGP>
16.466370418666667

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2768942161055366

> <JCHEM_POLAR_SURFACE_AREA>
99.11

> <JCHEM_REFRACTIVITY>
241.6929000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-hydroxypropan-2-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116409
     RDKit          3D
DG(13D5/13D5/0:0)
146147  0  0  0  0  0  0  0  0999 V2000
   18.2459    2.0907    2.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5628    2.3788    0.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9160    1.3159   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3976    1.2829    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9058    0.1742   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4202    0.0352   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4926    0.3993   -1.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2833    0.0859   -1.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9922    0.3467   -1.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1932    1.4791   -1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9268    1.6530   -2.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 09-SEP-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-17         0                                  
HETATM    1  C   UNK     0      52.199   2.733   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.272   2.215   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      45.650   3.465   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.281  -3.822   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.373   2.768   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.996  -3.126   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      50.667   2.894   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.741   2.054   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      49.762   1.648   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.114   0.647   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      35.354   0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.021  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.688  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.687   0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.022   0.206   0.000  0.00  0.00           C+0
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HETATM   21  C   UNK     0      31.353  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.016   0.206   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.355  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      30.020   0.206   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.349  -0.564   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.231   1.809   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.583   0.486   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.689   0.206   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.686  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.683   0.206   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      47.325   0.563   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      42.023  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      27.352   0.206   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.017  -0.564   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.018   1.746   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.351  -0.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      45.024   2.058   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.517   1.738   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      22.018   0.206   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      45.794   0.724   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.357   0.206   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.019  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.350   0.206   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      20.684   2.516   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      26.019  -2.104   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      19.350   1.746   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      24.685   0.206   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      20.684  -0.564   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      44.763  -0.420   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.606   0.063   0.000  0.00  0.00           O+0
HETATM   59  H   UNK     0      23.351   0.976   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   41                                                            
CONECT    4   42                                                            
CONECT    5   43                                                            
CONECT    6   44                                                            
CONECT    7    1    9                                                       
CONECT    8    2   10                                                       
CONECT    9    7   27                                                       
CONECT   10    8   28                                                       
CONECT   11   13   15                                                       
CONECT   12   14   16                                                       
CONECT   13   11   17                                                       
CONECT   14   12   18                                                       
CONECT   15   11   19                                                       
CONECT   16   12   20                                                       
CONECT   17   13   21                                                       
CONECT   18   14   22                                                       
CONECT   19   15   23                                                       
CONECT   20   16   24                                                       
CONECT   21   17   25                                                       
CONECT   22   18   26                                                       
CONECT   23   19   29                                                       
CONECT   24   20   30                                                       
CONECT   25   21   31                                                       
CONECT   26   22   32                                                       
CONECT   27    9   33                                                       
CONECT   28   10   34                                                       
CONECT   29   23   35                                                       
CONECT   30   24   36                                                       
CONECT   31   25   37                                                       
CONECT   32   26   38                                                       
CONECT   33   27   46                                                       
CONECT   34   28   47                                                       
CONECT   35   29   48                                                       
CONECT   36   30   49                                                       
CONECT   37   31   50                                                       
CONECT   38   32   51                                                       
CONECT   39   45   52                                                       
CONECT   40   45   55                                                       
CONECT   41    3   43   46                                                  
CONECT   42    4   44   47                                                  
CONECT   43    5   41   48                                                  
CONECT   44    6   42   49                                                  
CONECT   45   39   40   56   59                                             
CONECT   46   33   41   57                                                  
CONECT   47   34   42   58                                                  
CONECT   48   35   43   57                                                  
CONECT   49   36   44   58                                                  
CONECT   50   37   53   55                                                  
CONECT   51   38   54   56                                                  
CONECT   52   39                                                            
CONECT   53   50                                                            
CONECT   54   51                                                            
CONECT   55   40   50                                                       
CONECT   56   45   51                                                       
CONECT   57   46   48                                                       
CONECT   58   47   49                                                       
CONECT   59   45                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

