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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 08:06:46 UTC

Update Date

2022-11-30 19:26:36 UTC

HMDB ID

HMDB0116421

Secondary Accession Numbers

None

Metabolite Identification

Common Name

DG(13M5/9M5/0:0)

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(13M5/9M5/0:0), in particular, consists of one chain of 13-(3-methyl-5-pentylfuran-2-yl)tridecanoic 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


  Mrv1652309091710062D          

 53 54  0  0  1  0            999 V2000
   25.1058    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
   19.8420    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
   24.2853    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
   23.8004    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
   16.0820    0.1105    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
   16.7965   -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
   17.5109    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
   18.2254   -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
   22.9799    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
   18.9399    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
   22.4950    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
   19.6543   -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
   21.2620    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
   20.4551    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
   21.6745    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
   20.3688    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
   21.1225   -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
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 18 15  1  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21  7  1  0  0  0  0
 22  8  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
 31 25  1  0  0  0  0
 32 26  1  0  0  0  0
 37  3  1  0  0  0  0
 37 33  1  0  0  0  0
 38  4  1  0  0  0  0
 38 34  1  0  0  0  0
 39 27  1  0  0  0  0
 39 33  2  0  0  0  0
 40 28  1  0  0  0  0
 40 34  2  0  0  0  0
 41 35  1  0  0  0  0
 41 36  1  0  0  0  0
 42 29  1  0  0  0  0
 42 37  2  0  0  0  0
 43 30  1  0  0  0  0
 43 38  2  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 46 35  1  0  0  0  0
 47 44  2  0  0  0  0
 48 45  2  0  0  0  0
 49 36  1  0  0  0  0
 49 44  1  0  0  0  0
 50 39  1  0  0  0  0
 50 42  1  0  0  0  0
 51 40  1  0  0  0  0
 51 43  1  0  0  0  0
 41 52  1  6  0  0  0
 52 45  1  0  0  0  0
 41 53  1  6  0  0  0
M  END

HMDB0116421
     RDKit          3D
DG(13M5/9M5/0:0)
128129  0  0  0  0  0  0  0  0999 V2000
   17.5078   -0.4227    2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8342    0.4996    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3483    0.4088    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8397   -1.0098    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3575   -1.1264    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6142   -0.3331    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1329    0.2531   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0950    0.8941   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2072    1.6596   -2.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9771    0.6612   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020    1.1540   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9998    0.2935   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5769    0.8195   -2.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0283   -0.0375   -3.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8754   -1.4563   -3.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773   -2.2577   -2.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494   -2.2149   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -1.2743   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102    0.1704   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659    0.8247    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    0.4061    1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    1.1141    2.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.7421    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    1.3129    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -0.2771    1.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -0.7575    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.3135    1.1061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4515    0.9354    2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    0.0231    3.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.2410    0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    0.2442   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    1.2038   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -0.4867   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7918    0.1572   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890    1.5357   -2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3208    1.8362   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6821    1.3345   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0857   -0.0575   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8447   -0.8449    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5079   -0.3242    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9681   -0.2630    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6968    0.7846    1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9805    0.4140    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0411    1.4277    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3982    0.8667    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4647    0.0810   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8667   -0.4823   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1238   -1.3695    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0679   -0.9321    1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7617   -1.4004    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2911   -2.7955    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -0.0560    0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9007   -0.3801    3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5650   -0.1396    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4793   -1.4503    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1351    0.2803    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1306    1.5427    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8288    1.1687    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1986    0.6909    2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3609   -1.7304    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0311   -1.2342    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0874   -2.2014    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202   -0.7058    2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1634    0.2483   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875    1.0767   -3.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6601    2.6349   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2731    1.9492   -2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    2.2357   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9726    1.0109    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5563    0.3481   -2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8618   -0.7164   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    1.0611   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868    1.8343   -2.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6850    0.1510   -4.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    0.4388   -3.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8984   -1.9225   -4.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9683   -1.8743   -2.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -3.3756   -2.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9902   -2.4569   -3.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903   -2.0774   -0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1948   -3.2552   -0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816   -1.5711    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -1.5503   -0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    0.4496    0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047    0.6581   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307    0.5750   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.9194    0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -0.6840    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025    0.6766    2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    2.2149    2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    0.6948    3.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329   -1.5558    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -1.2264    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    1.1412    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    1.4581    2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321    1.7157    2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -0.6814    3.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740   -1.4629   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -0.7989   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5504   -0.5670   -2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248    0.2279   -3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665    2.1462   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5162    1.9947   -3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4045    2.9784   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417    1.6133    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3124    1.9080   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1105    1.7681   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2287   -0.0697   -1.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7789   -0.7122   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309091710062D          

