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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 03:22:40 UTC

Update Date

2022-11-30 19:16:57 UTC

HMDB ID

HMDB0095345

Secondary Accession Numbers

HMDB95345

Metabolite Identification

Common Name

TG(i-12:0/i-15:0/8:0)

Description

TG(i-12:0/i-15:0/8:0) 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-12:0/i-15:0/8:0) is made up of one 10-methylundecanoyl(R1), one 13-methyltetradecanoyl(R2), and one octanoyl(R3).

Structure

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

1-10-methylundecanoyl-2-13-methyltetradecanoyl-3-octanoyl-sn-glycerol TG(i-12:0/i-15:0/8:0)
  Mrv1652303062005552D          

 45 44  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
   16.2884   -5.7830    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
   13.1489   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -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
  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
 18 20  1  0  0  0  0
 21  6  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37  5  1  0  0  0  0
 37 38  2  0  0  0  0
 37 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
M  END

HMDB0095345
     RDKit          3D
TG(i-12:0/i-15:0/8:0)
116115  0  0  0  0  0  0  0  0999 V2000
    3.7240    4.6343   -6.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    4.0374   -7.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    3.9481   -6.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    5.3011   -5.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    5.1258   -4.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    6.4584   -3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    6.2575   -2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    5.4014   -1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    5.9688   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    4.0459   -1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    3.3325   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    1.8777   -0.5694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0591    1.1354    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.2353    0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -1.1787    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -0.8025    2.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -2.5717    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -3.4709    2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -4.8986    2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742   -5.1240    1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -4.6769    3.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3748   -4.9179    2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125   -4.4805    4.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0928   -3.0282    4.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -2.1273    3.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9323   -2.3408    2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4124   -0.6942    3.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    1.3450   -1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    0.7918   -2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    0.7682   -2.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    0.2272   -3.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.2866   -4.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -0.4350   -2.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -0.2705   -3.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -0.9982   -2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -0.8579   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -1.5600   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606   -0.9821    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4146   -1.7703    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755   -1.5385    2.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838   -1.5544    3.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -0.6143    3.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.5125    2.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.8213    3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    4.1518   -5.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    4.4064   -7.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7237   -6.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    4.6356   -7.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    3.0169   -7.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    3.5127   -6.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    3.3038   -5.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    5.9505   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    5.8244   -5.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    4.6115   -4.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647    4.4440   -3.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    7.0745   -4.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    6.9515   -3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    7.2552   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    5.8745   -3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    3.3310   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    3.7940    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    1.7927   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    1.5517    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.2944    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -2.9099    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -2.5508    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940   -3.4657    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -3.0657    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -5.3905    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -5.4407    3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820   -4.6007    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -6.2079    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -5.2685    4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681   -3.6355    3.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533   -6.0016    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513   -4.4056    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348   -5.0441    5.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725   -4.7783    4.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699   -2.7810    4.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7575   -2.8220    5.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639   -2.1927    2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5843   -2.7223    3.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087   -2.9941    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3653   -1.3653    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533    0.0360    3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2521   -0.5105    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749   -0.6354    4.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -0.7802   -4.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    0.8593   -4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    1.3425   -4.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.1532   -5.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -1.5085   -2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    0.0878   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -0.6923   -4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    0.7914   -3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -2.0340   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.4472   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681   -1.3298   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    0.2059   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775   -2.6142   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -1.5916   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   -1.2125    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    0.0964    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699   -1.7165    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -2.8805    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346   -2.2788    2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293   -0.5655    2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755   -2.6369    3.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -1.4756    4.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851   -0.8409    4.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -1.4988    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.1775    3.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.2808    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946    1.1660    3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    0.9105    5.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    1.4606    3.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
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  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  6
 13 63  1  0
 13 64  1  0
 17 65  1  0
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 18 68  1  0
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 20 71  1  0
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 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
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 27 85  1  0
 27 86  1  0
 27 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 44116  1  0
M  END

1-10-methylundecanoyl-2-13-methyltetradecanoyl-3-octanoyl-sn-glycerol TG(i-12:0/i-15:0/8:0)
  Mrv1652303062005552D          

 45 44  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
   16.2884   -5.7830    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
   13.1489   -8.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -8.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4347   -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
  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
 18 20  1  0  0  0  0
 21  6  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 37  5  1  0  0  0  0
 37 38  2  0  0  0  0
 37 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
M  END
> <DATABASE_ID>
HMDB0095345