COMPND    HMDB0116409
HETATM    1  C1  UNL     1      18.246   2.091   2.201  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.563   2.379   0.752  1.00  0.00           C  
HETATM    3  C3  UNL     1      17.916   1.316  -0.097  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.398   1.283   0.068  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.906   0.174  -0.836  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.420   0.035  -0.759  1.00  0.00           C  
HETATM    7  O1  UNL     1      13.493   0.399  -1.593  1.00  0.00           O  
HETATM    8  C7  UNL     1      12.283   0.086  -1.147  1.00  0.00           C  
HETATM    9  C8  UNL     1      10.992   0.347  -1.842  1.00  0.00           C  
HETATM   10  C9  UNL     1      10.193   1.479  -1.273  1.00  0.00           C  
HETATM   11  C10 UNL     1       8.927   1.653  -2.108  1.00  0.00           C  
HETATM   12  C11 UNL     1       8.061   0.436  -2.123  1.00  0.00           C  
HETATM   13  C12 UNL     1       7.527   0.035  -0.774  1.00  0.00           C  
HETATM   14  C13 UNL     1       6.748  -1.234  -0.920  1.00  0.00           C  
HETATM   15  C14 UNL     1       5.592  -1.212  -1.841  1.00  0.00           C  
HETATM   16  C15 UNL     1       4.498  -0.244  -1.518  1.00  0.00           C  
HETATM   17  C16 UNL     1       3.891  -0.484  -0.179  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.777   0.484   0.081  1.00  0.00           C  
HETATM   19  C18 UNL     1       1.687   0.349  -0.931  1.00  0.00           C  
HETATM   20  C19 UNL     1       0.505   1.268  -0.689  1.00  0.00           C  
HETATM   21  C20 UNL     1      -0.079   0.986   0.674  1.00  0.00           C  
HETATM   22  O2  UNL     1       0.212   1.729   1.607  1.00  0.00           O  
HETATM   23  O3  UNL     1      -0.931  -0.120   0.822  1.00  0.00           O  
HETATM   24  C21 UNL     1      -1.504  -0.426   2.074  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.407   0.682   2.591  1.00  0.00           C  
HETATM   26  C23 UNL     1      -2.996   0.213   3.897  1.00  0.00           C  
HETATM   27  O4  UNL     1      -3.710  -0.973   3.772  1.00  0.00           O  
HETATM   28  O5  UNL     1      -3.477   0.902   1.661  1.00  0.00           O  
HETATM   29  C24 UNL     1      -3.732   2.122   1.096  1.00  0.00           C  
HETATM   30  O6  UNL     1      -2.932   3.059   1.484  1.00  0.00           O  
HETATM   31  C25 UNL     1      -4.735   2.512   0.144  1.00  0.00           C  
HETATM   32  C26 UNL     1      -5.757   1.613  -0.391  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.433   0.425  -1.180  1.00  0.00           C  
HETATM   34  C28 UNL     1      -4.726  -0.728  -0.635  1.00  0.00           C  
HETATM   35  C29 UNL     1      -5.239  -1.513   0.481  1.00  0.00           C  
HETATM   36  C30 UNL     1      -6.531  -2.250   0.329  1.00  0.00           C  
HETATM   37  C31 UNL     1      -7.755  -1.491   0.041  1.00  0.00           C  
HETATM   38  C32 UNL     1      -9.016  -2.434   0.059  1.00  0.00           C  
HETATM   39  C33 UNL     1      -8.935  -3.496  -0.945  1.00  0.00           C  
HETATM   40  C34 UNL     1      -9.943  -4.553  -1.030  1.00  0.00           C  
