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

enzymes (131)transporters (1) Show 132 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 08:03:09 UTC

Update Date

2022-11-30 19:26:35 UTC

HMDB ID

HMDB0116404

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(11M5/9M5/0:0)

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(11M5/9M5/0:0), in particular, consists of one chain of 11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid at the C-1 position and one chain of 9-(3-methyl-5-pentylfuran-2-yl)nonanoic 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


  Mrv1652309091710032D          

 51 52  0  0  1  0            999 V2000
   23.6769    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
   18.4130    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
   22.8564    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
   22.3715    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
   15.3675   -0.3020    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
   16.0820    0.1105    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
    3.9360   -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
   16.7965   -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
   13.2241    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
   21.5510    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
   17.5109    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
   12.5096   -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
   21.0661    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
   18.2254   -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
   11.7952    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
   19.8331    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
    8.9373    0.9355    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
   19.0261    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
   20.2456    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
    8.9373    0.1105    0.0000 C   0  0  1  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
    1.0781   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807   -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
    8.2228    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3662    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6936   -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
    8.2228   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 35  3  1  0  0  0  0
 35 31  1  0  0  0  0
 36  4  1  0  0  0  0
 36 32  1  0  0  0  0
 37 25  1  0  0  0  0
 37 31  2  0  0  0  0
 38 26  1  0  0  0  0
 38 32  2  0  0  0  0
 39 33  1  0  0  0  0
 39 34  1  0  0  0  0
 40 27  1  0  0  0  0
 40 35  2  0  0  0  0
 41 28  1  0  0  0  0
 41 36  2  0  0  0  0
 42 29  1  0  0  0  0
 43 30  1  0  0  0  0
 44 33  1  0  0  0  0
 45 42  2  0  0  0  0
 46 43  2  0  0  0  0
 47 34  1  0  0  0  0
 47 42  1  0  0  0  0
 48 37  1  0  0  0  0
 48 40  1  0  0  0  0
 49 38  1  0  0  0  0
 49 41  1  0  0  0  0
 39 50  1  6  0  0  0
 50 43  1  0  0  0  0
 39 51  1  6  0  0  0
M  END

HMDB0116404
     RDKit          3D
DG(11M5/9M5/0:0)
122123  0  0  0  0  0  0  0  0999 V2000
   15.8301   -3.0081    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0817   -1.6505    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1320   -0.6156    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8226    0.8046    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0766    1.4163   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7049    0.9367   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2082    0.0444   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8178   -0.0364   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9133   -0.9463   -1.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702    0.8170    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2923    1.1970    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6062    2.3234    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9441    2.2831   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5823    1.6607   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    0.3005   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260   -0.4920   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -0.0417   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    1.1855   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805    1.0551   -2.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -0.0628   -2.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    0.1254   -2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    1.2049   -1.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.8613   -2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -0.8701   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -0.5400   -0.1387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1477   -1.4275    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.0775    2.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -0.6766    0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552    0.3148    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    1.4755    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374   -0.0094    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422    1.2607    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820    1.2661    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4891    0.8196    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4424   -0.5989   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5964   -0.9137   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9439   -0.7252   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2637   -1.5762    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6831   -1.2193    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7560   -1.9227    0.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8437   -1.3170    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2438   -1.8669    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7680   -1.3839   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8121    0.1042   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7017    0.7783    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1421    0.3250    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4076   -0.1420    1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0308   -0.0650    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2040    1.0556    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6980    1.3922    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9870   -3.3860    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1918   -3.7412    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7658   -2.8428    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5345   -1.5369    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3899   -1.7663    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8168   -0.8059    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8080   -0.8800    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7789    1.4216    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2489    1.0434    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6376    1.3537   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9888    2.5486    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7551   -0.4988   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3057   -1.5303   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -1.6631   -2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2790   -0.4033   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6103    1.5524    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    0.2885    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3488    3.2259    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8849    2.7760    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    1.7620   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594    3.3557   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1650    1.8138   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    2.4033   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3377   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131    0.3243    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -1.5433   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   -0.7797   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648    0.2040    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -0.8700   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    1.4170   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    2.0732   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    1.1212   -2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    2.0091   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -1.0681   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.0698   -3.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.2807   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -1.9352   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.5197    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -2.4814    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.2873    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -1.5944    2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313   -0.6572    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340   -0.6193   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    1.8655    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847    1.9557    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7590    2.3687    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987    0.7724    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4385    1.4903   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5076    1.0206    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507   -0.7731   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3836   -1.2664    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702   -1.8929   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4838   -0.1552   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6889   -1.0096   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1752    0.3610   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5706   -1.4722    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2642   -2.6468    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8580   -1.5112    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1447   -2.9647    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0215   -1.7371   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7128   -1.8995   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309091710032D          

