Hmdb loader

Showing metabocard for TG(i-20:0/i-17:0/13:0) (HMDB0063133)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (33)transporters (6) Show 39 proteinsXML
enzymes (33)transporters (6) Show 39 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-04-16 06:31:54 UTC
Update Date2022-11-30 19:12:05 UTC
HMDB IDHMDB0063133
Secondary Accession Numbers
  • HMDB63133
Metabolite Identification
Common NameTG(i-20:0/i-17:0/13:0)
DescriptionTG(i-20:0/i-17:0/13:0) 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-20:0/i-17:0/13:0) is made up of one 18-methylnonadecanoyl(R1), one 15-methylhexadecanoyl(R2), and one tridecanoyl(R3).
Structure
Data?1563866409
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0063133 (TG(i-20:0/i-17:0/13:0))

TG(i-20:0/i-17:0/13:0)
  Mrv1652303042000182D          

 60 59  0  0  0  0            999 V2000
   24.1437   -6.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1826   -7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2214   -6.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -5.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2601   -7.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4325   -8.1450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9378   -8.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4292   -4.1864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7151   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0010   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2868   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5727   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8586   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1445   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4304   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7162   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0021   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2880   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5739   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8597   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1456   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4315   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7174   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2891   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5750   -4.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5750   -5.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7180   -9.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0039   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8615   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1474   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4333   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7192   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0050   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2909   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5768   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8627   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1485   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7203   -8.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0062   -8.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0062   -8.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5457   -5.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8316   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1175   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4033   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6892   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9751   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2610   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5469   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8327   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4045   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6904   -7.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9762   -6.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
 47  5  1  0  0  0  0
 29  6  1  0  0  0  0
  4  8  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 26 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
Download

3D MOL for HMDB0063133 (TG(i-20:0/i-17:0/13:0))

HMDB0063133
     RDKit          3D
TG(i-20:0/i-17:0/13:0)
161160  0  0  0  0  0  0  0  0999 V2000
    1.6883    1.3691    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    0.9243    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463    0.4890    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -0.6984   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -1.0764   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057   -2.3042   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2337   -2.8088   -1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -1.9545   -2.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679   -1.6924   -4.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3325   -0.8411   -4.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -0.7434   -6.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392    0.0400   -7.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    1.4572   -7.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5790    2.0373   -7.5165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7353    2.2635   -6.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9318    3.6486   -6.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    4.1423   -5.1605 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5354    3.6145   -5.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3348    3.5910   -5.1827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7571    3.0245   -5.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643    2.6013   -6.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    2.8832   -5.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507    1.8200   -4.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    1.3530   -3.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    0.7031   -3.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1040    0.1955   -2.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -0.4954   -3.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063   -1.1216   -2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165   -0.0657   -1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -0.6473   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0061   -1.5317    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9420   -2.1314    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -2.9478    2.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3549   -4.0413    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5717   -4.7587    2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -5.8625    1.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -6.5194    3.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -7.6292    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321   -8.2155    3.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937   -7.0847    1.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090    3.4288   -3.9102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9853    4.1739   -2.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    5.4038   -2.8487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    3.4973   -1.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344    4.2792   -0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574    5.4923    0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281    5.4216    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    4.6471    1.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7177    4.8295    2.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    4.4916    3.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    3.0110    3.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    2.6142    3.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    1.1354    3.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2016    0.6753    4.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2485    0.9545    5.6534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5631    0.4711    6.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5228    0.7983    7.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221    0.3235    8.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3403    2.2868    7.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    1.5648   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.6531   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    2.3569    0.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312    1.7561    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825    0.0899    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    0.2038    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145    1.3326    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -1.5586    0.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382   -0.3494   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968   -1.2687    0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775   -0.1886   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -2.0231   -2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -3.0750   -0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -3.7853   -2.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823   -3.1695   -0.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255   -2.5546   -2.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -1.0481   -2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -1.2871   -3.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487   -2.6745   -4.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794   -1.3993   -5.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030    0.1229   -4.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -0.2515   -6.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3600   -1.7652   -6.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254   -0.1096   -8.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3291   -0.4878   -7.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658    3.8693   -5.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    4.1871   -6.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    5.1792   -4.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553    2.6250   -6.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606    4.3024   -6.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863    3.8260   -4.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    2.4709   -5.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    0.9803   -4.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478    2.2470   -3.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    2.1232   -2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5130    0.5691   -2.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   -0.1966   -4.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0063133 (TG(i-20:0/i-17:0/13:0))