HETATM   41  C35 UNL     1     -11.338  -4.423  -1.316  1.00  0.00           C  
HETATM   42  C36 UNL     1     -12.405  -3.788  -0.581  1.00  0.00           C  
HETATM   43  C37 UNL     1     -12.438  -2.342  -0.340  1.00  0.00           C  
HETATM   44  O7  UNL     1     -12.249  -1.686   0.734  1.00  0.00           O  
HETATM   45  C38 UNL     1     -12.370  -0.340   0.581  1.00  0.00           C  
HETATM   46  C39 UNL     1     -12.193   0.603   1.712  1.00  0.00           C  
HETATM   47  C40 UNL     1     -10.981   1.381   1.800  1.00  0.00           C  
HETATM   48  C41 UNL     1     -10.549   2.459   0.931  1.00  0.00           C  
HETATM   49  C42 UNL     1     -11.232   3.757   0.885  1.00  0.00           C  
HETATM   50  C43 UNL     1     -12.667   3.879   0.549  1.00  0.00           C  
HETATM   51  C44 UNL     1     -12.665  -0.180  -0.740  1.00  0.00           C  
HETATM   52  C45 UNL     1     -12.935   1.089  -1.465  1.00  0.00           C  
HETATM   53  C46 UNL     1     -12.718  -1.423  -1.367  1.00  0.00           C  
HETATM   54  C47 UNL     1     -13.005  -1.688  -2.792  1.00  0.00           C  
HETATM   55  C48 UNL     1      12.423  -0.527   0.069  1.00  0.00           C  
HETATM   56  C49 UNL     1      11.365  -1.069   0.980  1.00  0.00           C  
HETATM   57  C50 UNL     1      13.772  -0.565   0.326  1.00  0.00           C  
HETATM   58  C51 UNL     1      14.418  -1.134   1.529  1.00  0.00           C  
HETATM   59  H1  UNL     1      18.866   2.712   2.879  1.00  0.00           H  
HETATM   60  H2  UNL     1      18.573   1.043   2.380  1.00  0.00           H  
HETATM   61  H3  UNL     1      17.183   2.173   2.460  1.00  0.00           H  
HETATM   62  H4  UNL     1      19.674   2.203   0.656  1.00  0.00           H  
HETATM   63  H5  UNL     1      18.305   3.394   0.439  1.00  0.00           H  
HETATM   64  H6  UNL     1      18.259   0.301   0.182  1.00  0.00           H  
HETATM   65  H7  UNL     1      18.123   1.421  -1.173  1.00  0.00           H  
HETATM   66  H8  UNL     1      16.085   1.166   1.102  1.00  0.00           H  
HETATM   67  H9  UNL     1      16.031   2.264  -0.296  1.00  0.00           H  
HETATM   68  H10 UNL     1      16.309  -0.818  -0.491  1.00  0.00           H  
HETATM   69  H11 UNL     1      16.179   0.344  -1.889  1.00  0.00           H  
HETATM   70  H12 UNL     1      10.389  -0.584  -1.838  1.00  0.00           H  
HETATM   71  H13 UNL     1      11.246   0.589  -2.905  1.00  0.00           H  
HETATM   72  H14 UNL     1      10.713   2.444  -1.307  1.00  0.00           H  
HETATM   73  H15 UNL     1       9.844   1.223  -0.248  1.00  0.00           H  
HETATM   74  H16 UNL     1       8.342   2.495  -1.725  1.00  0.00           H  
HETATM   75  H17 UNL     1       9.234   1.853  -3.156  1.00  0.00           H  
HETATM   76  H18 UNL     1       7.209   0.677  -2.825  1.00  0.00           H  
HETATM   77  H19 UNL     1       8.543  -0.446  -2.581  1.00  0.00           H  
HETATM   78  H20 UNL     1       6.933   0.853  -0.303  1.00  0.00           H  
HETATM   79  H21 UNL     1       8.376  -0.161  -0.104  1.00  0.00           H  
HETATM   80  H22 UNL     1       6.487  -1.623   0.103  1.00  0.00           H  