 51 52  0  0  1  0            999 V2000
   23.6769    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
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    6.0794    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0661    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
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    8.2228    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0807   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.6936   -0.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2228   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6518    0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
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 40 27  1  0  0  0  0
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 49 38  1  0  0  0  0
 49 41  1  0  0  0  0
 39 50  1  6  0  0  0
 50 43  1  0  0  0  0
 39 51  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0116404

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O7/c1-5-7-19-25-37-31-35(3)40(48-37)27-21-15-11-9-10-12-17-23-29-42(45)47-34-39(33-44)50-43(46)30-24-18-14-13-16-22-28-41-36(4)32-38(49-41)26-20-8-6-2/h31-32,39,44H,5-30,33-34H2,1-4H3/t39-/m0/s1

> <INCHI_KEY>
TZKDDPIOJXBILV-KDXMTYKHSA-N

> <FORMULA>
C43H72O7

> <MOLECULAR_WEIGHT>
701.042

> <EXACT_MASS>
700.527804658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
88.97460094244124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propyl 11-(3-methyl-5-pentylfuran-2-yl)undecanoate

> <ALOGPS_LOGP>
8.63

> <JCHEM_LOGP>
12.772115649999998

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3691187685530046

> <JCHEM_POLAR_SURFACE_AREA>
99.11

> <JCHEM_REFRACTIVITY>
204.00450000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propyl 11-(3-methyl-5-pentylfuran-2-yl)undecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116404
     RDKit          3D
DG(11M5/9M5/0:0)
122123  0  0  0  0  0  0  0  0999 V2000
   15.8301   -3.0081    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0817   -1.6505    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1320   -0.6156    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8226    0.8046    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0766    1.4163   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2082    0.0444   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8178   -0.0364   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9133   -0.9463   -1.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702    0.8170    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2923    1.1970    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6062    2.3234    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9441    2.2831   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5823    1.6607   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    0.3005   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260   -0.4920   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0805    1.0551   -2.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -0.0628   -2.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    0.1254   -2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    1.2049   -1.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.8613   -2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -0.8701   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -0.5400   -0.1387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1477   -1.4275    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.0775    2.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -0.6766    0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2637   -1.5762    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6831   -1.2193    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.8437   -1.3170    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2438   -1.8669    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7680   -1.3839   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8121    0.1042   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7017    0.7783    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1421    0.3250    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4076   -0.1420    1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0308   -0.0650    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2040    1.0556    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6980    1.3922    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9870   -3.3860    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1918   -3.7412    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7658   -2.8428    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5345   -1.5369    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3899   -1.7663    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8168   -0.8059    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8080   -0.8800    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7789    1.4216    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2489    1.0434    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6376    1.3537   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9888    2.5486    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7551   -0.4988   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3057   -1.5303   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -1.6631   -2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2790   -0.4033   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6103    1.5524    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    0.2885    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3488    3.2259    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8849    2.7760    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    1.7620   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594    3.3557   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1650    1.8138   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    2.4033   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3377   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131    0.3243    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -1.5433   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   -0.7797   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648    0.2040    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -0.8700   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    1.4170   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    2.0732   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    1.1212   -2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    2.0091   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -1.0681   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.0698   -3.