 53 54  0  0  1  0            999 V2000
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 41 52  1  6  0  0  0
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 41 53  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0116421

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O7/c1-5-7-21-27-39-33-37(3)42(50-39)29-23-17-13-11-9-10-12-14-19-25-31-44(47)49-36-41(35-46)52-45(48)32-26-20-16-15-18-24-30-43-38(4)34-40(51-43)28-22-8-6-2/h33-34,41,46H,5-32,35-36H2,1-4H3/t41-/m0/s1

> <INCHI_KEY>
VZPDONNRKBXVSB-RWYGWLOXSA-N

> <FORMULA>
C45H76O7

> <MOLECULAR_WEIGHT>
729.096

> <EXACT_MASS>
728.559104787

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
91.75014014189664

> <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 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate

> <ALOGPS_LOGP>
8.90

> <JCHEM_LOGP>
13.661252979999997

> <ALOGPS_LOGS>
-5.76

> <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>
213.20650000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propyl 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0116421
     RDKit          3D
DG(13M5/9M5/0:0)
128129  0  0  0  0  0  0  0  0999 V2000
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   11.3241   -0.0560    0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9007   -0.3801    3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5650   -0.1396    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4793   -1.4503    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1351    0.2803    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1306    1.5427    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8288    1.1687    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1986    0.6909    2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3609   -1.7304    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0311   -1.2342    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6601    2.6349   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0599   -0.6840    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9478    0.6948    3.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9491   -1.2264    0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060    1.1412    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    1.4581    2.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2936   -0.6814    3.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6740   -1.4629   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6965   -0.7989   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5504   -0.5670   -2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0248    0.2279   -3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3665    2.1462   -1.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5162    1.9947   -3.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4045    2.9784   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8417    1.6133    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3124    1.9080   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1105    1.7681   -2.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7789   -0.7122   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7919   -0.9962    0.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2560   -1.8967    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2207   -1.0244    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1230    0.6661    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9623    2.1545    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8214    2.0473    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1170    1.7289    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6540    0.2167    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3251    0.8406   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.5624    0.3799   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9654   -1.0091   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4317   -0.7599    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9700   -2.0528    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2358   -1.9757    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9362   -1.5713    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0319   -3.4018    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3129   -2.8185    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1150   -3.3327    0.7523 H   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      46.864   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      37.038   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      45.333   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      44.427   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      30.020   0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.686  -0.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.353  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.352   0.206   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.687   0.206   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.019  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.347  -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      34.021  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.013   0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.685   0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.015  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.896   1.809   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.583   0.486   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.354   0.206   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.680  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.351  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.348   0.206   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.991   0.563   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.956  -0.921   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      36.688  -0.564   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.346   0.206   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.018   0.206   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.682  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      39.689   2.058   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.345  -2.415   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.683   1.746   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.017  -0.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.183   1.738   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.851  -2.095   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.459   0.724   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.425  -1.082   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.683   0.206   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      38.022   0.206   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.012  -0.564   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.684  -0.564   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.016   0.206   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.349   2.516   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      20.684  -2.104   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      14.016   1.746   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      19.350   0.206   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      39.429  -0.420   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.606   0.063   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      15.349  -0.564   0.000  0.00  0.00           O+0
HETATM   53  H   UNK     0      18.017   0.976   0.000  0.00  0.00           H+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5    1    7                                                       
CONECT    6    2    8                                                       
CONECT    7    5   21                                                       
CONECT    8    6   22                                                       
CONECT    9   10   11                                                       
CONECT   10    9   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   17                                                       
CONECT   14   12   19                                                       
CONECT   15   16   18                                                       
CONECT   16   15   20                                                       
CONECT   17   13   23                                                       
CONECT   18   15   24                                                       
CONECT   19   14   25                                                       
CONECT   20   16   26                                                       
CONECT   21    7   27                                                       
CONECT   22    8   28                                                       
CONECT   23   17   29                                                       
CONECT   24   18   30                                                       
CONECT   25   19   31                                                       
CONECT   26   20   32                                                       
CONECT   27   21   39                                                       
CONECT   28   22   40                                                       
CONECT   29   23   42                                                       
CONECT   30   24   43                                                       
CONECT   31   25   44                                                       
CONECT   32   26   45                                                       
CONECT   33   37   39                                                       
CONECT   34   38   40                                                       
CONECT   35   41   46                                                       
CONECT   36   41   49                                                       
CONECT   37    3   33   42                                                  
CONECT   38    4   34   43                                                  
CONECT   39   27   33   50                                                  
CONECT   40   28   34   51                                                  
CONECT   41   35   36   52   53                                             
CONECT   42   29   37   50                                                  
CONECT   43   30   38   51                                                  
CONECT   44   31   47   49                                                  
CONECT   45   32   48   52                                                  
CONECT   46   35                                                            
CONECT   47   44                                                            
CONECT   48   45                                                            
CONECT   49   36   44                                                       
CONECT   50   39   42                                                       
CONECT   51   40   43                                                       
CONECT   52   41   45                                                       
CONECT   53   41                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