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H72O6/c1-6-7-8-16-23-28-36(39)42-31-35(32-43-37(40)29-24-19-15-14-18-22-27-34(4)5)44-38(41)30-25-20-13-11-9-10-12-17-21-26-33(2)3/h33-35H,6-32H2,1-5H3/t35-/m1/s1

> <INCHI_KEY>
PVWXHZNJGRSGQN-PGUFJCEWSA-N

> <FORMULA>
C38H72O6

> <MOLECULAR_WEIGHT>
624.988

> <EXACT_MASS>
624.532890038

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.01815243084651

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 13-methyltetradecanoate

> <ALOGPS_LOGP>
9.21

> <JCHEM_LOGP>
12.829655901999999

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366641

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
181.37250000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 13-methyltetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0095345
     RDKit          3D
TG(i-12:0/i-15:0/8:0)
116115  0  0  0  0  0  0  0  0999 V2000
    3.7240    4.6343   -6.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    4.0374   -7.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    3.9481   -6.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    5.3011   -5.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    5.1258   -4.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    6.4584   -3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    6.2575   -2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    5.4014   -1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    5.9688   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    4.0459   -1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    3.3325   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    1.8777   -0.5694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0591    1.1354    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.2353    0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -1.1787    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -0.8025    2.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -2.5717    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -3.4709    2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -4.8986    2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742   -5.1240    1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -4.6769    3.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3748   -4.9179    2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125   -4.4805    4.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0928   -3.0282    4.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -2.1273    3.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9323   -2.3408    2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4124   -0.6942    3.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    1.3450   -1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    0.7918   -2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    0.7682   -2.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    0.2272   -3.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.2866   -4.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -0.4350   -2.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -0.2705   -3.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -0.9982   -2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -0.8579   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -1.5600   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606   -0.9821    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4146   -1.7703    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755   -1.5385    2.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838   -1.5544    3.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -0.6143    3.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.5125    2.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.8213    3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    4.1518   -5.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    4.4064   -7.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7237   -6.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    4.6356   -7.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    3.0169   -7.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    3.5127   -6.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    3.3038   -5.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    5.9505   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    5.8244   -5.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    4.6115   -4.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647    4.4440   -3.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    7.0745   -4.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    6.9515   -3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    7.2552   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    5.8745   -3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    3.3310   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    3.7940    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    1.7927   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    1.5517    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.2944    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -2.9099    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -2.5508    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940   -3.4657    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -3.0657    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -5.3905    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -5.4407    3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820   -4.6007    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -6.2079    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -5.2685    4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681   -3.6355    3.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533   -6.0016    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513   -4.4056    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348   -5.0441    5.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725   -4.7783    4.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699   -2.7810    4.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7575   -2.8220    5.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639   -2.1927    2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5843   -2.7223    3.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087   -2.9941    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3653   -1.3653    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533    0.0360    3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2521   -0.5105    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749   -0.6354    4.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -0.7802   -4.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    0.8593   -4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    1.3425   -4.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.1532   -5.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -1.5085   -2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    0.0878   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -0.6923   -4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    0.7914   -3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -2.0340   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.4472   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681   -1.3298   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    0.2059   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775   -2.6142   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -1.5916   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   -1.2125    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    0.0964    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699   -1.7165    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -2.8805    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346   -2.2788    2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293   -0.5655    2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755   -2.6369    3.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -1.4756    4.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851   -0.8409    4.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -1.4988    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.1775    3.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.2808    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946    1.1660    3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    0.9105    5.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    1.4606    3.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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 13 14  1  0
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 15 16  2  0
 15 17  1  0
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M  END

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-10-methylundecanoyl-2-13-methyltetradecanoyl-3-o
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      30.405 -10.795   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.541 -15.974   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.541 -17.415   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      39.208 -15.203   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      37.875 -15.974   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      36.542 -15.203   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.209 -15.974   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      33.876 -15.203   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.543 -15.974   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      31.210 -15.203   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.877 -15.974   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.544 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.211 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.878 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.545 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.211 -16.743   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.353 -12.362   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      38.353 -10.922   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      37.020 -13.133   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      35.687 -12.362   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      34.354 -13.133   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.021 -12.362   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      31.688 -13.133   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.355 -12.362   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    6    7    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   37                                                       
CONECT    6    2   21                                                       
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   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    6   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    5   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