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.2807   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -1.9352   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.5197    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -2.4814    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.2873    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -1.5944    2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313   -0.6572    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340   -0.6193   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    1.8655    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847    1.9557    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7590    2.3687    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987    0.7724    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4385    1.4903   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5076    1.0206    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507   -0.7731   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3836   -1.2664    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702   -1.8929   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4838   -0.1552   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6889   -1.0096   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1752    0.3610   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5706   -1.4722    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2642   -2.6468    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8580   -1.5112    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1447   -2.9647    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0215   -1.7371   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7128   -1.8995   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7762    0.4814   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0819    0.3721   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6399    1.8700    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3766    0.6217    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6111    0.2827    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2578   -0.6451    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6571    1.0669   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0597    0.5999    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2411    0.7142    2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0537    1.8524    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7448    1.5437    2.9414 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  2  0
  7  8  1  0
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  8 10  2  0
 10 11  1  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      44.197   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      34.371   2.768   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.996  -3.126   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.665   2.894   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.741   2.054   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.760   1.648   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.114   0.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.686  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.352   0.206   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.020   0.206   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.019  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.347  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.681   0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.353  -0.564   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.685   0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.229   1.809   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.583   0.486   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.687   0.206   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.351  -0.564   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.323   0.563   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.021  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.018   0.206   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      37.022   2.058   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.683   1.746   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.017  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.515   1.738   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.792   0.724   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.683   0.206   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.354   0.206   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.684  -0.564   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.016   0.206   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      15.349   2.516   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      20.684  -2.104   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      14.016   1.746   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      19.350   0.206   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      36.761  -0.420   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.606   0.063   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      15.349  -0.564   0.000  0.00  0.00           O+0
HETATM   51  H   UNK     0      18.017   0.976   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5    1    7                                                       
CONECT    6    2    8                                                       
CONECT    7    5   19                                                       
CONECT    8    6   20                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    9   15                                                       
CONECT   12   10   17                                                       
CONECT   13   14   16                                                       
CONECT   14   13   18                                                       
CONECT   15   11   21                                                       
CONECT   16   13   22                                                       
CONECT   17   12   23                                                       
CONECT   18   14   24                                                       
CONECT   19    7   25                                                       
CONECT   20    8   26                                                       
CONECT   21   15   27                                                       
CONECT   22   16   28                                                       
CONECT   23   17   29                                                       
CONECT   24   18   30                                                       
CONECT   25   19   37                                                       
CONECT   26   20   38                                                       
CONECT   27   21   40                                                       
CONECT   28   22   41                                                       
CONECT   29   23   42                                                       
CONECT   30   24   43                                                       
CONECT   31   35   37                                                       
CONECT   32   36   38                                                       
CONECT   33   39   44                                                       
CONECT   34   39   47                                                       
CONECT   35    3   31   40                                                  
CONECT   36    4   32   41                                                  
CONECT   37   25   31   48                                                  
CONECT   38   26   32   49                                                  
CONECT   39   33   34   50   51                                             
CONECT   40   27   35   48                                                  
CONECT   41   28   36   49                                                  
CONECT   42   29   45   47                                                  
CONECT   43   30   46   50                                                  
CONECT   44   33                                                            
CONECT   45   42                                                            
CONECT   46   43                                                            
CONECT   47   34   42                                                       
CONECT   48   37   40                                                       
CONECT   49   38   41                                                       
CONECT   50   39   43                                                       
CONECT   51   39                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  104    0
END