COMPND    HMDB0116421
HETATM    1  C1  UNL     1      17.508  -0.423   2.331  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.834   0.500   1.341  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.348   0.409   1.555  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.840  -1.010   1.341  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.358  -1.126   1.526  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.614  -0.333   0.504  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.133   0.253  -0.626  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.095   0.894  -1.292  1.00  0.00           C  
HETATM    9  C9  UNL     1      12.207   1.660  -2.563  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.977   0.661  -0.522  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.602   1.154  -0.832  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.000   0.294  -1.927  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.577   0.819  -2.255  1.00  0.00           C  
HETATM   14  C14 UNL     1       7.028  -0.037  -3.336  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.875  -1.456  -3.108  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.977  -2.258  -2.359  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.549  -2.215  -0.988  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.567  -1.274  -0.441  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.710   0.170  -0.452  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.466   0.825   0.183  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.273   0.406   1.595  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.066   1.114   2.167  1.00  0.00           C  
HETATM   23  C23 UNL     1       0.879   0.742   1.376  1.00  0.00           C  
HETATM   24  O1  UNL     1       0.565   1.313   0.304  1.00  0.00           O  
HETATM   25  O2  UNL     1       0.067  -0.277   1.825  1.00  0.00           O  
HETATM   26  C24 UNL     1      -1.092  -0.758   1.223  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.138   0.313   1.106  1.00  0.00           C  
HETATM   28  C26 UNL     1      -2.452   0.935   2.463  1.00  0.00           C  
HETATM   29  O3  UNL     1      -2.953   0.023   3.364  1.00  0.00           O  
HETATM   30  O4  UNL     1      -3.293  -0.241   0.533  1.00  0.00           O  
HETATM   31  C27 UNL     1      -3.864   0.244  -0.627  1.00  0.00           C  
HETATM   32  O5  UNL     1      -3.362   1.204  -1.211  1.00  0.00           O  
HETATM   33  C28 UNL     1      -5.102  -0.487  -1.069  1.00  0.00           C  
HETATM   34  C29 UNL     1      -5.792   0.157  -2.214  1.00  0.00           C  
HETATM   35  C30 UNL     1      -6.289   1.536  -2.003  1.00  0.00           C  
HETATM   36  C31 UNL     1      -7.321   1.836  -1.009  1.00  0.00           C  
HETATM   37  C32 UNL     1      -8.682   1.334  -1.107  1.00  0.00           C  
HETATM   38  C33 UNL     1      -9.086  -0.057  -1.055  1.00  0.00           C  
HETATM   39  C34 UNL     1      -8.845  -0.845   0.175  1.00  0.00           C  
HETATM   40  C35 UNL     1      -9.508  -0.324   1.420  1.00  0.00           C  
HETATM   41  C36 UNL     1     -10.968  -0.263   1.372  1.00  0.00           C  
HETATM   42  O6  UNL     1     -11.697   0.785   1.210  1.00  0.00           O  
HETATM   43  C37 UNL     1     -12.980   0.414   1.225  1.00  0.00           C  
HETATM   44  C38 UNL     1     -14.041   1.428   1.063  1.00  0.00           C  
HETATM   45  C39 UNL     1     -15.398   0.867   0.882  1.00  0.00           C  
HETATM   46  C40 UNL     1     -15.465   0.081  -0.404  1.00  0.00           C  
HETATM   47  C41 UNL     1     -16.867  -0.482  -0.520  1.00  0.00           C  
HETATM   48  C42 UNL     1     -17.124  -1.369   0.667  1.00  0.00           C  