COMPND    HMDB0095345
HETATM    1  C1  UNL     1       3.724   4.634  -6.468  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.468   4.037  -7.039  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.364   3.948  -6.005  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.995   5.301  -5.459  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.103   5.126  -4.442  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.531   6.458  -3.851  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.637   6.258  -2.834  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.255   5.401  -1.706  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.625   5.969  -0.753  1.00  0.00           O  
HETATM   10  O2  UNL     1      -1.518   4.046  -1.589  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.103   3.333  -0.454  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.499   1.878  -0.569  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.059   1.135   0.696  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.407  -0.235   0.575  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.147  -1.179   1.556  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.577  -0.802   2.600  1.00  0.00           O  
HETATM   17  C13 UNL     1      -1.570  -2.572   1.283  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.215  -3.471   2.427  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.614  -4.899   2.203  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.074  -5.124   1.996  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.904  -4.677   3.180  1.00  0.00           C  
HETATM   22  C18 UNL     1      -5.375  -4.918   2.947  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.213  -4.480   4.117  1.00  0.00           C  
HETATM   24  C20 UNL     1      -6.093  -3.028   4.449  1.00  0.00           C  
HETATM   25  C21 UNL     1      -6.510  -2.127   3.308  1.00  0.00           C  
HETATM   26  C22 UNL     1      -7.932  -2.341   2.897  1.00  0.00           C  
HETATM   27  C23 UNL     1      -6.412  -0.694   3.845  1.00  0.00           C  
HETATM   28  O5  UNL     1      -0.869   1.345  -1.711  1.00  0.00           O  
HETATM   29  C24 UNL     1      -1.531   0.792  -2.783  1.00  0.00           C  
HETATM   30  O6  UNL     1      -2.793   0.768  -2.721  1.00  0.00           O  
HETATM   31  C25 UNL     1      -0.920   0.227  -3.992  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.567   0.287  -4.048  1.00  0.00           C  
HETATM   33  C27 UNL     1       1.283  -0.435  -2.947  1.00  0.00           C  
HETATM   34  C28 UNL     1       2.787  -0.271  -3.176  1.00  0.00           C  
HETATM   35  C29 UNL     1       3.557  -0.998  -2.067  1.00  0.00           C  
HETATM   36  C30 UNL     1       5.039  -0.858  -2.285  1.00  0.00           C  
HETATM   37  C31 UNL     1       5.846  -1.560  -1.243  1.00  0.00           C  
HETATM   38  C32 UNL     1       5.561  -0.982   0.184  1.00  0.00           C  
HETATM   39  C33 UNL     1       6.415  -1.770   1.082  1.00  0.00           C  
HETATM   40  C34 UNL     1       6.575  -1.539   2.495  1.00  0.00           C  
HETATM   41  C35 UNL     1       5.584  -1.554   3.547  1.00  0.00           C  
HETATM   42  C36 UNL     1       4.474  -0.614   3.681  1.00  0.00           C  
HETATM   43  C37 UNL     1       3.427  -0.513   2.633  1.00  0.00           C  
HETATM   44  C38 UNL     1       4.950   0.821   3.952  1.00  0.00           C  
HETATM   45  H1  UNL     1       3.994   4.152  -5.509  1.00  0.00           H  
HETATM   46  H2  UNL     1       4.569   4.406  -7.167  1.00  0.00           H  
HETATM   47  H3  UNL     1       3.645   5.724  -6.398  1.00  0.00           H  
HETATM   48  H4  UNL     1       2.151   4.636  -7.919  1.00  0.00           H  
HETATM   49  H5  UNL     1       2.697   3.017  -7.391  1.00  0.00           H  
HETATM   50  H6  UNL     1       0.466   3.513  -6.493  1.00  0.00           H  
HETATM   51  H7  UNL     1       1.705   3.304  -5.180  1.00  0.00           H  
HETATM   52  H8  UNL     1       0.634   5.950  -6.302  1.00  0.00           H  
HETATM   53  H9  UNL     1       1.881   5.824  -5.033  1.00  0.00           H  
HETATM   54  H10 UNL     1      -0.947   4.612  -4.931  1.00  0.00           H  
HETATM   55  H11 UNL     1       0.265   4.444  -3.650  1.00  0.00           H  
HETATM   56  H12 UNL     1      -0.928   7.074  -4.683  1.00  0.00           H  
HETATM   57  H13 UNL     1       0.330   6.951  -3.361  1.00  0.00           H  
HETATM   58  H14 UNL     1      -1.940   7.255  -2.431  1.00  0.00           H  
HETATM   59  H15 UNL     1      -2.564   5.875  -3.348  1.00  0.00           H  
HETATM   60  H16 UNL     1       0.022   3.331  -0.376  1.00  0.00           H  
HETATM   61  H17 UNL     1      -1.528   3.794   0.479  1.00  0.00           H  
HETATM   62  H18 UNL     1      -2.620   1.793  -0.661  1.00  0.00           H  
HETATM   63  H19 UNL     1      -1.668   1.552   1.524  1.00  0.00           H  
HETATM   64  H20 UNL     1       0.000   1.294   0.891  1.00  0.00           H  