COMPND    HMDB0116404
HETATM    1  C1  UNL     1      15.830  -3.008   1.131  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.082  -1.650   1.091  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.132  -0.616   1.013  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.823   0.805   1.006  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.077   1.416  -0.083  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.705   0.937  -0.306  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.208   0.044  -1.196  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.818  -0.036  -0.969  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.913  -0.946  -1.719  1.00  0.00           C  
HETATM   10  C10 UNL     1      11.570   0.817   0.046  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.292   1.197   0.749  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.606   2.323   0.100  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.944   2.283  -1.190  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.582   1.661  -1.222  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.469   0.301  -0.755  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.226  -0.492  -0.886  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.995  -0.042  -0.270  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.380   1.186  -0.830  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.081   1.055  -2.314  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.171  -0.063  -2.670  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.835   0.125  -2.076  1.00  0.00           C  
HETATM   22  O1  UNL     1       1.529   1.205  -1.543  1.00  0.00           O  
HETATM   23  O2  UNL     1       0.873  -0.861  -2.079  1.00  0.00           O  
HETATM   24  C22 UNL     1      -0.402  -0.870  -1.603  1.00  0.00           C  
HETATM   25  C23 UNL     1      -0.608  -0.540  -0.139  1.00  0.00           C  
HETATM   26  C24 UNL     1       0.148  -1.427   0.792  1.00  0.00           C  
HETATM   27  O3  UNL     1      -0.141  -1.077   2.115  1.00  0.00           O  
HETATM   28  O4  UNL     1      -1.993  -0.677   0.100  1.00  0.00           O  
HETATM   29  C25 UNL     1      -2.855   0.315   0.473  1.00  0.00           C  
HETATM   30  O5  UNL     1      -2.438   1.476   0.636  1.00  0.00           O  
HETATM   31  C26 UNL     1      -4.337  -0.009   0.683  1.00  0.00           C  
HETATM   32  C27 UNL     1      -5.042   1.261   0.922  1.00  0.00           C  
HETATM   33  C28 UNL     1      -6.482   1.266   1.192  1.00  0.00           C  
HETATM   34  C29 UNL     1      -7.489   0.820   0.219  1.00  0.00           C  
HETATM   35  C30 UNL     1      -7.442  -0.599  -0.231  1.00  0.00           C  
HETATM   36  C31 UNL     1      -8.596  -0.914  -1.191  1.00  0.00           C  
HETATM   37  C32 UNL     1      -9.944  -0.725  -0.613  1.00  0.00           C  
HETATM   38  C33 UNL     1     -10.264  -1.576   0.593  1.00  0.00           C  
HETATM   39  C34 UNL     1     -11.683  -1.219   0.967  1.00  0.00           C  
HETATM   40  O6  UNL     1     -12.756  -1.923   0.739  1.00  0.00           O  
HETATM   41  C35 UNL     1     -13.844  -1.317   1.197  1.00  0.00           C  
HETATM   42  C36 UNL     1     -15.244  -1.867   1.091  1.00  0.00           C  
HETATM   43  C37 UNL     1     -15.768  -1.384  -0.241  1.00  0.00           C  
HETATM   44  C38 UNL     1     -15.812   0.104  -0.361  1.00  0.00           C  
HETATM   45  C39 UNL     1     -16.702   0.778   0.641  1.00  0.00           C  
