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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (33)transporters (6) Show 39 proteins XML

enzymes (33)transporters (6) Show 39 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-08-03 05:15:04 UTC

Update Date

2022-11-30 19:17:40 UTC

HMDB ID

HMDB0097048

Secondary Accession Numbers

HMDB97048

Metabolite Identification

Common Name

TG(i-13:0/i-13:0/i-17:0)

Description

TG(i-13:0/i-13:0/i-17:0) belongs to the family of triradyglycerols, which are glycerolipids lipids containing a common glycerol backbone to which at least one fatty acyl group is esterified. Their general formula is [R1]OCC(CO[R2])O[R3]. TG(i-13:0/i-13:0/i-17:0) is made up of one 11-methyldodecanoyl(R1), one 11-methyldodecanoyl(R2), and one 15-methylhexadecanoyl(R3).

Structure

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

1,2-di11-methyldodecanoyl-3-15-methylhexadecanoyl-sn-glycerol TG(i-13:0/i-13:0/i-17:0)
  Mrv1652303062007452D          

 53 52  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -4.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8620   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2913   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -6.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22  6  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END

HMDB0097048
     RDKit          3D
TG(i-13:0/i-13:0/i-17:0)
140139  0  0  0  0  0  0  0  0999 V2000
    1.0154    0.0841   -4.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    0.3175   -5.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.8101   -5.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -0.3405   -5.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -1.8423   -5.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379   -2.5724   -5.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -2.2347   -4.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -2.5124   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -2.1764   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -2.4939   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129   -2.2009    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094   -2.4685    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.7623    2.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -0.2605    2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    0.4830    3.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.2700    3.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    0.5467    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    0.8006    0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.5519    1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.8263   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.8935   -0.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3462   -0.4363   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -1.4176   -1.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -2.7629   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -3.0800   -0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -3.7367   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -5.1269   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -5.7739   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -5.8530    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -6.5638    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -6.7012    2.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -5.3138    3.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -5.4811    4.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -4.2422    5.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -3.3020    5.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -2.1480    6.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602   -2.6706    4.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    1.9143    0.0389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    3.0367   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    3.2184   -1.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376    3.9864    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181    4.7306    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7413    5.5245    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    6.1919    1.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    7.0254    1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2399    6.3130    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    5.1962    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9685    4.4760    0.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613    5.2385   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    5.8480    0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830    4.8315    1.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    6.9981    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950    0.9021   -3.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -0.8708   -3.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313    0.2858   -3.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624    0.0039   -6.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    2.2057   -4.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    2.1201   -6.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    2.3148   -5.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    0.1062   -4.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742   -0.1414   -6.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637   -2.1117   -4.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -2.1846   -6.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7158   -2.4302   -6.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -3.6708   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -1.1269   -4.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990   -2.7126   -4.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5001   -3.6042   -2.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905   -1.9766   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851   -2.7771   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9608   -1.0836   -1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4153   -1.8084   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -3.5566   -0.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390   -1.1324    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2401   -2.7922    0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9300   -2.3169    2.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7909   -3.5793    2.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9205   -2.0512    3.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836   -2.0583    2.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0033   -0.0358    3.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1953    0.1000    1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344    0.2867    4.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    1.5921    3.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -0.7904    3.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256    0.8894    3.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7155    1.7502   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -0.0630   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    1.2069   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -0.4056   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5121   -0.7277    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -3.3860   -2.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -3.8204   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -5.7916   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2927   -5.1811   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8856   -5.3257   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -6.8590   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -4.8603    0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307   -6.3905    0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592   -7.5416    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -5.9654    1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -7.1573    3.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -7.3341    2.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -4.8239    3.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -4.7236    2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073   -6.2316    5.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4499   -6.0059    4.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293   -3.6716    4.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762   -4.5036    6.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854   -3.7928    6.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548   -2.1585    7.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.1657    6.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526   -2.2502    6.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -1.5769    5.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -3.0425    4.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5386   -2.6248    3.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    4.6231   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4594    3.3819    0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4261    5.4285    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020    4.0527    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    6.3091   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    4.9025   -0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406    6.8418    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548    5.3894    2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    7.8172    0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    7.5101    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465    5.9057   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9976    7.0186   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    5.5356    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    4.4329    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    3.6081    1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    3.9455   -0.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9290    5.9980   -0.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    4.5013   -0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425    6.2274    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026    3.8344    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    4.8436    2.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5724    5.2030    2.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3956    7.6309    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1019    6.6920    2.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    7.6957    1.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 21 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  3 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
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  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
  9 71  1  0
 10 72  1  0
 10 73  1  0
 11 74  1  0
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 12 77  1  0
 13 78  1  0
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 14 80  1  0
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 16 84  1  0
 16 85  1  0
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 20 87  1  0
 21 88  1  6
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 22 90  1  0
 26 91  1  0
 26 92  1  0
 27 93  1  0
 27 94  1  0
 28 95  1  0
 28 96  1  0
 29 97  1  0
 29 98  1  0
 30 99  1  0
 30100  1  0
 31101  1  0
 31102  1  0
 32103  1  0
 32104  1  0
 33105  1  0
 33106  1  0
 34107  1  0
 34108  1  0
 35109  1  0
 36110  1  0
 36111  1  0
 36112  1  0
 37113  1  0
 37114  1  0
 37115  1  0
 41116  1  0
 41117  1  0
 42118  1  0
 42119  1  0
 43120  1  0
 43121  1  0
 44122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 46126  1  0
 46127  1  0
 47128  1  0
 47129  1  0
 48130  1  0
 48131  1  0
 49132  1  0
 49133  1  0
 50134  1  0
 51135  1  0
 51136  1  0
 51137  1  0
 52138  1  0
 52139  1  0
 52140  1  0
M  END