HETATM   49  C43 UNL     1     -13.068  -0.932   1.407  1.00  0.00           C  
HETATM   50  C44 UNL     1     -11.762  -1.400   1.505  1.00  0.00           C  
HETATM   51  C45 UNL     1     -11.291  -2.795   1.708  1.00  0.00           C  
HETATM   52  O7  UNL     1      11.324  -0.056   0.511  1.00  0.00           O  
HETATM   53  H1  UNL     1      16.901  -0.380   3.261  1.00  0.00           H  
HETATM   54  H2  UNL     1      18.565  -0.140   2.524  1.00  0.00           H  
HETATM   55  H3  UNL     1      17.479  -1.450   1.879  1.00  0.00           H  
HETATM   56  H4  UNL     1      17.135   0.280   0.297  1.00  0.00           H  
HETATM   57  H5  UNL     1      17.131   1.543   1.584  1.00  0.00           H  
HETATM   58  H6  UNL     1      14.829   1.169   0.968  1.00  0.00           H  
HETATM   59  H7  UNL     1      15.199   0.691   2.651  1.00  0.00           H  
HETATM   60  H8  UNL     1      15.361  -1.730   1.973  1.00  0.00           H  
HETATM   61  H9  UNL     1      15.031  -1.234   0.251  1.00  0.00           H  
HETATM   62  H10 UNL     1      13.087  -2.201   1.478  1.00  0.00           H  
HETATM   63  H11 UNL     1      13.120  -0.706   2.545  1.00  0.00           H  
HETATM   64  H12 UNL     1      14.163   0.248  -1.012  1.00  0.00           H  
HETATM   65  H13 UNL     1      11.888   1.077  -3.445  1.00  0.00           H  
HETATM   66  H14 UNL     1      11.660   2.635  -2.495  1.00  0.00           H  
HETATM   67  H15 UNL     1      13.273   1.949  -2.738  1.00  0.00           H  
HETATM   68  H16 UNL     1       9.598   2.236  -1.093  1.00  0.00           H  
HETATM   69  H17 UNL     1       8.973   1.011   0.068  1.00  0.00           H  
HETATM   70  H18 UNL     1       9.556   0.348  -2.875  1.00  0.00           H  
HETATM   71  H19 UNL     1       8.862  -0.716  -1.526  1.00  0.00           H  
HETATM   72  H20 UNL     1       7.045   1.061  -1.385  1.00  0.00           H  
HETATM   73  H21 UNL     1       7.787   1.834  -2.779  1.00  0.00           H  
HETATM   74  H22 UNL     1       7.685   0.151  -4.275  1.00  0.00           H  
HETATM   75  H23 UNL     1       6.048   0.439  -3.729  1.00  0.00           H  
HETATM   76  H24 UNL     1       6.898  -1.923  -4.233  1.00  0.00           H  
HETATM   77  H25 UNL     1       7.968  -1.874  -2.846  1.00  0.00           H  
HETATM   78  H26 UNL     1       6.385  -3.376  -2.501  1.00  0.00           H  
HETATM   79  H27 UNL     1       4.990  -2.457  -3.026  1.00  0.00           H  
HETATM   80  H28 UNL     1       6.490  -2.077  -0.311  1.00  0.00           H  
HETATM   81  H29 UNL     1       5.195  -3.255  -0.624  1.00  0.00           H  
HETATM   82  H30 UNL     1       4.482  -1.571   0.682  1.00  0.00           H  
HETATM   83  H31 UNL     1       3.502  -1.550  -0.794  1.00  0.00           H  
HETATM   84  H32 UNL     1       5.598   0.450   0.180  1.00  0.00           H  
HETATM   85  H33 UNL     1       4.805   0.658  -1.420  1.00  0.00           H  
HETATM   86  H34 UNL     1       2.631   0.575  -0.487  1.00  0.00           H  
HETATM   87  H35 UNL     1       3.618   1.919   0.170  1.00  0.00           H  
HETATM   88  H36 UNL     1       3.060  -0.684   1.732  1.00  0.00           H  
HETATM   89  H37 UNL     1       4.203   0.677   2.157  1.00  0.00           H  
HETATM   90  H38 UNL     1       2.217   2.215   2.215  1.00  0.00           H  
HETATM   91  H39 UNL     1       1.948   0.695   3.208  1.00  0.00           H  
HETATM   92  H40 UNL     1      -1.533  -1.556   1.885  1.00  0.00           H  
HETATM   93  H41 UNL     1      -0.949  -1.226   0.244  1.00  0.00           H  
HETATM   94  H42 UNL     1      -1.806   1.141   0.440  1.00  0.00           H  
HETATM   95  H43 UNL     1      -1.535   1.458   2.827  1.00  0.00           H  