HETATM   65  H21 UNL     1      -0.978  -2.910   0.392  1.00  0.00           H  
HETATM   66  H22 UNL     1      -2.660  -2.551   1.068  1.00  0.00           H  
HETATM   67  H23 UNL     1      -0.094  -3.466   2.505  1.00  0.00           H  
HETATM   68  H24 UNL     1      -1.589  -3.066   3.378  1.00  0.00           H  
HETATM   69  H25 UNL     1      -0.988  -5.390   1.432  1.00  0.00           H  
HETATM   70  H26 UNL     1      -1.351  -5.441   3.158  1.00  0.00           H  
HETATM   71  H27 UNL     1      -3.482  -4.601   1.106  1.00  0.00           H  
HETATM   72  H28 UNL     1      -3.216  -6.208   1.795  1.00  0.00           H  
HETATM   73  H29 UNL     1      -3.577  -5.269   4.077  1.00  0.00           H  
HETATM   74  H30 UNL     1      -3.668  -3.635   3.404  1.00  0.00           H  
HETATM   75  H31 UNL     1      -5.553  -6.002   2.802  1.00  0.00           H  
HETATM   76  H32 UNL     1      -5.651  -4.406   2.007  1.00  0.00           H  
HETATM   77  H33 UNL     1      -5.835  -5.044   5.015  1.00  0.00           H  
HETATM   78  H34 UNL     1      -7.273  -4.778   4.016  1.00  0.00           H  
HETATM   79  H35 UNL     1      -5.070  -2.781   4.767  1.00  0.00           H  
HETATM   80  H36 UNL     1      -6.757  -2.822   5.308  1.00  0.00           H  
HETATM   81  H37 UNL     1      -5.864  -2.193   2.431  1.00  0.00           H  
HETATM   82  H38 UNL     1      -8.584  -2.722   3.714  1.00  0.00           H  
HETATM   83  H39 UNL     1      -8.009  -2.994   1.984  1.00  0.00           H  
HETATM   84  H40 UNL     1      -8.365  -1.365   2.579  1.00  0.00           H  
HETATM   85  H41 UNL     1      -6.353   0.036   3.013  1.00  0.00           H  
HETATM   86  H42 UNL     1      -7.252  -0.510   4.522  1.00  0.00           H  
HETATM   87  H43 UNL     1      -5.475  -0.635   4.471  1.00  0.00           H  
HETATM   88  H44 UNL     1      -1.332  -0.780  -4.205  1.00  0.00           H  
HETATM   89  H45 UNL     1      -1.290   0.859  -4.852  1.00  0.00           H  
HETATM   90  H46 UNL     1       0.911   1.343  -4.064  1.00  0.00           H  
HETATM   91  H47 UNL     1       0.894  -0.153  -5.012  1.00  0.00           H  
HETATM   92  H48 UNL     1       1.076  -1.508  -2.910  1.00  0.00           H  
HETATM   93  H49 UNL     1       1.076   0.088  -1.990  1.00  0.00           H  
HETATM   94  H50 UNL     1       3.083  -0.692  -4.146  1.00  0.00           H  
HETATM   95  H51 UNL     1       3.088   0.791  -3.087  1.00  0.00           H  
HETATM   96  H52 UNL     1       3.223  -2.034  -1.992  1.00  0.00           H  
HETATM   97  H53 UNL     1       3.255  -0.447  -1.129  1.00  0.00           H  
HETATM   98  H54 UNL     1       5.268  -1.330  -3.263  1.00  0.00           H  
HETATM   99  H55 UNL     1       5.350   0.206  -2.347  1.00  0.00           H  
HETATM  100  H56 UNL     1       5.477  -2.614  -1.196  1.00  0.00           H  
HETATM  101  H57 UNL     1       6.915  -1.592  -1.441  1.00  0.00           H  
HETATM  102  H58 UNL     1       4.469  -1.213   0.260  1.00  0.00           H  
HETATM  103  H59 UNL     1       5.774   0.096   0.137  1.00  0.00           H  
HETATM  104  H60 UNL     1       7.470  -1.716   0.600  1.00  0.00           H  
HETATM  105  H61 UNL     1       6.173  -2.881   0.848  1.00  0.00           H  
HETATM  106  H62 UNL     1       7.435  -2.279   2.817  1.00  0.00           H  
HETATM  107  H63 UNL     1       7.229  -0.566   2.571  1.00  0.00           H  
HETATM  108  H64 UNL     1       5.176  -2.637   3.704  1.00  0.00           H  
HETATM  109  H65 UNL     1       6.160  -1.476   4.556  1.00  0.00           H  
HETATM  110  H66 UNL     1       3.885  -0.841   4.648  1.00  0.00           H  
HETATM  111  H67 UNL     1       3.152  -1.499   2.183  1.00  0.00           H  
HETATM  112  H68 UNL     1       2.433  -0.178   3.089  1.00  0.00           H  
HETATM  113  H69 UNL     1       3.632   0.281   1.884  1.00  0.00           H  
HETATM  114  H70 UNL     1       5.695   1.166   3.231  1.00  0.00           H  
HETATM  115  H71 UNL     1       5.275   0.910   5.012  1.00  0.00           H  
HETATM  116  H72 UNL     1       4.050   1.461   3.843  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   60   61
CONECT   12   13   28   62
CONECT   13   14   63   64
CONECT   14   15
CONECT   15   16   16   17
CONECT   17   18   65   66
CONECT   18   19   67   68
CONECT   19   20   69   70
CONECT   20   21   71   72
CONECT   21   22   73   74
CONECT   22   23   75   76
CONECT   23   24   77   78
CONECT   24   25   79   80
CONECT   25   26   27   81
CONECT   26   82   83   84
CONECT   27   85   86   87
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32   88   89
CONECT   32   33   90   91
CONECT   33   34   92   93
CONECT   34   35   94   95
CONECT   35   36   96   97
CONECT   36   37   98   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41  106  107
CONECT   41   42  108  109
CONECT   42   43   44  110
CONECT   43  111  112  113
CONECT   44  114  115  116
END