1,2-di11-methyldodecanoyl-3-15-methylhexadecanoyl-sn-glycerol TG(i-13:0/i-13:0/i-17:0)
  Mrv1652303062007452D          

 53 52  0  0  1  0            999 V2000
   24.1443   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1832   -7.0352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2219   -6.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1442   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2606   -7.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4330   -8.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9384   -8.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4298   -4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7156   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0015   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2873   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5732   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8591   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1450   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4308   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7167   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0025   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2884   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5742   -4.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7185   -9.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0044   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2902   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5761   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8620   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1478   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4337   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7196   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0054   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2913   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5771   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8630   -8.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5462   -5.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8320   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1179   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4038   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6897   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9755   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2614   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5472   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8331   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1189   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4048   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6907   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2624   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5483   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -7.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341   -6.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  8  1  0  0  0  0
  5  3  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22  6  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 36  5  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0097048

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H88O6/c1-40(2)32-26-20-14-10-8-7-9-11-17-23-29-35-44(47)50-38-43(52-46(49)37-31-25-19-13-16-22-28-34-42(5)6)39-51-45(48)36-30-24-18-12-15-21-27-33-41(3)4/h40-43H,7-39H2,1-6H3/t43-/m1/s1

> <INCHI_KEY>
MQFSQFFRIZHRNK-VZUYHUTRSA-N

> <FORMULA>
C46H88O6

> <MOLECULAR_WEIGHT>
737.204

> <EXACT_MASS>
736.658090554

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
140

> <JCHEM_AVERAGE_POLARIZABILITY>
97.7439861609591

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,3-bis[(11-methyldodecanoyl)oxy]propyl 15-methylhexadecanoate

> <ALOGPS_LOGP>
9.76

> <JCHEM_LOGP>
16.228655653333334

> <ALOGPS_LOGS>
-7.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
218.12810000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.79e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-bis[(11-methyldodecanoyl)oxy]propyl 15-methylhexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0097048
     RDKit          3D
TG(i-13:0/i-13:0/i-17:0)
140139  0  0  0  0  0  0  0  0999 V2000
    1.0154    0.0841   -4.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    0.3175   -5.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.8101   -5.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -0.3405   -5.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -1.8423   -5.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379   -2.5724   -5.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -2.2347   -4.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -2.5124   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -2.1764   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -2.4939   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129   -2.2009    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094   -2.4685    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.7623    2.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -0.2605    2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    0.4830    3.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.2700    3.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    0.5467    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    0.8006    0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.5519    1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.8263   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.8935   -0.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3462   -0.4363   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -1.4176   -1.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -2.7629   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -3.0800   -0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -3.7367   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -5.1269   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -5.7739   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -5.8530    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -6.5638    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -6.7012    2.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -5.3138    3.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -5.4811    4.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -4.2422    5.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -3.3020    5.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2192   -2.1480    6.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602   -2.6706    4.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1,2-di11-methyldodecanoyl-3-15-methylhexadecanoyl-
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  C   UNK     0      45.069 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.275 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.481 -12.097   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.069 -10.025   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      39.686 -13.132   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.875 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.685 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.736  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.736  -7.815   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      42.402 -10.026   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      41.069  -9.255   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      39.736 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.403  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.070 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.737  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.404 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.071  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.738 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.405  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.072 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.072  -8.486   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.878 -16.743   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.023 -13.133   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.690 -12.362   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.357 -13.133   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.357 -11.593   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   36                                                       
CONECT    6    2   22                                                       
CONECT    7    2                                                            
CONECT    8    4    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22    6   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36    5   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