HETATM   96  H44 UNL     1      -3.232   1.716   2.275  1.00  0.00           H  
HETATM   97  H45 UNL     1      -2.294  -0.681   3.570  1.00  0.00           H  
HETATM   98  H46 UNL     1      -4.674  -1.463  -1.483  1.00  0.00           H  
HETATM   99  H47 UNL     1      -5.696  -0.799  -0.221  1.00  0.00           H  
HETATM  100  H48 UNL     1      -6.550  -0.567  -2.584  1.00  0.00           H  
HETATM  101  H49 UNL     1      -5.025   0.228  -3.053  1.00  0.00           H  
HETATM  102  H50 UNL     1      -5.366   2.146  -1.713  1.00  0.00           H  
HETATM  103  H51 UNL     1      -6.516   1.995  -3.020  1.00  0.00           H  
HETATM  104  H52 UNL     1      -7.404   2.978  -0.920  1.00  0.00           H  
HETATM  105  H53 UNL     1      -6.842   1.613   0.014  1.00  0.00           H  
HETATM  106  H54 UNL     1      -9.312   1.908  -0.354  1.00  0.00           H  
HETATM  107  H55 UNL     1      -9.110   1.768  -2.088  1.00  0.00           H  
HETATM  108  H56 UNL     1     -10.229  -0.070  -1.187  1.00  0.00           H  
HETATM  109  H57 UNL     1      -8.779  -0.712  -1.923  1.00  0.00           H  
HETATM  110  H58 UNL     1      -7.792  -0.996   0.421  1.00  0.00           H  
HETATM  111  H59 UNL     1      -9.256  -1.897   0.056  1.00  0.00           H  
HETATM  112  H60 UNL     1      -9.221  -1.024   2.245  1.00  0.00           H  
HETATM  113  H61 UNL     1      -9.123   0.666   1.732  1.00  0.00           H  
HETATM  114  H62 UNL     1     -13.962   2.155   1.902  1.00  0.00           H  
HETATM  115  H63 UNL     1     -13.821   2.047   0.143  1.00  0.00           H  
HETATM  116  H64 UNL     1     -16.117   1.729   0.842  1.00  0.00           H  
HETATM  117  H65 UNL     1     -15.654   0.217   1.756  1.00  0.00           H  
HETATM  118  H66 UNL     1     -15.325   0.841  -1.244  1.00  0.00           H  
HETATM  119  H67 UNL     1     -14.681  -0.680  -0.462  1.00  0.00           H  
HETATM  120  H68 UNL     1     -17.562   0.380  -0.507  1.00  0.00           H  
HETATM  121  H69 UNL     1     -16.965  -1.009  -1.476  1.00  0.00           H  
HETATM  122  H70 UNL     1     -17.432  -0.760   1.552  1.00  0.00           H  
HETATM  123  H71 UNL     1     -17.970  -2.053   0.438  1.00  0.00           H  
HETATM  124  H72 UNL     1     -16.236  -1.976   0.941  1.00  0.00           H  
HETATM  125  H73 UNL     1     -13.936  -1.571   1.487  1.00  0.00           H  
HETATM  126  H74 UNL     1     -12.032  -3.402   2.275  1.00  0.00           H  
HETATM  127  H75 UNL     1     -10.313  -2.818   2.249  1.00  0.00           H  
HETATM  128  H76 UNL     1     -11.115  -3.333   0.752  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7    7   52
CONECT    7    8   64
CONECT    8    9   10   10
CONECT    9   65   66   67
CONECT   10   11   52
CONECT   11   12   68   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   74   75
CONECT   15   16   76   77
CONECT   16   17   78   79
CONECT   17   18   80   81
CONECT   18   19   82   83
CONECT   19   20   84   85
CONECT   20   21   86   87
CONECT   21   22   88   89
CONECT   22   23   90   91
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   92   93
CONECT   27   28   30   94
CONECT   28   29   95   96
CONECT   29   97
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   98   99
CONECT   34   35  100  101
CONECT   35   36  102  103
CONECT   36   37  104  105
CONECT   37   38  106  107
CONECT   38   39  108  109
CONECT   39   40  110  111
CONECT   40   41  112  113
CONECT   41   42   50   50
CONECT   42   43
CONECT   43   44   49   49
CONECT   44   45  114  115
CONECT   45   46  116  117
CONECT   46   47  118  119
CONECT   47   48  120  121
CONECT   48  122  123  124
CONECT   49   50  125
CONECT   50   51
CONECT   51  126  127  128
END