TG(i-20:0/i-17:0/13:0)
  Mrv1652303042000182D          

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M  END
> <DATABASE_ID>
HMDB0063133

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H102O6/c1-6-7-8-9-10-11-23-28-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-25-20-16-18-22-27-32-37-42-49(4)5)47-58-52(55)44-39-34-29-24-19-15-13-12-14-17-21-26-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m1/s1

> <INCHI_KEY>
ASIBJCZIJVCGDQ-VCZQVZGSSA-N

> <FORMULA>
C53H102O6

> <MOLECULAR_WEIGHT>
835.393

> <EXACT_MASS>
834.767641004

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
112.97083382650777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(15-methylhexadecanoyl)oxy]-3-(tridecanoyloxy)propyl 18-methylnonadecanoate

> <ALOGPS_LOGP>
10.36

> <JCHEM_LOGP>
19.498185877

> <ALOGPS_LOGS>
-7.90

> <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>
250.38750000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(15-methylhexadecanoyl)oxy]-3-(tridecanoyloxy)propyl 18-methylnonadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0063133 (TG(i-20:0/i-17:0/13:0))

HMDB0063133
     RDKit          3D
TG(i-20:0/i-17:0/13:0)
161160  0  0  0  0  0  0  0  0999 V2000
    1.6883    1.3691    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    0.9243    1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0233    1.5648   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
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 28103  1  0
 29104  1  0
 29105  1  0
 30106  1  0
 30107  1  0
 31108  1  0
 31109  1  0
 32110  1  0
 32111  1  0
 33112  1  0
 33113  1  0
 34114  1  0
 34115  1  0
 35116  1  0
 35117  1  0
 36118  1  0
 36119  1  0
 37120  1  0
 37121  1  0
 38122  1  0
 39123  1  0
 39124  1  0
 39125  1  0
 40126  1  0
 40127  1  0
 40128  1  0
 44129  1  0
 44130  1  0
 45131  1  0
 45132  1  0
 46133  1  0
 46134  1  0
 47135  1  0
 47136  1  0
 48137  1  0
 48138  1  0
 49139  1  0
 49140  1  0
 50141  1  0
 50142  1  0
 51143  1  0
 51144  1  0
 52145  1  0
 52146  1  0
 53147  1  0
 53148  1  0
 54149  1  0
 54150  1  0
 55151  1  0
 55152  1  0
 56153  1  0
 56154  1  0
 57155  1  0
 58156  1  0
 58157  1  0
 58158  1  0
 59159  1  0
 59160  1  0
 59161  1  0
M  END
Download

PDB for HMDB0063133 (TG(i-20:0/i-17:0/13:0))

HEADER    PROTEIN                                 04-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: TG(i-20:0/i-17:0/13:0)                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAR-20         0                                  
HETATM    1  C   UNK     0      45.068 -12.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      43.274 -13.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.480 -12.096   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.068 -10.024   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      41.874 -15.204   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      44.684 -15.230   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      43.735  -9.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      43.735  -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      39.735 -10.026   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      38.402  -9.255   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.069 -10.026   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.736  -9.255   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.403 -10.026   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      33.070  -9.255   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.737 -10.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.404  -9.255   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.071 -10.026   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.738  -9.255   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.405 -10.026   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.072  -9.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.739 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.406  -9.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.073 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.740  -9.255   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.740 -10.795   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      40.540 -15.974   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      40.540 -17.414   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      39.207 -15.203   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      37.874 -15.974   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.541 -15.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.208 -15.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.875 -15.203   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.542 -15.974   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.209 -15.203   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      29.876 -15.974   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.543 -15.203   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.210 -15.974   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.877 -15.203   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.544 -15.974   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      23.211 -15.203   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.878 -15.974   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.545 -15.203   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.545 -16.743   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      38.352 -12.362   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      38.352 -10.922   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      37.019 -13.133   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.686 -12.362   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.353 -13.133   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.020 -12.362   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.687 -13.133   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.354 -12.362   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      29.021 -13.133   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      27.688 -12.362   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.355 -13.133   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.022 -12.362   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      23.689 -13.133   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      22.356 -12.362   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1    8                                                       
CONECT    5    3   47                                                       
CONECT    6    2   29                                                       
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                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29    6   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   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   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47    5   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END
Download