COMPND    HMDB0097048
HETATM    1  C1  UNL     1       1.015   0.084  -4.009  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.238   0.317  -5.276  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.035   1.810  -5.416  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.116  -0.340  -5.295  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.947  -1.842  -5.144  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.238  -2.572  -5.174  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.225  -2.235  -4.110  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.740  -2.512  -2.700  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.789  -2.176  -1.683  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.278  -2.494  -0.290  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.313  -2.201   0.742  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.009  -2.469   2.148  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.891  -1.762   2.810  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.023  -0.260   2.782  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.976   0.483   3.513  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.564   0.270   3.134  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.198   0.547   1.753  1.00  0.00           C  
HETATM   18  O1  UNL     1      -1.125   0.801   0.939  1.00  0.00           O  
HETATM   19  O2  UNL     1       1.097   0.552   1.267  1.00  0.00           O  
HETATM   20  C18 UNL     1       1.280   0.826  -0.099  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.693   0.894  -0.562  1.00  0.00           C  
HETATM   22  C20 UNL     1       3.346  -0.436  -0.503  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.487  -1.418  -1.046  1.00  0.00           O  
HETATM   24  C21 UNL     1       2.891  -2.763  -1.129  1.00  0.00           C  
HETATM   25  O4  UNL     1       4.021  -3.080  -0.735  1.00  0.00           O  
HETATM   26  C22 UNL     1       1.947  -3.737  -1.682  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.466  -5.127  -1.837  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.960  -5.774  -0.591  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.930  -5.853   0.527  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.612  -6.564   1.663  1.00  0.00           C  
HETATM   31  C27 UNL     1       1.742  -6.701   2.854  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.355  -5.314   3.400  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.486  -5.481   4.610  1.00  0.00           C  
HETATM   34  C30 UNL     1       0.019  -4.242   5.266  1.00  0.00           C  
HETATM   35  C31 UNL     1       1.022  -3.302   5.817  1.00  0.00           C  
HETATM   36  C32 UNL     1       0.219  -2.148   6.453  1.00  0.00           C  
HETATM   37  C33 UNL     1       1.960  -2.671   4.843  1.00  0.00           C  
HETATM   38  O5  UNL     1       3.464   1.914   0.039  1.00  0.00           O  
HETATM   39  C34 UNL     1       3.933   3.037  -0.579  1.00  0.00           C  
HETATM   40  O6  UNL     1       3.675   3.218  -1.776  1.00  0.00           O  
HETATM   41  C35 UNL     1       4.738   3.986   0.250  1.00  0.00           C  
HETATM   42  C36 UNL     1       3.818   4.731   1.152  1.00  0.00           C  
HETATM   43  C37 UNL     1       2.741   5.524   0.457  1.00  0.00           C  
HETATM   44  C38 UNL     1       1.945   6.192   1.560  1.00  0.00           C  
HETATM   45  C39 UNL     1       0.809   7.025   1.093  1.00  0.00           C  
HETATM   46  C40 UNL     1      -0.240   6.313   0.324  1.00  0.00           C  
HETATM   47  C41 UNL     1      -0.898   5.196   1.102  1.00  0.00           C  
HETATM   48  C42 UNL     1      -1.969   4.476   0.375  1.00  0.00           C  
HETATM   49  C43 UNL     1      -3.161   5.239  -0.053  1.00  0.00           C  
HETATM   50  C44 UNL     1      -4.013   5.848   0.992  1.00  0.00           C  
HETATM   51  C45 UNL     1      -4.583   4.832   1.965  1.00  0.00           C  
HETATM   52  C46 UNL     1      -3.487   6.998   1.758  1.00  0.00           C  
HETATM   53  H1  UNL     1       1.795   0.902  -3.957  1.00  0.00           H  
HETATM   54  H2  UNL     1       1.543  -0.871  -3.968  1.00  0.00           H  
HETATM   55  H3  UNL     1       0.331   0.286  -3.158  1.00  0.00           H  
HETATM   56  H4  UNL     1       0.862   0.004  -6.154  1.00  0.00           H  
HETATM   57  H5  UNL     1      -0.830   2.206  -4.874  1.00  0.00           H  
HETATM   58  H6  UNL     1      -0.068   2.120  -6.497  1.00  0.00           H  
HETATM   59  H7  UNL     1       0.998   2.315  -5.104  1.00  0.00           H  
HETATM   60  H8  UNL     1      -1.731   0.106  -4.502  1.00  0.00           H  
HETATM   61  H9  UNL     1      -1.574  -0.141  -6.275  1.00  0.00           H  
HETATM   62  H10 UNL     1      -0.364  -2.112  -4.240  1.00  0.00           H  
HETATM   63  H11 UNL     1      -0.345  -2.185  -6.008  1.00  0.00           H  
HETATM   64  H12 UNL     1      -2.716  -2.430  -6.178  1.00  0.00           H  
HETATM   65  H13 UNL     1      -2.008  -3.671  -5.071  1.00  0.00           H  
HETATM   66  H14 UNL     1      -3.431  -1.127  -4.218  1.00  0.00           H  
HETATM   67  H15 UNL     1      -4.199  -2.713  -4.340  1.00  0.00           H  
HETATM   68  H16 UNL     1      -2.500  -3.604  -2.669  1.00  0.00           H  
HETATM   69  H17 UNL     1      -1.791  -1.977  -2.553  1.00  0.00           H  
HETATM   70  H18 UNL     1      -4.685  -2.777  -1.883  1.00  0.00           H  
HETATM   71  H19 UNL     1      -3.961  -1.084  -1.712  1.00  0.00           H  
HETATM   72  H20 UNL     1      -2.415  -1.808  -0.117  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.974  -3.557  -0.302  1.00  0.00           H  
HETATM   74  H22 UNL     1      -4.639  -1.132   0.578  1.00  0.00           H  
HETATM   75  H23 UNL     1      -5.240  -2.792   0.455  1.00  0.00           H  
HETATM   76  H24 UNL     1      -4.930  -2.317   2.761  1.00  0.00           H  
HETATM   77  H25 UNL     1      -3.791  -3.579   2.261  1.00  0.00           H  