HETATM   81  H23 UNL     1       7.472  -2.002  -1.312  1.00  0.00           H  
HETATM   82  H24 UNL     1       5.980  -0.937  -2.864  1.00  0.00           H  
HETATM   83  H25 UNL     1       5.196  -2.256  -1.902  1.00  0.00           H  
HETATM   84  H26 UNL     1       3.729  -0.365  -2.313  1.00  0.00           H  
HETATM   85  H27 UNL     1       4.895   0.781  -1.594  1.00  0.00           H  
HETATM   86  H28 UNL     1       3.436  -1.512  -0.142  1.00  0.00           H  
HETATM   87  H29 UNL     1       4.646  -0.490   0.640  1.00  0.00           H  
HETATM   88  H30 UNL     1       2.408   0.453   1.121  1.00  0.00           H  
HETATM   89  H31 UNL     1       3.234   1.513  -0.031  1.00  0.00           H  
HETATM   90  H32 UNL     1       2.053   0.624  -1.957  1.00  0.00           H  
HETATM   91  H33 UNL     1       1.304  -0.686  -1.016  1.00  0.00           H  
HETATM   92  H34 UNL     1      -0.280   0.961  -1.415  1.00  0.00           H  
HETATM   93  H35 UNL     1       0.754   2.309  -0.841  1.00  0.00           H  
HETATM   94  H36 UNL     1      -0.643  -0.565   2.780  1.00  0.00           H  
HETATM   95  H37 UNL     1      -2.068  -1.373   2.051  1.00  0.00           H  
HETATM   96  H38 UNL     1      -1.810   1.588   2.772  1.00  0.00           H  
HETATM   97  H39 UNL     1      -2.190   0.003   4.631  1.00  0.00           H  
HETATM   98  H40 UNL     1      -3.621   1.006   4.386  1.00  0.00           H  
HETATM   99  H41 UNL     1      -3.718  -1.461   4.631  1.00  0.00           H  
HETATM  100  H42 UNL     1      -4.146   3.017  -0.720  1.00  0.00           H  
HETATM  101  H43 UNL     1      -5.246   3.457   0.569  1.00  0.00           H  
HETATM  102  H44 UNL     1      -6.557   1.369   0.409  1.00  0.00           H  
HETATM  103  H45 UNL     1      -6.404   2.268  -1.083  1.00  0.00           H  
HETATM  104  H46 UNL     1      -4.687   0.846  -1.993  1.00  0.00           H  
HETATM  105  H47 UNL     1      -6.295   0.194  -1.880  1.00  0.00           H  
HETATM  106  H48 UNL     1      -3.606  -0.549  -0.537  1.00  0.00           H  
HETATM  107  H49 UNL     1      -4.688  -1.488  -1.525  1.00  0.00           H  
HETATM  108  H50 UNL     1      -4.468  -2.352   0.653  1.00  0.00           H  
HETATM  109  H51 UNL     1      -5.203  -0.997   1.479  1.00  0.00           H  
HETATM  110  H52 UNL     1      -6.743  -2.867   1.262  1.00  0.00           H  
HETATM  111  H53 UNL     1      -6.403  -3.043  -0.460  1.00  0.00           H  
HETATM  112  H54 UNL     1      -7.834  -1.100  -1.015  1.00  0.00           H  
HETATM  113  H55 UNL     1      -8.010  -0.691   0.746  1.00  0.00           H  
HETATM  114  H56 UNL     1      -9.050  -2.822   1.079  1.00  0.00           H  
HETATM  115  H57 UNL     1      -9.838  -1.688  -0.151  1.00  0.00           H  
HETATM  116  H58 UNL     1      -7.914  -4.021  -0.937  1.00  0.00           H  
HETATM  117  H59 UNL     1      -8.875  -3.030  -2.011  1.00  0.00           H  
HETATM  118  H60 UNL     1      -9.534  -5.343  -1.813  1.00  0.00           H  
HETATM  119  H61 UNL     1      -9.840  -5.249  -0.088  1.00  0.00           H  
HETATM  120  H62 UNL     1     -11.754  -5.520  -1.510  1.00  0.00           H  