HMDB0095345
     RDKit          3D
TG(i-12:0/i-15:0/8:0)
116115  0  0  0  0  0  0  0  0999 V2000
    3.7240    4.6343   -6.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    4.0374   -7.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3636    3.9481   -6.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    5.3011   -5.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    5.1258   -4.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    6.4584   -3.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365    6.2575   -2.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2552    5.4014   -1.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253    5.9688   -0.7534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185    4.0459   -1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1032    3.3325   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    1.8777   -0.5694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0591    1.1354    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4075   -0.2353    0.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -1.1787    1.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5768   -0.8025    2.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -2.5717    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -3.4709    2.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -4.8986    2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742   -5.1240    1.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -4.6769    3.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3748   -4.9179    2.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125   -4.4805    4.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0928   -3.0282    4.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5099   -2.1273    3.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9323   -2.3408    2.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4124   -0.6942    3.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    1.3450   -1.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314    0.7918   -2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    0.7682   -2.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    0.2272   -3.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    0.2866   -4.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -0.4350   -2.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -0.2705   -3.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5570   -0.9982   -2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0389   -0.8579   -2.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8461   -1.5600   -1.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606   -0.9821    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4146   -1.7703    1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755   -1.5385    2.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5838   -1.5544    3.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4744   -0.6143    3.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.5125    2.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9501    0.8213    3.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    4.1518   -5.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    4.4064   -7.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7237   -6.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    4.6356   -7.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    3.0169   -7.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4657    3.5127   -6.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051    3.3038   -5.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344    5.9505   -6.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8809    5.8244   -5.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469    4.6115   -4.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2647    4.4440   -3.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276    7.0745   -4.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3297    6.9515   -3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    7.2552   -2.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    5.8745   -3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    3.3310   -0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    3.7940    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    1.7927   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    1.5517    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.2944    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -2.9099    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604   -2.5508    1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940   -3.4657    2.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -3.0657    3.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9876   -5.3905    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509   -5.4407    3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4820   -4.6007    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -6.2079    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -5.2685    4.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681   -3.6355    3.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5533   -6.0016    2.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513   -4.4056    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8348   -5.0441    5.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2725   -4.7783    4.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0699   -2.7810    4.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7575   -2.8220    5.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8639   -2.1927    2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5843   -2.7223    3.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087   -2.9941    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3653   -1.3653    2.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533    0.0360    3.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2521   -0.5105    4.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749   -0.6354    4.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -0.7802   -4.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901    0.8593   -4.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    1.3425   -4.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936   -0.1532   -5.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -1.5085   -2.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    0.0878   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825   -0.6923   -4.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0882    0.7914   -3.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -2.0340   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.4472   -1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681   -1.3298   -3.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3503    0.2059   -2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775   -2.6142   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9147   -1.5916   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   -1.2125    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    0.0964    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699   -1.7165    0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731   -2.8805    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346   -2.2788    2.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293   -0.5655    2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1755   -2.6369    3.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -1.4756    4.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8851   -0.8409    4.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521   -1.4988    2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.1775    3.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.2808    1.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6946    1.1660    3.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    0.9105    5.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    1.4606    3.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 12 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
 11 60  1  0
 11 61  1  0
 12 62  1  6
 13 63  1  0
 13 64  1  0
 17 65  1  0
 17 66  1  0
 18 67  1  0
 18 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 22 75  1  0
 22 76  1  0
 23 77  1  0
 23 78  1  0
 24 79  1  0
 24 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  0
 27 86  1  0
 27 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 34 94  1  0
 34 95  1  0
 35 96  1  0
 35 97  1  0
 36 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 44116  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-isododecanoyl-2-isopentadecanoyl-3-capryloyl-glycerol	Lipid Annotator, HMDB
TG(35:0)	Lipid Annotator, HMDB
Triacylglycerol	Lipid Annotator, HMDB
TG(i-12:0/i-15:0/8:0)	Lipid Annotator
Tracylglycerol(35:0)	Lipid Annotator, HMDB
TAG(i-12:0/i-15:0/8:0)	Lipid Annotator, HMDB
1-isododecanoyl-2-isopentadecanoyl-3-octanoyl-glycerol	Lipid Annotator, HMDB
Triglyceride	Lipid Annotator, HMDB
TAG(35:0)	Lipid Annotator, HMDB
Tracylglycerol(i-12:0/i-15:0/8:0)	Lipid Annotator, HMDB
(2R)-1-[(10-Methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 13-methyltetradecanoic acid	Generator, HMDB