HETATM   78  H26 UNL     1      -2.920  -2.051   3.897  1.00  0.00           H  
HETATM   79  H27 UNL     1      -1.884  -2.058   2.450  1.00  0.00           H  
HETATM   80  H28 UNL     1      -4.003  -0.036   3.301  1.00  0.00           H  
HETATM   81  H29 UNL     1      -3.195   0.100   1.742  1.00  0.00           H  
HETATM   82  H30 UNL     1      -2.134   0.287   4.608  1.00  0.00           H  
HETATM   83  H31 UNL     1      -2.193   1.592   3.393  1.00  0.00           H  
HETATM   84  H32 UNL     1      -0.288  -0.790   3.424  1.00  0.00           H  
HETATM   85  H33 UNL     1       0.126   0.889   3.784  1.00  0.00           H  
HETATM   86  H34 UNL     1       0.715   1.750  -0.409  1.00  0.00           H  
HETATM   87  H35 UNL     1       0.828  -0.063  -0.638  1.00  0.00           H  
HETATM   88  H36 UNL     1       2.627   1.207  -1.653  1.00  0.00           H  
HETATM   89  H37 UNL     1       4.318  -0.406  -1.046  1.00  0.00           H  
HETATM   90  H38 UNL     1       3.512  -0.728   0.558  1.00  0.00           H  
HETATM   91  H39 UNL     1       1.512  -3.386  -2.667  1.00  0.00           H  
HETATM   92  H40 UNL     1       1.032  -3.820  -1.023  1.00  0.00           H  
HETATM   93  H41 UNL     1       1.649  -5.792  -2.246  1.00  0.00           H  
HETATM   94  H42 UNL     1       3.293  -5.181  -2.582  1.00  0.00           H  
HETATM   95  H43 UNL     1       3.886  -5.326  -0.214  1.00  0.00           H  
HETATM   96  H44 UNL     1       3.148  -6.859  -0.861  1.00  0.00           H  
HETATM   97  H45 UNL     1       1.595  -4.860   0.842  1.00  0.00           H  
HETATM   98  H46 UNL     1       1.031  -6.391   0.158  1.00  0.00           H  
HETATM   99  H47 UNL     1       2.959  -7.542   1.256  1.00  0.00           H  
HETATM  100  H48 UNL     1       3.515  -5.965   1.918  1.00  0.00           H  
HETATM  101  H49 UNL     1       2.363  -7.157   3.678  1.00  0.00           H  
HETATM  102  H50 UNL     1       0.863  -7.334   2.714  1.00  0.00           H  
HETATM  103  H51 UNL     1       2.314  -4.824   3.588  1.00  0.00           H  
HETATM  104  H52 UNL     1       0.785  -4.724   2.657  1.00  0.00           H  
HETATM  105  H53 UNL     1       0.907  -6.232   5.329  1.00  0.00           H  
HETATM  106  H54 UNL     1      -0.450  -6.006   4.229  1.00  0.00           H  
HETATM  107  H55 UNL     1      -0.629  -3.672   4.537  1.00  0.00           H  
HETATM  108  H56 UNL     1      -0.676  -4.504   6.128  1.00  0.00           H  
HETATM  109  H57 UNL     1       1.585  -3.793   6.650  1.00  0.00           H  
HETATM  110  H58 UNL     1       0.355  -2.158   7.570  1.00  0.00           H  
HETATM  111  H59 UNL     1       0.549  -1.166   6.094  1.00  0.00           H  
HETATM  112  H60 UNL     1      -0.853  -2.250   6.287  1.00  0.00           H  
HETATM  113  H61 UNL     1       2.070  -1.577   5.146  1.00  0.00           H  
HETATM  114  H62 UNL     1       3.008  -3.043   4.908  1.00  0.00           H  
HETATM  115  H63 UNL     1       1.539  -2.625   3.836  1.00  0.00           H  
HETATM  116  H64 UNL     1       5.334   4.623  -0.413  1.00  0.00           H  
HETATM  117  H65 UNL     1       5.459   3.382   0.837  1.00  0.00           H  
HETATM  118  H66 UNL     1       4.426   5.429   1.769  1.00  0.00           H  
HETATM  119  H67 UNL     1       3.302   4.053   1.859  1.00  0.00           H  
HETATM  120  H68 UNL     1       3.220   6.309  -0.171  1.00  0.00           H  
HETATM  121  H69 UNL     1       2.113   4.903  -0.189  1.00  0.00           H  
HETATM  122  H70 UNL     1       2.641   6.842   2.125  1.00  0.00           H  
HETATM  123  H71 UNL     1       1.655   5.389   2.267  1.00  0.00           H  
HETATM  124  H72 UNL     1       1.234   7.817   0.423  1.00  0.00           H  
HETATM  125  H73 UNL     1       0.363   7.510   1.988  1.00  0.00           H  
HETATM  126  H74 UNL     1       0.246   5.906  -0.594  1.00  0.00           H  
HETATM  127  H75 UNL     1      -0.998   7.019  -0.033  1.00  0.00           H  
HETATM  128  H76 UNL     1      -1.192   5.536   2.093  1.00  0.00           H  
HETATM  129  H77 UNL     1      -0.057   4.433   1.240  1.00  0.00           H  
HETATM  130  H78 UNL     1      -2.275   3.608   1.035  1.00  0.00           H  
HETATM  131  H79 UNL     1      -1.467   3.945  -0.491  1.00  0.00           H  
HETATM  132  H80 UNL     1      -2.929   5.998  -0.853  1.00  0.00           H  
HETATM  133  H81 UNL     1      -3.822   4.501  -0.611  1.00  0.00           H  
HETATM  134  H82 UNL     1      -4.943   6.227   0.439  1.00  0.00           H  
HETATM  135  H83 UNL     1      -4.703   3.834   1.548  1.00  0.00           H  
HETATM  136  H84 UNL     1      -3.926   4.844   2.874  1.00  0.00           H  
HETATM  137  H85 UNL     1      -5.572   5.203   2.336  1.00  0.00           H  
HETATM  138  H86 UNL     1      -4.396   7.631   2.043  1.00  0.00           H  
HETATM  139  H87 UNL     1      -3.102   6.692   2.760  1.00  0.00           H  
HETATM  140  H88 UNL     1      -2.849   7.696   1.212  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3    4   56
CONECT    3   57   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   70   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   86   87
CONECT   21   22   38   88
CONECT   22   23   89   90
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   91   92
CONECT   27   28   93   94
CONECT   28   29   95   96
CONECT   29   30   97   98
CONECT   30   31   99  100
CONECT   31   32  101  102
CONECT   32   33  103  104
CONECT   33   34  105  106
CONECT   34   35  107  108
CONECT   35   36   37  109
CONECT   36  110  111  112
CONECT   37  113  114  115
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42  116  117
CONECT   42   43  118  119
CONECT   43   44  120  121
CONECT   44   45  122  123
CONECT   45   46  124  125
CONECT   46   47  126  127
CONECT   47   48  128  129
CONECT   48   49  130  131
CONECT   49   50  132  133
CONECT   50   51   52  134
CONECT   51  135  136  137
CONECT   52  138  139  140
END