HMDB0116421
     RDKit          3D
DG(13M5/9M5/0:0)
128129  0  0  0  0  0  0  0  0999 V2000
   17.5078   -0.4227    2.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8342    0.4996    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3483    0.4088    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8397   -1.0098    1.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3575   -1.1264    1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6142   -0.3331    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1329    0.2531   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0950    0.8941   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2072    1.6596   -2.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9771    0.6612   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6020    1.1540   -0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9998    0.2935   -1.9272 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5769    0.8195   -2.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0283   -0.0375   -3.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8754   -1.4563   -3.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9773   -2.2577   -2.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5494   -2.2149   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -1.2743   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102    0.1704   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4659    0.8247    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    0.4061    1.5952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    1.1141    2.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8786    0.7421    1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    1.3129    0.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671   -0.2771    1.8253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922   -0.7575    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.3135    1.1061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4515    0.9354    2.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    0.0231    3.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927   -0.2410    0.5329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    0.2442   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    1.2038   -1.2114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -0.4867   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7918    0.1572   -2.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2890    1.5357   -2.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3208    1.8362   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6821    1.3345   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0857   -0.0575   -1.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8447   -0.8449    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5079   -0.3242    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9681   -0.2630    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6968    0.7846    1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9805    0.4140    1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0411    1.4277    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3982    0.8667    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4647    0.0810   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8667   -0.4823   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1238   -1.3695    0.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0679   -0.9321    1.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7617   -1.4004    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2911   -2.7955    1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3241   -0.0560    0.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9007   -0.3801    3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5650   -0.1396    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4793   -1.4503    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1351    0.2803    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1306    1.5427    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8288    1.1687    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1986    0.6909    2.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3609   -1.7304    1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0311   -1.2342    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0874   -2.2014    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202   -0.7058    2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1634    0.2483   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8875    1.0767   -3.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6601    2.6349   -2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2731    1.9492   -2.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    2.2357   -1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9726    1.0109    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5563    0.3481   -2.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8618   -0.7164   -1.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    1.0611   -1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2560   -1.8967    0.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2207   -1.0244    2.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1230    0.6661    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9623    2.1545    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8214    2.0473    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1170    1.7289    0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6540    0.2167    1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3251    0.8406   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6807   -0.6799   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5624    0.3799   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9654   -1.0091   -1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4317   -0.7599    1.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9700   -2.0528    0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2358   -1.9757    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9362   -1.5713    1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0319   -3.4018    2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3129   -2.8185    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1150   -3.3327    0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S)-3-Hydroxy-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propyl 13-(3-methyl-5-pentylfuran-2-yl)tridecanoic acid	Generator
DG(MonoMe(13,5)/MonoMe(9,5)/0:0)	SMPDB
Dag(13M5/9M5)	SMPDB
Dag(MonoMe(13,5)/MonoMe(9,5))	SMPDB
Diacylglycerol(13M5/9M5)	SMPDB
Diacylglycerol(MonoMe(13,5)/MonoMe(9,5))	SMPDB
Diglyceride	SMPDB
DG(13M5/9M5/0:0)	SMPDB