HETATM  121  H63 UNL     1     -11.386  -4.097  -2.448  1.00  0.00           H  
HETATM  122  H64 UNL     1     -13.432  -4.086  -1.002  1.00  0.00           H  
HETATM  123  H65 UNL     1     -12.469  -4.291   0.449  1.00  0.00           H  
HETATM  124  H66 UNL     1     -13.172   1.118   1.819  1.00  0.00           H  
HETATM  125  H67 UNL     1     -12.228  -0.078   2.657  1.00  0.00           H  
HETATM  126  H68 UNL     1     -10.862   1.739   2.902  1.00  0.00           H  
HETATM  127  H69 UNL     1     -10.105   0.613   1.795  1.00  0.00           H  
HETATM  128  H70 UNL     1      -9.460   2.729   1.274  1.00  0.00           H  
HETATM  129  H71 UNL     1     -10.317   2.117  -0.123  1.00  0.00           H  
HETATM  130  H72 UNL     1     -10.959   4.415   1.781  1.00  0.00           H  
HETATM  131  H73 UNL     1     -10.690   4.353   0.054  1.00  0.00           H  
HETATM  132  H74 UNL     1     -13.187   4.632   1.232  1.00  0.00           H  
HETATM  133  H75 UNL     1     -12.859   4.299  -0.473  1.00  0.00           H  
HETATM  134  H76 UNL     1     -13.246   2.950   0.586  1.00  0.00           H  
HETATM  135  H77 UNL     1     -13.959   1.412  -1.134  1.00  0.00           H  
HETATM  136  H78 UNL     1     -13.080   0.863  -2.562  1.00  0.00           H  
HETATM  137  H79 UNL     1     -12.248   1.892  -1.310  1.00  0.00           H  
HETATM  138  H80 UNL     1     -13.714  -0.951  -3.221  1.00  0.00           H  
HETATM  139  H81 UNL     1     -12.125  -1.669  -3.451  1.00  0.00           H  
HETATM  140  H82 UNL     1     -13.553  -2.667  -2.859  1.00  0.00           H  
HETATM  141  H83 UNL     1      10.410  -1.151   0.467  1.00  0.00           H  
HETATM  142  H84 UNL     1      11.729  -2.110   1.244  1.00  0.00           H  
HETATM  143  H85 UNL     1      11.330  -0.477   1.902  1.00  0.00           H  
HETATM  144  H86 UNL     1      14.063  -2.176   1.720  1.00  0.00           H  
HETATM  145  H87 UNL     1      14.170  -0.562   2.444  1.00  0.00           H  
HETATM  146  H88 UNL     1      15.531  -1.224   1.401  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7   57   57
CONECT    7    8
CONECT    8    9   55   55
CONECT    9   10   70   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   88   89
CONECT   19   20   90   91
CONECT   20   21   92   93
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   94   95
CONECT   25   26   28   96
CONECT   26   27   97   98
CONECT   27   99
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32  100  101
CONECT   32   33  102  103
CONECT   33   34  104  105
CONECT   34   35  106  107
CONECT   35   36  108  109
CONECT   36   37  110  111
CONECT   37   38  112  113
CONECT   38   39  114  115
CONECT   39   40  116  117
CONECT   40   41  118  119
CONECT   41   42  120  121
CONECT   42   43  122  123
CONECT   43   44   53   53
CONECT   44   45
CONECT   45   46   51   51
CONECT   46   47  124  125
CONECT   47   48  126  127
CONECT   48   49  128  129
CONECT   49   50  130  131
CONECT   50  132  133  134
CONECT   51   52   53
CONECT   52  135  136  137
CONECT   53   54
CONECT   54  138  139  140
CONECT   55   56   57
CONECT   56  141  142  143
CONECT   57   58
CONECT   58  144  145  146
END