Chemical Formula

C₃₈H₇₂O₆

Average Molecular Weight

624.988

Monoisotopic Molecular Weight

624.532890038

IUPAC Name

(2R)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 13-methyltetradecanoate

Traditional Name

(2R)-1-[(10-methylundecanoyl)oxy]-3-(octanoyloxy)propan-2-yl 13-methyltetradecanoate

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C38H72O6/c1-6-7-8-16-23-28-36(39)42-31-35(32-43-37(40)29-24-19-15-14-18-22-27-34(4)5)44-38(41)30-25-20-13-11-9-10-12-17-21-26-33(2)3/h33-35H,6-32H2,1-5H3/t35-/m1/s1

InChI Key

PVWXHZNJGRSGQN-PGUFJCEWSA-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: HMDB0095345)

Adipose Tissue (PMID: 3812339)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21968696)

Biofluid or Excreta

Blood (HMDB: HMDB0095345)

Tissue substructure

Adipose tissue (HMDB: HMDB0095345)

Cell

All cells and tissues (PMID: 3812339)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0095345)

Source

Endogenous

Endogenous (HMDB: HMDB0095345)

Animal

Animal (HMDB: HMDB0095345)

Exogenous

Food

Food (HMDB: HMDB0095345)

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: HMDB0095345)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0095345)

Cellular process

Cell signaling (HMDB: HMDB0095345)