Chemical Formula

C₄₅H₇₆O₇

Average Molecular Weight

729.096

Monoisotopic Molecular Weight

728.559104787

IUPAC Name

(2S)-3-hydroxy-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propyl 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate

Traditional Name

(2S)-3-hydroxy-2-{[9-(3-methyl-5-pentylfuran-2-yl)nonanoyl]oxy}propyl 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate

CAS Registry Number

Not Available

SMILES

[H][C@](CO)(COC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1

InChI Identifier

InChI=1S/C45H76O7/c1-5-7-21-27-39-33-37(3)42(50-39)29-23-17-13-11-9-10-12-14-19-25-31-44(47)49-36-41(35-46)52-45(48)32-26-20-16-15-18-24-30-43-38(4)34-40(51-43)28-22-8-6-2/h33-34,41,46H,5-32,35-36H2,1-4H3/t41-/m0/s1

InChI Key

VZPDONNRKBXVSB-RWYGWLOXSA-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(13M5/9M5) (PathBank: SMP0030312)
Phosphatidylethanolamine Biosynthesis PE(13M5/9M5) (PathBank: SMP0030393)

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	8.9	ALOGPS
logP	13.66	ChemAxon
logS	-5.8	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	36	ChemAxon
Refractivity	213.21 m³·mol⁻¹	ChemAxon
Polarizability	91.75 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]+	276.2	31661259
DarkChem	[M-H]-	266.288	31661259
DeepCCS	[M+H]+	285.234	30932474
DeepCCS	[M-H]-	282.862	30932474
DeepCCS	[M-2H]-	315.748	30932474
DeepCCS	[M+Na]+	291.313	30932474
AllCCS	[M+H]+	266.1	32859911
AllCCS	[M+H-H2O]+	265.8	32859911
AllCCS	[M+NH4]+	266.3	32859911
AllCCS	[M+Na]+	266.4	32859911
AllCCS	[M-H]-	260.8	32859911
AllCCS	[M+Na-2H]-	267.7	32859911
AllCCS	[M+HCOO]-	275.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DG(13M5/9M5/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1	4614.9	Standard polar	33892256
DG(13M5/9M5/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1	4723.6	Standard non polar	33892256
DG(13M5/9M5/0:0)	[H][C@](CO)(COC(=O)CCCCCCCCCCCCC1=C(C)C=C(CCCCC)O1)OC(=O)CCCCCCCCC1=C(C)C=C(CCCCC)O1	5008.8	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(13M5/9M5/0:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DG(13M5/9M5/0:0) 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(13M5/9M5/0:0) 10V, Positive-QTOF	splash10-072d-1039500500-fa8f4f1d7f78f90a53c6	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 20V, Positive-QTOF	splash10-0odm-4449542100-fa2bd5182cc478e0dde8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 40V, Positive-QTOF	splash10-0zfr-9718684000-97b412990d726a91ae8a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 