HETATM   46  C40 UNL     1     -18.142   0.325   0.510  1.00  0.00           C  
HETATM   47  C41 UNL     1     -13.408  -0.142   1.754  1.00  0.00           C  
HETATM   48  C42 UNL     1     -12.031  -0.065   1.616  1.00  0.00           C  
HETATM   49  C43 UNL     1     -11.204   1.056   2.094  1.00  0.00           C  
HETATM   50  O7  UNL     1      12.698   1.392   0.437  1.00  0.00           O  
HETATM   51  H1  UNL     1      15.987  -3.386   0.103  1.00  0.00           H  
HETATM   52  H2  UNL     1      15.192  -3.741   1.671  1.00  0.00           H  
HETATM   53  H3  UNL     1      16.766  -2.843   1.675  1.00  0.00           H  
HETATM   54  H4  UNL     1      14.534  -1.537   2.054  1.00  0.00           H  
HETATM   55  H5  UNL     1      14.390  -1.766   0.270  1.00  0.00           H  
HETATM   56  H6  UNL     1      16.817  -0.806   1.912  1.00  0.00           H  
HETATM   57  H7  UNL     1      16.808  -0.880   0.124  1.00  0.00           H  
HETATM   58  H8  UNL     1      16.779   1.422   1.169  1.00  0.00           H  
HETATM   59  H9  UNL     1      15.249   1.043   1.974  1.00  0.00           H  
HETATM   60  H10 UNL     1      15.638   1.354  -1.081  1.00  0.00           H  
HETATM   61  H11 UNL     1      14.989   2.549   0.080  1.00  0.00           H  
HETATM   62  H12 UNL     1      13.755  -0.499  -1.933  1.00  0.00           H  
HETATM   63  H13 UNL     1      10.306  -1.530  -1.021  1.00  0.00           H  
HETATM   64  H14 UNL     1      11.520  -1.663  -2.332  1.00  0.00           H  
HETATM   65  H15 UNL     1      10.279  -0.403  -2.421  1.00  0.00           H  
HETATM   66  H16 UNL     1      10.610   1.552   1.779  1.00  0.00           H  
HETATM   67  H17 UNL     1       9.706   0.289   0.963  1.00  0.00           H  
HETATM   68  H18 UNL     1      10.349   3.226   0.063  1.00  0.00           H  
HETATM   69  H19 UNL     1       8.885   2.776   0.906  1.00  0.00           H  
HETATM   70  H20 UNL     1       9.542   1.762  -1.994  1.00  0.00           H  
HETATM   71  H21 UNL     1       8.759   3.356  -1.571  1.00  0.00           H  
HETATM   72  H22 UNL     1       7.165   1.814  -2.257  1.00  0.00           H  
HETATM   73  H23 UNL     1       7.003   2.403  -0.523  1.00  0.00           H  
HETATM   74  H24 UNL     1       8.294  -0.338  -1.153  1.00  0.00           H  
HETATM   75  H25 UNL     1       7.613   0.324   0.410  1.00  0.00           H  
HETATM   76  H26 UNL     1       6.491  -1.543  -0.480  1.00  0.00           H  
HETATM   77  H27 UNL     1       6.062  -0.780  -1.997  1.00  0.00           H  
HETATM   78  H28 UNL     1       5.165   0.204   0.846  1.00  0.00           H  
HETATM   79  H29 UNL     1       4.217  -0.870  -0.163  1.00  0.00           H  
HETATM   80  H30 UNL     1       3.395   1.417  -0.277  1.00  0.00           H  
HETATM   81  H31 UNL     1       4.966   2.073  -0.667  1.00  0.00           H  
HETATM   82  H32 UNL     1       4.988   1.121  -2.918  1.00  0.00           H  
HETATM   83  H33 UNL     1       3.514   2.009  -2.556  1.00  0.00           H  
HETATM   84  H34 UNL     1       3.596  -1.068  -2.436  1.00  0.00           H  
HETATM   85  H35 UNL     1       3.116  -0.070  -3.803  1.00  0.00           H  
HETATM   86  H36 UNL     1      -1.146  -0.281  -2.178  1.00  0.00           H  
HETATM   87  H37 UNL     1      -0.787  -1.935  -1.698  1.00  0.00           H  
HETATM   88  H38 UNL     1      -0.343   0.520   0.074  1.00  0.00           H  
HETATM   89  H39 UNL     1      -0.167  -2.481   0.657  1.00  0.00           H  