HMDB0116409
     RDKit          3D
DG(13D5/13D5/0:0)
146147  0  0  0  0  0  0  0  0999 V2000
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 58146  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-1-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-hydroxypropan-2-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoic acid	Generator
DG(DiMe(13,5)/DiMe(13,5)/0:0)	SMPDB
Dag(13D5/13D5)	SMPDB
Dag(DiMe(13,5)/DiMe(13,5))	SMPDB
Diacylglycerol(13D5/13D5)	SMPDB
Diacylglycerol(DiMe(13,5)/DiMe(13,5))	SMPDB
Diglyceride	SMPDB
DG(13D5/13D5/0:0)	SMPDB

Chemical Formula

C₅₁H₈₈O₇

Average Molecular Weight

813.258

Monoisotopic Molecular Weight

812.653005174

IUPAC Name

(2S)-1-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-hydroxypropan-2-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

Traditional Name

(2S)-1-{[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-hydroxypropan-2-yl 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1

InChI Identifier

InChI=1S/C51H88O7/c1-7-9-27-33-46-41(3)43(5)48(57-46)35-29-23-19-15-11-13-17-21-25-31-37-50(53)55-40-45(39-52)56-51(54)38-32-26-22-18-14-12-16-20-24-30-36-49-44(6)42(4)47(58-49)34-28-10-8-2/h45,52H,7-40H2,1-6H3/t45-/m0/s1

InChI Key

SVARFIUTWMRQHH-GWHBCOKCSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as furanoid fatty acids. These are fatty acids containing a 5-alkylfuran-2-alkanoic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Furanoid fatty acids

Alternative Parents

Substituents

Furanoid fatty acid
1,2-acyl-sn-glycerol
Diacylglycerol
Diradylglycerol
Fatty acid ester
Glycerolipid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Furan
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0116409)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylcholine Biosynthesis PC(13D5/13D5) (PathBank: SMP0030261)
Phosphatidylethanolamine Biosynthesis PE(13D5/13D5) (PathBank: SMP0030342)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.1	ALOGPS
logP	16.47	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.11 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	241.69 m³·mol⁻¹	ChemAxon
Polarizability	106.14 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	296.263	31661259
DarkChem	[M-H]-	289.026	31661259
DeepCCS	[M+H]+	304.691	30932474
DeepCCS	[M-H]-	302.296	30932474
DeepCCS	[M-2H]-	335.18	30932474
DeepCCS	[M+Na]+	310.594	30932474
AllCCS	[M+H]+	279.6	32859911
AllCCS	[M+H-H2O]+	279.5	32859911
AllCCS	[M+NH4]+	279.6	32859911
AllCCS	[M+Na]+	279.6	32859911
AllCCS	[M-H]-	272.8	32859911
AllCCS	[M+Na-2H]-	280.2	32859911
AllCCS	[M+HCOO]-	288.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DG(13D5/13D5/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1	4980.4	Standard polar	33892256
DG(13D5/13D5/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1	5289.7	Standard non polar	33892256
DG(13D5/13D5/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1)OC(=O)CCCCCCCCCCCCC1=C(C)C(C)=C(CCCCC)O1	5604.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - DG(13D5/13D5/0:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DG(13D5/13D5/0:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-19	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 10V, Positive-QTOF	splash10-03dr-1005900230-fd8a0e04b8d5b5cb9db5	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 20V, Positive-QTOF	splash10-02ti-4308933400-29009f2b3b93f8d1f343	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 40V, Positive-QTOF	splash10-014i-4109454200-bd39b6a8a1e27d41d6a3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 10V, Negative-QTOF	splash10-06w9-0009400030-ddcfcd1e93f8bd940f65	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 20V, Negative-QTOF	splash10-004i-1109300100-5ea7a31748981847ec34	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 40V, Negative-QTOF	splash10-004i-1209100000-60b4820dd069f1bd6254	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 10V, Negative-QTOF	splash10-01t9-5009400040-c5ce4a9186cc2beb4703	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 20V, Negative-QTOF	splash10-0adi-9008300000-e23c7a63d196ba8ea275	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 40V, Negative-QTOF	splash10-0bvi-8119000000-b35109b70fb3a1b5b799	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 10V, Positive-QTOF	splash10-001i-0000000090-4e757575c1772e8385f6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 20V, Positive-QTOF	splash10-000j-0000900630-1baf784647ddc49f254c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 40V, Positive-QTOF	splash10-0019-0000900170-aba6669da3e82e33a63b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 10V, Positive-QTOF	splash10-000i-0000000090-2fb2518c6ba2cf10ab76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 20V, Positive-QTOF	splash10-000i-0000000090-2fb2518c6ba2cf10ab76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 40V, Positive-QTOF	splash10-0a4i-0000900010-aed2aa2036abce150170	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 10V, Positive-QTOF	splash10-03di-0019400330-a220f31d66e8fbf62a6a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 20V, Positive-QTOF	splash10-03dr-0009300200-9c03fbdb3207070b8746	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13D5/13D5/0:0) 40V, Positive-QTOF	splash10-0w9c-0906010000-7c816e4857a29d319c48	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(13D5/13D5)		Not Available
Phosphatidylethanolamine Biosynthesis PE(13D5/13D5)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