3D PDB for HMDB0063133 (TG(i-20:0/i-17:0/13:0))

COMPND    HMDB0063133
HETATM    1  C1  UNL     1       1.688   1.369   0.073  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.818   0.924   1.207  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.546   0.489   0.784  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.547  -0.698  -0.158  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.967  -1.076  -0.527  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.906  -2.304  -1.407  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.234  -2.809  -1.818  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.096  -1.955  -2.657  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.468  -1.692  -4.008  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.332  -0.841  -4.912  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.622  -0.743  -6.240  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.339   0.040  -7.278  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.555   1.457  -7.016  1.00  0.00           C  
HETATM   14  O1  UNL     1      -5.579   2.037  -7.517  1.00  0.00           O  
HETATM   15  O2  UNL     1      -3.735   2.263  -6.264  1.00  0.00           O  
HETATM   16  C14 UNL     1      -3.932   3.649  -6.025  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.720   4.142  -5.160  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.535   3.614  -5.895  1.00  0.00           C  
HETATM   19  O3  UNL     1      -0.335   3.591  -5.183  1.00  0.00           O  
HETATM   20  C17 UNL     1       0.757   3.025  -5.825  1.00  0.00           C  
HETATM   21  O4  UNL     1       0.664   2.601  -6.987  1.00  0.00           O  
HETATM   22  C18 UNL     1       2.099   2.883  -5.139  1.00  0.00           C  
HETATM   23  C19 UNL     1       1.851   1.820  -4.110  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.944   1.353  -3.264  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.113   0.703  -3.980  1.00  0.00           C  
HETATM   26  C22 UNL     1       5.104   0.195  -2.920  1.00  0.00           C  
HETATM   27  C23 UNL     1       6.218  -0.495  -3.640  1.00  0.00           C  
HETATM   28  C24 UNL     1       7.206  -1.122  -2.665  1.00  0.00           C  
HETATM   29  C25 UNL     1       7.816  -0.066  -1.821  1.00  0.00           C  
HETATM   30  C26 UNL     1       8.767  -0.647  -0.774  1.00  0.00           C  
HETATM   31  C27 UNL     1       8.006  -1.532   0.189  1.00  0.00           C  
HETATM   32  C28 UNL     1       8.942  -2.131   1.189  1.00  0.00           C  
HETATM   33  C29 UNL     1       8.130  -2.948   2.160  1.00  0.00           C  
HETATM   34  C30 UNL     1       7.355  -4.041   1.477  1.00  0.00           C  
HETATM   35  C31 UNL     1       6.572  -4.759   2.579  1.00  0.00           C  
HETATM   36  C32 UNL     1       5.729  -5.863   1.950  1.00  0.00           C  
HETATM   37  C33 UNL     1       4.957  -6.519   3.082  1.00  0.00           C  
HETATM   38  C34 UNL     1       4.062  -7.629   2.568  1.00  0.00           C  
HETATM   39  C35 UNL     1       3.332  -8.216   3.772  1.00  0.00           C  
HETATM   40  C36 UNL     1       2.994  -7.085   1.636  1.00  0.00           C  
HETATM   41  O5  UNL     1      -2.809   3.429  -3.910  1.00  0.00           O  