Multicellular process

Inflammatory response (HMDB: HMDB0095345)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0095345)

Role

Biological role

Nutrient

Nutrient (PMID: 121689)

Storage

Fat storage (PMID: 3812339)

Energy source (HMDB: HMDB0095345)

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	9.21	ALOGPS
logP	12.83	ChemAxon
logS	-7.7	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	35	ChemAxon
Refractivity	181.37 m³·mol⁻¹	ChemAxon
Polarizability	81.02 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]+	250.352	31661259
DarkChem	[M-H]-	243.065	31661259
DeepCCS	[M+H]+	256.952	30932474
DeepCCS	[M-H]-	254.594	30932474
DeepCCS	[M-2H]-	288.123	30932474
DeepCCS	[M+Na]+	263.351	30932474
AllCCS	[M+H]+	268.2	32859911
AllCCS	[M+H-H2O]+	267.8	32859911
AllCCS	[M+NH4]+	268.6	32859911
AllCCS	[M+Na]+	268.7	32859911
AllCCS	[M-H]-	235.5	32859911
AllCCS	[M+Na-2H]-	240.9	32859911
AllCCS	[M+HCOO]-	247.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
TG(i-12:0/i-15:0/8:0)	[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C	4534.1	Standard polar	33892256
TG(i-12:0/i-15:0/8:0)	[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C	3861.4	Standard non polar	33892256
TG(i-12:0/i-15:0/8:0)	[H][C@@](COC(=O)CCCCCCC)(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C	4128.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - TG(i-12:0/i-15:0/8:0) 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-12:0/i-15:0/8:0) 10V, Positive-QTOF	splash10-0006-0000009000-f43484fd59086848e8d5	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 20V, Positive-QTOF	splash10-0006-0000009000-f43484fd59086848e8d5	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 40V, Positive-QTOF	splash10-003r-0004903000-606644302568c6d065c1	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 10V, Positive-QTOF	splash10-004i-4231209000-8289e4d170dc3aa27a88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 20V, Positive-QTOF	splash10-056r-9330111000-13850186d09fbc213586	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 40V, Positive-QTOF	splash10-054t-9350000000-8a40dcbd288cde6f0cc4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 10V, Positive-QTOF	splash10-0006-0000009000-2acdfe7342d76989ad6d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 20V, Positive-QTOF	splash10-0006-0000009000-2acdfe7342d76989ad6d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 40V, Positive-QTOF	splash10-003r-0104903000-57e8029fabff55d60028	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 10V, Positive-QTOF	splash10-001i-0000009000-95b1e139f5534894625c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 20V, Positive-QTOF	splash10-001i-0000009000-95b1e139f5534894625c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 40V, Positive-QTOF	splash10-053i-0099909000-eaa0f10f2e821260517d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 10V, Negative-QTOF	splash10-00dl-0942508000-715572ca182a884208d4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 20V, Negative-QTOF	splash10-014l-0690100000-4325e879796420ba517d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 40V, Negative-QTOF	splash10-0006-1940000000-593879ee6c327dd70b0e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 10V, Positive-QTOF	splash10-0002-0000009000-288b9c40495c20333f2c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 20V, Positive-QTOF	splash10-0002-0000009000-288b9c40495c20333f2c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - TG(i-12:0/i-15:0/8:0) 40V, Positive-QTOF	splash10-0002-0000009000-288b9c40495c20333f2c	2021-09-24	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

FDB067131

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

131803520

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-12:0/i-15:0/8:0) (HMDB0095345)

MOL for HMDB0095345 (TG(i-12:0/i-15:0/8:0))

3D MOL for HMDB0095345 (TG(i-12:0/i-15:0/8:0))

3D SDF for HMDB0095345 (TG(i-12:0/i-15:0/8:0))

3D-SDF for HMDB0095345 (TG(i-12:0/i-15:0/8:0))

PDB for HMDB0095345 (TG(i-12:0/i-15:0/8:0))

3D PDB for HMDB0095345 (TG(i-12:0/i-15:0/8:0))

SMILES for HMDB0095345 (TG(i-12:0/i-15:0/8:0))

INCHI for HMDB0095345 (TG(i-12:0/i-15:0/8:0))

Structure for HMDB0095345 (TG(i-12:0/i-15:0/8:0))

3D Structure for HMDB0095345 (TG(i-12:0/i-15:0/8:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Transporters