HMDB0097048
     RDKit          3D
TG(i-13:0/i-13:0/i-17:0)
140139  0  0  0  0  0  0  0  0999 V2000
    1.0154    0.0841   -4.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2381    0.3175   -5.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.8101   -5.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155   -0.3405   -5.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474   -1.8423   -5.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379   -2.5724   -5.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -2.2347   -4.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7397   -2.5124   -2.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887   -2.1764   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783   -2.4939   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3129   -2.2009    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0094   -2.4685    2.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8911   -1.7623    2.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0227   -0.2605    2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763    0.4830    3.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.2700    3.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    0.5467    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    0.8006    0.9392 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.5519    1.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.8263   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6928    0.8935   -0.5616 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3462   -0.4363   -0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4875   -1.4176   -1.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8913   -2.7629   -1.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -3.0800   -0.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -3.7367   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4659   -5.1269   -1.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598   -5.7739   -0.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -5.8530    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6118   -6.5638    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418   -6.7012    2.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -5.3138    3.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -5.4811    4.6103 C   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
1-isotridecanoyl-2-isotridecanoyl-3-isoheptadecanoyl-glycerol	Lipid Annotator, HMDB
TG(43:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TG(i-13:0/i-13:0/i-17:0)	Lipid Annotator
TAG(i-13:0/i-13:0/i-17:0)	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
Tracylglycerol(43:0)	Lipid Annotator, HMDB
TAG(43:0)	Lipid Annotator, HMDB
Tracylglycerol(i-13:0/i-13:0/i-17:0)	Lipid Annotator, HMDB
(2R)-2,3-Bis[(11-methyldodecanoyl)oxy]propyl 15-methylhexadecanoic acid	Generator, HMDB