10V, Negative-QTOF	splash10-08i1-0009200200-fcceb1865659ffbd734e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 20V, Negative-QTOF	splash10-03di-1009000000-fa9c4421e82ab10f7c34	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 40V, Negative-QTOF	splash10-08fr-1329000000-8b41a0b6ab74ce1f6393	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 10V, Positive-QTOF	splash10-0udi-0000000900-ea76338d80c113c85a7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 20V, Positive-QTOF	splash10-0udi-0000000900-ea76338d80c113c85a7f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 40V, Positive-QTOF	splash10-000l-0009600100-14eee72076b532d447fa	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 10V, Positive-QTOF	splash10-0002-0000000900-11791567c98e48525745	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 20V, Positive-QTOF	splash10-036r-0008800900-6df9da48adb5dee9cd36	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 40V, Positive-QTOF	splash10-01i1-0008800900-9cb9081b29091056cd02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 10V, Positive-QTOF	splash10-01r6-0279200600-900ef23b77d358f68b7c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 20V, Positive-QTOF	splash10-02ml-1794100100-bb280967e52456c9e3a2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 40V, Positive-QTOF	splash10-000i-3913010000-e4c90d8ad8abb72a03d8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 10V, Negative-QTOF	splash10-03fr-4009300400-a349734267a193f53745	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 20V, Negative-QTOF	splash10-05fr-9028100000-f18251ff64a01bc08beb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DG(13M5/9M5/0:0) 40V, Negative-QTOF	splash10-0a4m-6269000000-1e3a5a1f63fdd4487ee0	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(13M5/9M5)		Not Available
Phosphatidylethanolamine Biosynthesis PE(13M5/9M5)		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(13M5/9M5/0:0) (HMDB0116421)

MOL for HMDB0116421 (DG(13M5/9M5/0:0))

3D MOL for HMDB0116421 (DG(13M5/9M5/0:0))

3D SDF for HMDB0116421 (DG(13M5/9M5/0:0))

3D-SDF for HMDB0116421 (DG(13M5/9M5/0:0))

PDB for HMDB0116421 (DG(13M5/9M5/0:0))

3D PDB for HMDB0116421 (DG(13M5/9M5/0:0))

SMILES for HMDB0116421 (DG(13M5/9M5/0:0))

INCHI for HMDB0116421 (DG(13M5/9M5/0:0))

Structure for HMDB0116421 (DG(13M5/9M5/0:0))

3D Structure for HMDB0116421 (DG(13M5/9M5/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Transporters