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

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

2. Pancreatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Not Available
Gene Name:: PNLIP
Uniprot ID:: P16233
Molecular weight:: 51156.48

Enzyme Details

3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB1
Uniprot ID:: Q9NQ66
Molecular weight:: 138565.805

Enzyme Details

4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:: PLCB4
Uniprot ID:: Q15147
Molecular weight:: 136105.065

Enzyme Details

5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB2
Uniprot ID:: Q00722
Molecular weight:: 134023.21

Enzyme Details

6. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

7. Hepatic triacylglycerol lipase

General function:: Involved in catalytic activity
Specific function:: Hepatic lipase has the capacity to catalyze hydrolysis of phospholipids, mono-, di-, and triglycerides, and acyl-CoA thioesters. It is an important enzyme in HDL metabolism. Hepatic lipase binds heparin.
Gene Name:: LIPC
Uniprot ID:: P11150
Molecular weight:: 55914.1

Enzyme Details

8. Lysosomal acid lipase/cholesteryl ester hydrolase

General function:: Involved in lipid metabolic process
Specific function:: Crucial for the intracellular hydrolysis of cholesteryl esters and triglycerides that have been internalized via receptor-mediated endocytosis of lipoprotein particles. Important in mediating the effect of LDL (low density lipoprotein) uptake on suppression of hydroxymethylglutaryl-CoA reductase and activation of endogenous cellular cholesteryl ester formation.
Gene Name:: LIPA
Uniprot ID:: P38571
Molecular weight:: 45418.71

Enzyme Details

9. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3

General function:: Involved in calcium ion binding
Specific function:: The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:: PLCB3
Uniprot ID:: Q01970
Molecular weight:: 138797.725

Enzyme Details

10. Inactive pancreatic lipase-related protein 1

General function:: Involved in catalytic activity
Specific function:: May function as inhibitor of dietary triglyceride digestion. Lacks detectable lipase activity towards triglycerides, diglycerides, phosphatidylcholine, galactolipids or cholesterol esters (in vitro) (By similarity).
Gene Name:: PNLIPRP1
Uniprot ID:: P54315
Molecular weight:: Not Available

Transporters

Enzyme Details

1. Long-chain fatty acid transport protein 1

General function:: Lipid transport and metabolism
Specific function:: Involved in translocation of long-chain fatty acids (LFCA) across the plasma membrane. The LFCA import appears to be hormone-regulated in a tissue-specific manner. In adipocytes, but not myocytes, insulin induces a rapid translocation of FATP1 from intracellular compartments to the plasma membrane, paralleled by increased LFCA uptake. May act directly as a bona fide transporter, or alternatively, in a cytoplasmic or membrane- associated multimeric protein complex to trap and draw fatty acids towards accumulation. Plays a pivotal role in regulating available LFCA substrates from exogenous sources in tissues undergoing high levels of beta-oxidation or triglyceride synthesis. May be involved in regulation of cholesterol metabolism. Has acyl-CoA ligase activity for long-chain and very-long-chain fatty acids
Gene Name:: SLC27A1
Uniprot ID:: Q6PCB7
Molecular weight:: 71107.5

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

Show all enzymes and transporters

Showing metabocard for DG(13D5/13D5/0:0) (HMDB0116409)

MOL for HMDB0116409 (DG(13D5/13D5/0:0))

3D MOL for HMDB0116409 (DG(13D5/13D5/0:0))

3D SDF for HMDB0116409 (DG(13D5/13D5/0:0))

3D-SDF for HMDB0116409 (DG(13D5/13D5/0:0))

PDB for HMDB0116409 (DG(13D5/13D5/0:0))

3D PDB for HMDB0116409 (DG(13D5/13D5/0:0))

SMILES for HMDB0116409 (DG(13D5/13D5/0:0))

INCHI for HMDB0116409 (DG(13D5/13D5/0:0))

Structure for HMDB0116409 (DG(13D5/13D5/0:0))

3D Structure for HMDB0116409 (DG(13D5/13D5/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Transporters