HETATM   90  H40 UNL     1       1.245  -1.287   0.672  1.00  0.00           H  
HETATM   91  H41 UNL     1      -0.946  -1.594   2.441  1.00  0.00           H  
HETATM   92  H42 UNL     1      -4.431  -0.657   1.610  1.00  0.00           H  
HETATM   93  H43 UNL     1      -4.634  -0.619  -0.146  1.00  0.00           H  
HETATM   94  H44 UNL     1      -4.483   1.866   1.727  1.00  0.00           H  
HETATM   95  H45 UNL     1      -4.885   1.956   0.016  1.00  0.00           H  
HETATM   96  H46 UNL     1      -6.759   2.369   1.432  1.00  0.00           H  
HETATM   97  H47 UNL     1      -6.699   0.772   2.214  1.00  0.00           H  
HETATM   98  H48 UNL     1      -7.439   1.490  -0.697  1.00  0.00           H  
HETATM   99  H49 UNL     1      -8.508   1.021   0.714  1.00  0.00           H  
HETATM  100  H50 UNL     1      -6.551  -0.773  -0.883  1.00  0.00           H  
HETATM  101  H51 UNL     1      -7.384  -1.266   0.619  1.00  0.00           H  
HETATM  102  H52 UNL     1      -8.470  -1.893  -1.646  1.00  0.00           H  
HETATM  103  H53 UNL     1      -8.484  -0.155  -2.017  1.00  0.00           H  
HETATM  104  H54 UNL     1     -10.689  -1.010  -1.398  1.00  0.00           H  
HETATM  105  H55 UNL     1     -10.175   0.361  -0.406  1.00  0.00           H  
HETATM  106  H56 UNL     1      -9.571  -1.472   1.427  1.00  0.00           H  
HETATM  107  H57 UNL     1     -10.264  -2.647   0.305  1.00  0.00           H  
HETATM  108  H58 UNL     1     -15.858  -1.511   1.918  1.00  0.00           H  
HETATM  109  H59 UNL     1     -15.145  -2.965   1.064  1.00  0.00           H  
HETATM  110  H60 UNL     1     -15.022  -1.737  -1.012  1.00  0.00           H  
HETATM  111  H61 UNL     1     -16.713  -1.899  -0.525  1.00  0.00           H  
HETATM  112  H62 UNL     1     -14.776   0.481  -0.198  1.00  0.00           H  
HETATM  113  H63 UNL     1     -16.082   0.372  -1.381  1.00  0.00           H  
HETATM  114  H64 UNL     1     -16.640   1.870   0.443  1.00  0.00           H  
HETATM  115  H65 UNL     1     -16.377   0.622   1.673  1.00  0.00           H  
HETATM  116  H66 UNL     1     -18.611   0.283   1.514  1.00  0.00           H  
HETATM  117  H67 UNL     1     -18.258  -0.645   0.030  1.00  0.00           H  
HETATM  118  H68 UNL     1     -18.657   1.067  -0.142  1.00  0.00           H  
HETATM  119  H69 UNL     1     -14.060   0.600   2.228  1.00  0.00           H  
HETATM  120  H70 UNL     1     -10.241   0.714   2.532  1.00  0.00           H  
HETATM  121  H71 UNL     1     -11.054   1.852   1.334  1.00  0.00           H  
HETATM  122  H72 UNL     1     -11.745   1.544   2.941  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7    7   50
CONECT    7    8   62
CONECT    8    9   10   10
CONECT    9   63   64   65
CONECT   10   11   50
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   80   81
CONECT   19   20   82   83
CONECT   20   21   84   85
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   86   87
CONECT   25   26   28   88
CONECT   26   27   89   90
CONECT   27   91
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   96   97
CONECT   34   35   98   99
CONECT   35   36  100  101
CONECT   36   37  102  103
CONECT   37   38  104  105
CONECT   38   39  106  107
CONECT   39   40   48   48
CONECT   40   41
CONECT   41   42   47   47
CONECT   42   43  108  109
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46  114  115
CONECT   46  116  117  118
CONECT   47   48  119
CONECT   48   49
CONECT   49  120  121  122
END