HETATM   42  C37 UNL     1      -2.985   4.174  -2.733  1.00  0.00           C  
HETATM   43  O6  UNL     1      -3.085   5.404  -2.849  1.00  0.00           O  
HETATM   44  C38 UNL     1      -3.041   3.497  -1.453  1.00  0.00           C  
HETATM   45  C39 UNL     1      -3.434   4.279  -0.260  1.00  0.00           C  
HETATM   46  C40 UNL     1      -2.657   5.492   0.088  1.00  0.00           C  
HETATM   47  C41 UNL     1      -1.228   5.422   0.303  1.00  0.00           C  
HETATM   48  C42 UNL     1      -0.527   4.647   1.302  1.00  0.00           C  
HETATM   49  C43 UNL     1      -0.718   4.830   2.742  1.00  0.00           C  
HETATM   50  C44 UNL     1      -2.051   4.492   3.341  1.00  0.00           C  
HETATM   51  C45 UNL     1      -2.310   3.011   3.155  1.00  0.00           C  
HETATM   52  C46 UNL     1      -3.642   2.614   3.751  1.00  0.00           C  
HETATM   53  C47 UNL     1      -3.899   1.135   3.580  1.00  0.00           C  
HETATM   54  C48 UNL     1      -5.202   0.675   4.164  1.00  0.00           C  
HETATM   55  C49 UNL     1      -5.249   0.955   5.653  1.00  0.00           C  
HETATM   56  C50 UNL     1      -6.563   0.471   6.254  1.00  0.00           C  
HETATM   57  C51 UNL     1      -6.523   0.798   7.739  1.00  0.00           C  
HETATM   58  C52 UNL     1      -7.822   0.324   8.352  1.00  0.00           C  
HETATM   59  C53 UNL     1      -6.340   2.287   7.945  1.00  0.00           C  
HETATM   60  H1  UNL     1       1.023   1.565  -0.812  1.00  0.00           H  
HETATM   61  H2  UNL     1       2.502   0.653  -0.142  1.00  0.00           H  
HETATM   62  H3  UNL     1       2.189   2.357   0.287  1.00  0.00           H  
HETATM   63  H4  UNL     1       0.731   1.756   1.932  1.00  0.00           H  
HETATM   64  H5  UNL     1       1.283   0.090   1.791  1.00  0.00           H  
HETATM   65  H6  UNL     1      -1.185   0.204   1.642  1.00  0.00           H  
HETATM   66  H7  UNL     1      -1.014   1.333   0.211  1.00  0.00           H  
HETATM   67  H8  UNL     1       0.020  -1.559   0.256  1.00  0.00           H  
HETATM   68  H9  UNL     1      -0.038  -0.349  -1.084  1.00  0.00           H  
HETATM   69  H10 UNL     1      -2.497  -1.269   0.435  1.00  0.00           H  
HETATM   70  H11 UNL     1      -2.378  -0.189  -1.067  1.00  0.00           H  
HETATM   71  H12 UNL     1      -1.258  -2.023  -2.280  1.00  0.00           H  
HETATM   72  H13 UNL     1      -1.336  -3.075  -0.853  1.00  0.00           H  
HETATM   73  H14 UNL     1      -3.047  -3.785  -2.365  1.00  0.00           H  
HETATM   74  H15 UNL     1      -3.782  -3.170  -0.892  1.00  0.00           H  
HETATM   75  H16 UNL     1      -5.025  -2.555  -2.897  1.00  0.00           H  
HETATM   76  H17 UNL     1      -4.482  -1.048  -2.163  1.00  0.00           H  
HETATM   77  H18 UNL     1      -2.439  -1.287  -3.903  1.00  0.00           H  
HETATM   78  H19 UNL     1      -3.349  -2.675  -4.509  1.00  0.00           H  
HETATM   79  H20 UNL     1      -5.279  -1.399  -5.112  1.00  0.00           H  
HETATM   80  H21 UNL     1      -4.603   0.123  -4.499  1.00  0.00           H  
HETATM   81  H22 UNL     1      -2.612  -0.251  -6.107  1.00  0.00           H  