Chemical Formula

C₄₆H₈₈O₆

Average Molecular Weight

737.204

Monoisotopic Molecular Weight

736.658090554

IUPAC Name

(2R)-2,3-bis[(11-methyldodecanoyl)oxy]propyl 15-methylhexadecanoate

Traditional Name

(2R)-2,3-bis[(11-methyldodecanoyl)oxy]propyl 15-methylhexadecanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C46H88O6/c1-40(2)32-26-20-14-10-8-7-9-11-17-23-29-35-44(47)50-38-43(52-46(49)37-31-25-19-13-16-22-28-34-42(5)6)39-51-45(48)36-30-24-18-12-15-21-27-33-41(3)4/h40-43H,7-39H2,1-6H3/t43-/m1/s1

InChI Key

MQFSQFFRIZHRNK-VZUYHUTRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Health effect

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (PMID: 21968696)

Digestive system disorder

Gastrointestinal disorder

Pancreatitis (PMID: 30083325)

Cancer

Cancer (HMDB: HMDB0097048)

Adipose Tissue (PMID: 3812339)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21968696)

Biofluid or Excreta

Blood (HMDB: HMDB0097048)

Tissue substructure

Adipose tissue (HMDB: HMDB0097048)

Cell

All cells and tissues (PMID: 3812339)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0097048)

Source

Endogenous

Endogenous (HMDB: HMDB0097048)

Animal

Animal (HMDB: HMDB0097048)

Exogenous

Food

Food (HMDB: HMDB0097048)

Animal origin

Bovine

Swine

Wild boar (FooDB: FOOD00307)
Domestic pig (FooDB: FOOD00536)

Poultry

Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)

Venison

Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)
Deer (FooDB: FOOD00524)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Caprae

Domestic goat (FooDB: FOOD00529)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0097048)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0097048)

Cellular process

Cell signaling (HMDB: HMDB0097048)

Multicellular process

Inflammatory response (HMDB: HMDB0097048)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0097048)

Role

Biological role

Nutrient

Nutrient (PMID: 121689)

Storage

Fat storage (PMID: 3812339)

Energy source (HMDB: HMDB0097048)