HMDB0116404
     RDKit          3D
DG(11M5/9M5/0:0)
122123  0  0  0  0  0  0  0  0999 V2000
   15.8301   -3.0081    1.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0817   -1.6505    1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1320   -0.6156    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8226    0.8046    1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0766    1.4163   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7049    0.9367   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2082    0.0444   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8178   -0.0364   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9133   -0.9463   -1.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5702    0.8170    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2923    1.1970    0.7487 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6062    2.3234    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9441    2.2831   -1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5823    1.6607   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    0.3005   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2260   -0.4920   -0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9955   -0.0417   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800    1.1855   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0805    1.0551   -2.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713   -0.0628   -2.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347    0.1254   -2.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    1.2049   -1.5434 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.8613   -2.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4023   -0.8701   -1.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -0.5400   -0.1387 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1477   -1.4275    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.0775    2.1151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -0.6766    0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552    0.3148    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    1.4755    0.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3374   -0.0094    0.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0422    1.2607    0.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820    1.2661    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4891    0.8196    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4424   -0.5989   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5964   -0.9137   -1.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9439   -0.7252   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2637   -1.5762    0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6831   -1.2193    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7560   -1.9227    0.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8437   -1.3170    1.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2438   -1.8669    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7680   -1.3839   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8121    0.1042   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7017    0.7783    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.1421    0.3250    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4076   -0.1420    1.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0308   -0.0650    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2040    1.0556    2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6980    1.3922    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9870   -3.3860    0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1918   -3.7412    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7658   -2.8428    1.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5345   -1.5369    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3899   -1.7663    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8168   -0.8059    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8080   -0.8800    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7789    1.4216    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2489    1.0434    1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6376    1.3537   -1.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9888    2.5486    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7551   -0.4988   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3057   -1.5303   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204   -1.6631   -2.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2790   -0.4033   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6103    1.5524    1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    0.2885    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3488    3.2259    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8849    2.7760    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    1.7620   -1.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7594    3.3557   -1.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1650    1.8138   -2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    2.4033   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3377   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131    0.3243    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913   -1.5433   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624   -0.7797   -1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1648    0.2040    0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2173   -0.8700   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    1.4170   -0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    2.0732   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9880    1.1212   -2.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    2.0091   -2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -1.0681   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156   -0.0698   -3.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.2807   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -1.9352   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425    0.5197    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -2.4814    0.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.2873    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -1.5944    2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4313   -0.6572    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340   -0.6193   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    1.8655    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8847    1.9557    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7590    2.3687    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6987    0.7724    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4385    1.4903   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5076    1.0206    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507   -0.7731   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3836   -1.2664    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4702   -1.8929   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4838   -0.1552   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6889   -1.0096   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1752    0.3610   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5706   -1.4722    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2642   -2.6468    0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8580   -1.5112    1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1447   -2.9647    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0215   -1.7371   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7128   -1.8995   -0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7762    0.4814   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0819    0.3721   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6399    1.8700    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3766    0.6217    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6111    0.2827    1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.2578   -0.6451    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6571    1.0669   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0597    0.5999    2.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2411    0.7142    2.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0537    1.8524    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7448    1.5437    2.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-3-Hydroxy-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propyl 11-(3-methyl-5-pentylfuran-2-yl)undecanoic acid	Generator
DG(MonoMe(11,5)/MonoMe(9,5)/0:0)	SMPDB
Dag(11M5/9M5)	SMPDB
Dag(MonoMe(11,5)/MonoMe(9,5))	SMPDB
Diacylglycerol(11M5/9M5)	SMPDB
Diacylglycerol(MonoMe(11,5)/MonoMe(9,5))	SMPDB
Diglyceride	SMPDB
DG(11M5/9M5/0:0)	SMPDB