HETATM   82  H23 UNL     1      -3.360  -1.765  -6.627  1.00  0.00           H  
HETATM   83  H24 UNL     1      -3.825  -0.110  -8.280  1.00  0.00           H  
HETATM   84  H25 UNL     1      -5.329  -0.488  -7.439  1.00  0.00           H  
HETATM   85  H26 UNL     1      -4.866   3.869  -5.518  1.00  0.00           H  
HETATM   86  H27 UNL     1      -3.842   4.187  -6.972  1.00  0.00           H  
HETATM   87  H28 UNL     1      -2.728   5.179  -4.994  1.00  0.00           H  
HETATM   88  H29 UNL     1      -1.755   2.625  -6.382  1.00  0.00           H  
HETATM   89  H30 UNL     1      -1.361   4.302  -6.773  1.00  0.00           H  
HETATM   90  H31 UNL     1       2.486   3.826  -4.780  1.00  0.00           H  
HETATM   91  H32 UNL     1       2.810   2.471  -5.873  1.00  0.00           H  
HETATM   92  H33 UNL     1       1.305   0.980  -4.633  1.00  0.00           H  
HETATM   93  H34 UNL     1       1.048   2.247  -3.428  1.00  0.00           H  
HETATM   94  H35 UNL     1       3.349   2.123  -2.557  1.00  0.00           H  
HETATM   95  H36 UNL     1       2.513   0.569  -2.561  1.00  0.00           H  
HETATM   96  H37 UNL     1       3.756  -0.197  -4.519  1.00  0.00           H  
HETATM   97  H38 UNL     1       4.592   1.353  -4.712  1.00  0.00           H  
HETATM   98  H39 UNL     1       5.434   1.075  -2.323  1.00  0.00           H  
HETATM   99  H40 UNL     1       4.603  -0.490  -2.226  1.00  0.00           H  
HETATM  100  H41 UNL     1       6.713   0.245  -4.298  1.00  0.00           H  
HETATM  101  H42 UNL     1       5.760  -1.261  -4.298  1.00  0.00           H  
HETATM  102  H43 UNL     1       6.765  -1.979  -2.153  1.00  0.00           H  
HETATM  103  H44 UNL     1       8.001  -1.573  -3.336  1.00  0.00           H  
HETATM  104  H45 UNL     1       8.447   0.594  -2.467  1.00  0.00           H  
HETATM  105  H46 UNL     1       7.092   0.599  -1.310  1.00  0.00           H  
HETATM  106  H47 UNL     1       9.203   0.221  -0.247  1.00  0.00           H  
HETATM  107  H48 UNL     1       9.567  -1.179  -1.296  1.00  0.00           H  
HETATM  108  H49 UNL     1       7.359  -2.247  -0.309  1.00  0.00           H  
HETATM  109  H50 UNL     1       7.322  -0.858   0.787  1.00  0.00           H  
HETATM  110  H51 UNL     1       9.368  -1.273   1.783  1.00  0.00           H  
HETATM  111  H52 UNL     1       9.784  -2.712   0.754  1.00  0.00           H  
HETATM  112  H53 UNL     1       7.445  -2.243   2.681  1.00  0.00           H  
HETATM  113  H54 UNL     1       8.795  -3.430   2.918  1.00  0.00           H  
HETATM  114  H55 UNL     1       8.057  -4.768   1.036  1.00  0.00           H  
HETATM  115  H56 UNL     1       6.603  -3.690   0.760  1.00  0.00           H  
HETATM  116  H57 UNL     1       5.893  -4.062   3.081  1.00  0.00           H  
HETATM  117  H58 UNL     1       7.267  -5.191   3.329  1.00  0.00           H  
HETATM  118  H59 UNL     1       6.381  -6.565   1.419  1.00  0.00           H  
HETATM  119  H60 UNL     1       5.050  -5.380   1.208  1.00  0.00           H  
HETATM  120  H61 UNL     1       4.375  -5.736   3.588  1.00  0.00           H  
HETATM  121  H62 UNL     1       5.702  -6.967   3.763  1.00  0.00           H  