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.76	ALOGPS
logP	16.23	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	218.13 m³·mol⁻¹	ChemAxon
Polarizability	97.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	265.959	31661259
DarkChem	[M-H]-	256.249	31661259
DeepCCS	[M+H]+	305.082	30932474
DeepCCS	[M-H]-	302.724	30932474
DeepCCS	[M-2H]-	335.613	30932474
DeepCCS	[M+Na]+	311.176	30932474
AllCCS	[M+H]+	292.0	32859911
AllCCS	[M+H-H2O]+	291.9	32859911
AllCCS	[M+NH4]+	292.1	32859911
AllCCS	[M+Na]+	292.1	32859911
AllCCS	[M-H]-	251.9	32859911
AllCCS	[M+Na-2H]-	258.7	32859911
AllCCS	[M+HCOO]-	266.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
TG(i-13:0/i-13:0/i-17:0)	[H][C@@](COC(=O)CCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C	4923.2	Standard polar	33892256
TG(i-13:0/i-13:0/i-17:0)	[H][C@@](COC(=O)CCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C	4681.4	Standard non polar	33892256
TG(i-13:0/i-13:0/i-17:0)	[H][C@@](COC(=O)CCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C	4890.0	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 - TG(i-13:0/i-13:0/i-17:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	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 - TG(i-13:0/i-13:0/i-17:0) 10V, Positive-QTOF	splash10-0udi-0000000900-61cf1616bce1fd688177	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 20V, Positive-QTOF	splash10-0udi-0000000900-61cf1616bce1fd688177	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 40V, Positive-QTOF	splash10-01i9-0000990700-f5af9e3f39833f445f99	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 10V, Positive-QTOF	splash10-000i-4210131900-bc13bbe744f44e8a51fe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 20V, Positive-QTOF	splash10-0592-9500034100-cce714f1e690b5e3ac32	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 40V, Positive-QTOF	splash10-0k95-6952010000-e31bf94d19a976f52721	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 10V, Negative-QTOF	splash10-000i-0080240900-b2a13be4c79b6ea891e0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 20V, Negative-QTOF	splash10-02tl-0091010000-b730dbd876092a14f92d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 40V, Negative-QTOF	splash10-03y3-0190010000-9aaa99aed121727fccb5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 10V, Positive-QTOF	splash10-0a4i-0000000900-5f74721f66bb8428e1b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 20V, Positive-QTOF	splash10-0a4i-0000000900-5f74721f66bb8428e1b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 40V, Positive-QTOF	splash10-0a4i-0000000900-5f74721f66bb8428e1b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 10V, Positive-QTOF	splash10-0udi-0000000900-9ff1aa2b40f0da0b3dc8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 20V, Positive-QTOF	splash10-0udi-0000000900-9ff1aa2b40f0da0b3dc8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 40V, Positive-QTOF	splash10-01i9-0110990700-8bb8573323f27c519d1f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 10V, Positive-QTOF	splash10-0006-0000000900-428ca15cf4bb30c875f1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 20V, Positive-QTOF	splash10-0006-0000000900-428ca15cf4bb30c875f1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-13:0/i-13:0/i-17:0) 40V, Positive-QTOF	splash10-00fu-0090990900-b0f390e71fbf6bc8b8dd	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

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

FDB068834

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

131805218

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

Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
Lopez-Lopez A, Lopez-Sabater MC, Campoy-Folgoso C, Rivero-Urgell M, Castellote-Bargallo AI: Fatty acid and sn-2 fatty acid composition in human milk from Granada (Spain) and in infant formulas. Eur J Clin Nutr. 2002 Dec;56(12):1242-54. [PubMed:12494309 ]
Jenkins B, West JA, Koulman A: A review of odd-chain fatty acid metabolism and the role of pentadecanoic Acid (c15:0) and heptadecanoic Acid (c17:0) in health and disease. Molecules. 2015 Jan 30;20(2):2425-44. doi: 10.3390/molecules20022425. [PubMed:25647578 ]
Kingsbury KJ, Morgan DM: The analysis of the fatty acids of normal human depot fat by gas-liquid chromatography. Biochem J. 1964 Jan;90(1):140-7. [PubMed:5832283 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Linda T. Welson (2006). Triglycerides and Cholesterol Research. Nova Science Publishers Inc..

Only showing the first 10 proteins. There are 39 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. 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

2. 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

3. 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

4. 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

Enzyme Details

5. Patatin-like phospholipase domain-containing protein 3

General function:: Involved in metabolic process
Specific function:: Multifunctional enzyme which has both triacylglycerol lipase and acylglycerol O-acyltransferase activities.
Gene Name:: PNPLA3
Uniprot ID:: Q9NST1
Molecular weight:: 52864.64

Enzyme Details

6. Gastric triacylglycerol lipase

General function:: Involved in lipid metabolic process
Specific function:: Not Available
Gene Name:: LIPF
Uniprot ID:: P07098
Molecular weight:: 45237.375

Enzyme Details

7. Endothelial lipase

General function:: Involved in catalytic activity
Specific function:: Has phospholipase and triglyceride lipase activities. Hydrolyzes high density lipoproteins (HDL) more efficiently than other lipoproteins. Binds heparin.
Gene Name:: LIPG
Uniprot ID:: Q9Y5X9
Molecular weight:: 56794.275