Chemical Formula

C₄₃H₇₂O₇

Average Molecular Weight

701.042

Monoisotopic Molecular Weight

700.527804658

IUPAC Name

(2S)-3-hydroxy-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propyl 11-(3-methyl-5-pentylfuran-2-yl)undecanoate

Traditional Name

(2S)-3-hydroxy-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propyl 11-(3-methyl-5-pentylfuran-2-yl)undecanoate

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1

InChI Identifier

InChI=1S/C43H72O7/c1-5-7-19-25-37-31-35(3)40(48-37)27-21-15-11-9-10-12-17-23-29-42(45)47-34-39(33-44)50-43(46)30-24-18-14-13-16-22-28-41-36(4)32-38(49-41)26-20-8-6-2/h31-32,39,44H,5-30,33-34H2,1-4H3/t39-/m0/s1

InChI Key

TZKDDPIOJXBILV-KDXMTYKHSA-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

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Phosphatidylcholine Biosynthesis PC(11M5/9M5) (PathBank: SMP0030303)
Phosphatidylethanolamine Biosynthesis PE(11M5/9M5) (PathBank: SMP0030384)

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	8.63	ALOGPS
logP	12.77	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-2.4	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	34	ChemAxon
Refractivity	204 m³·mol⁻¹	ChemAxon
Polarizability	88.97 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]+	267.859	31661259
DarkChem	[M-H]-	256.898	31661259
DeepCCS	[M+H]+	278.093	30932474
DeepCCS	[M-H]-	275.698	30932474
DeepCCS	[M-2H]-	308.582	30932474
DeepCCS	[M+Na]+	284.103	30932474
AllCCS	[M+H]+	261.4	32859911
AllCCS	[M+H-H2O]+	261.0	32859911
AllCCS	[M+NH4]+	261.7	32859911
AllCCS	[M+Na]+	261.7	32859911
AllCCS	[M-H]-	251.8	32859911
AllCCS	[M+Na-2H]-	258.4	32859911
AllCCS	[M+HCOO]-	265.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DG(11M5/9M5/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1	4501.5	Standard polar	33892256
DG(11M5/9M5/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1	4537.4	Standard non polar	33892256
DG(11M5/9M5/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1	4813.8	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(11M5/9M5/0:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DG(11M5/9M5/0:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DG(11M5/9M5/0:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 10V, Positive-QTOF	splash10-0fr6-1039001200-d5ba8678a4b246aab85c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 20V, Positive-QTOF	splash10-0fr6-4469223000-f67e5460771f166a0e92	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 40V, Positive-QTOF	splash10-0ufr-9876454000-37b9ca85985097889988	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 10V, Negative-QTOF	splash10-05n1-0009002000-a72eea814691e2dc3503	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 20V, Negative-QTOF	splash10-00kr-1129001000-a4b0063fa815badf20dd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 40V, Negative-QTOF	splash10-05n0-2349000000-7fb64a8199c65b9e13b6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 10V, Negative-QTOF	splash10-0a4v-3009103000-4c3e193061cc67c7dcf8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 20V, Negative-QTOF	splash10-00ri-6029001000-a3d1c941f80b72c1360f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 40V, Negative-QTOF	splash10-07vi-2298000000-e47b3907a709d23cc4f1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 10V, Positive-QTOF	splash10-014i-0000000900-89d2b3b6c17246b1f33d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 20V, Positive-QTOF	splash10-015c-0009003100-6463e64ee1a3d4016819	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 40V, Positive-QTOF	splash10-014l-0009000300-7631fe93d6359790e93b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 10V, Positive-QTOF	splash10-0f6x-0297103300-331ff9c0ba93fd73c652	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 20V, Positive-QTOF	splash10-00du-1793001000-eb151fff1228453ae95c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 40V, Positive-QTOF	splash10-00kr-2922000000-7cac250fc57096edca00	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 10V, Positive-QTOF	splash10-00di-0000000900-8da33bf2a3be41790422	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 20V, Positive-QTOF	splash10-00di-0000000900-8da33bf2a3be41790422	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(11M5/9M5/0:0) 40V, Positive-QTOF	splash10-0150-0009600100-ada99c1fb52431d74a51	2021-09-24	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(11M5/9M5)		Not Available
Phosphatidylethanolamine Biosynthesis PE(11M5/9M5)		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(11M5/9M5/0:0) (HMDB0116404)

MOL for HMDB0116404 (DG(11M5/9M5/0:0))

3D MOL for HMDB0116404 (DG(11M5/9M5/0:0))

3D SDF for HMDB0116404 (DG(11M5/9M5/0:0))

3D-SDF for HMDB0116404 (DG(11M5/9M5/0:0))

PDB for HMDB0116404 (DG(11M5/9M5/0:0))

3D PDB for HMDB0116404 (DG(11M5/9M5/0:0))

SMILES for HMDB0116404 (DG(11M5/9M5/0:0))

INCHI for HMDB0116404 (DG(11M5/9M5/0:0))

Structure for HMDB0116404 (DG(11M5/9M5/0:0))

3D Structure for HMDB0116404 (DG(11M5/9M5/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Transporters