Enzyme Details

8. Bile salt-activated lipase

General function:: Lipid transport and metabolism
Specific function:: Catalyzes fat and vitamin absorption. Acts in concert with pancreatic lipase and colipase for the complete digestion of dietary triglycerides.
Gene Name:: CEL
Uniprot ID:: P19835
Molecular weight:: 79666.385

Enzyme Details

9. Diacylglycerol O-acyltransferase 1

General function:: Involved in diacylglycerol O-acyltransferase activity
Specific function:: Catalyzes the terminal and only committed step in triacylglycerol synthesis by using diacylglycerol and fatty acyl CoA as substrates. In contrast to DGAT2 it is not essential for survival. May be involved in VLDL (very low density lipoprotein) assembly. In liver, plays a role in esterifying exogenous fatty acids to glycerol. Functions as the major acyl-CoA retinol acyltransferase (ARAT) in the skin, where it acts to maintain retinoid homeostasis and prevent retinoid toxicity leading to skin and hair disorders.
Gene Name:: DGAT1
Uniprot ID:: O75907
Molecular weight:: 55277.735

Enzyme Details

10. Pancreatic lipase-related protein 2

General function:: Involved in catalytic activity
Specific function:: Lipase with broad substrate specificity. Can hydrolyze both phospholipids and galactolipids. Acts preferentially on monoglycerides, phospholipids and galactolipids. Contributes to milk fat hydrolysis.
Gene Name:: PNLIPRP2
Uniprot ID:: P54317
Molecular weight:: 52077.475

Transporters

Enzyme Details

1. Microsomal triglyceride transfer protein large subunit

General function:: Involved in lipid transporter activity
Specific function:: Catalyzes the transport of triglyceride, cholesteryl ester, and phospholipid between phospholipid surfaces. Required for the secretion of plasma lipoproteins that contain apolipoprotein B
Gene Name:: MTTP
Uniprot ID:: P55157
Molecular weight:: 99350.3

Enzyme Details

2. Cholesteryl ester transfer protein

General function:: Involved in lipid binding
Specific function:: Involved in the transfer of insoluble cholesteryl esters in the reverse transport of cholesterol
Gene Name:: CETP
Uniprot ID:: P11597
Molecular weight:: 54755.7

Enzyme Details

3. Apolipoprotein C-III precursor

General function:: Not Available
Specific function:: Inhibits lipoprotein lipase and hepatic lipase and decreases the uptake of lymph chylomicrons by hepatic cells. This suggests that it delays the catabolism of triglyceride-rich particles
Gene Name:: APOC3
Uniprot ID:: P02656
Molecular weight:: 10852.0

Enzyme Details

4. Apolipoprotein A-IV precursor

General function:: Replication, recombination and repair
Specific function:: May have a role in chylomicrons and VLDL secretion and catabolism. Required for efficient activation of lipoprotein lipase by ApoC-II; potent activator of LCAT. Apoa-IV is a major component of HDL and chylomicrons
Gene Name:: APOA4
Uniprot ID:: P06727
Molecular weight:: 45400.0

Enzyme Details

5. Platelet glycoprotein 4

General function:: Not Available
Specific function:: Seems to have numerous potential physiological functions. Binds to collagen, thrombospondin, anionic phospholipids and oxidized LDL. May function as a cell adhesion molecule. Directly mediates cytoadherence of Plasmodium falciparum parasitized erythrocytes. Binds long chain fatty acids and may function in the transport and/or as a regulator of fatty acid transport
Gene Name:: CD36
Uniprot ID:: P16671
Molecular weight:: 53054.0

Enzyme Details

6. 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 39 proteins in total.

Show all enzymes and transporters

Showing metabocard for TG(i-13:0/i-13:0/i-17:0) (HMDB0097048)

MOL for HMDB0097048 (TG(i-13:0/i-13:0/i-17:0))

3D MOL for HMDB0097048 (TG(i-13:0/i-13:0/i-17:0))

3D SDF for HMDB0097048 (TG(i-13:0/i-13:0/i-17:0))

3D-SDF for HMDB0097048 (TG(i-13:0/i-13:0/i-17:0))

PDB for HMDB0097048 (TG(i-13:0/i-13:0/i-17:0))

3D PDB for HMDB0097048 (TG(i-13:0/i-13:0/i-17:0))

SMILES for HMDB0097048 (TG(i-13:0/i-13:0/i-17:0))

INCHI for HMDB0097048 (TG(i-13:0/i-13:0/i-17:0))

Structure for HMDB0097048 (TG(i-13:0/i-13:0/i-17:0))

3D Structure for HMDB0097048 (TG(i-13:0/i-13:0/i-17:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Transporters