HETATM  122  H63 UNL     1       4.637  -8.394   2.030  1.00  0.00           H  
HETATM  123  H64 UNL     1       4.051  -8.769   4.377  1.00  0.00           H  
HETATM  124  H65 UNL     1       2.871  -7.380   4.359  1.00  0.00           H  
HETATM  125  H66 UNL     1       2.504  -8.867   3.441  1.00  0.00           H  
HETATM  126  H67 UNL     1       2.589  -6.141   2.037  1.00  0.00           H  
HETATM  127  H68 UNL     1       2.181  -7.864   1.604  1.00  0.00           H  
HETATM  128  H69 UNL     1       3.353  -6.964   0.609  1.00  0.00           H  
HETATM  129  H70 UNL     1      -2.118   2.865  -1.264  1.00  0.00           H  
HETATM  130  H71 UNL     1      -3.839   2.691  -1.561  1.00  0.00           H  
HETATM  131  H72 UNL     1      -3.566   3.563   0.578  1.00  0.00           H  
HETATM  132  H73 UNL     1      -4.493   4.660  -0.485  1.00  0.00           H  
HETATM  133  H74 UNL     1      -2.856   6.227  -0.774  1.00  0.00           H  
HETATM  134  H75 UNL     1      -3.241   6.004   0.908  1.00  0.00           H  
HETATM  135  H76 UNL     1      -0.825   6.515   0.322  1.00  0.00           H  
HETATM  136  H77 UNL     1      -0.780   5.108  -0.712  1.00  0.00           H  
HETATM  137  H78 UNL     1      -0.639   3.523   1.106  1.00  0.00           H  
HETATM  138  H79 UNL     1       0.593   4.764   1.093  1.00  0.00           H  
HETATM  139  H80 UNL     1      -0.328   5.811   3.134  1.00  0.00           H  
HETATM  140  H81 UNL     1      -0.010   4.102   3.261  1.00  0.00           H  
HETATM  141  H82 UNL     1      -1.911   4.639   4.462  1.00  0.00           H  
HETATM  142  H83 UNL     1      -2.906   5.051   2.996  1.00  0.00           H  
HETATM  143  H84 UNL     1      -2.119   2.628   2.151  1.00  0.00           H  
HETATM  144  H85 UNL     1      -1.548   2.464   3.802  1.00  0.00           H  
HETATM  145  H86 UNL     1      -4.486   3.234   3.397  1.00  0.00           H  
HETATM  146  H87 UNL     1      -3.563   2.797   4.857  1.00  0.00           H  
HETATM  147  H88 UNL     1      -3.776   0.833   2.533  1.00  0.00           H  
HETATM  148  H89 UNL     1      -3.088   0.632   4.188  1.00  0.00           H  
HETATM  149  H90 UNL     1      -6.091   1.066   3.657  1.00  0.00           H  
HETATM  150  H91 UNL     1      -5.232  -0.439   4.046  1.00  0.00           H  
HETATM  151  H92 UNL     1      -4.403   0.478   6.175  1.00  0.00           H  
HETATM  152  H93 UNL     1      -5.177   2.043   5.802  1.00  0.00           H  
HETATM  153  H94 UNL     1      -6.630  -0.620   6.103  1.00  0.00           H  
HETATM  154  H95 UNL     1      -7.416   0.974   5.767  1.00  0.00           H  
HETATM  155  H96 UNL     1      -5.687   0.267   8.217  1.00  0.00           H  
HETATM  156  H97 UNL     1      -7.899  -0.761   8.156  1.00  0.00           H  
HETATM  157  H98 UNL     1      -8.643   0.867   7.832  1.00  0.00           H  
HETATM  158  H99 UNL     1      -7.881   0.572   9.439  1.00  0.00           H  
HETATM  159  HA0 UNL     1      -7.049   2.884   7.375  1.00  0.00           H  
HETATM  160  HA1 UNL     1      -6.507   2.472   9.039  1.00  0.00           H  
HETATM  161  HA2 UNL     1      -5.301   2.601   7.750  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7   71   72
CONECT    7    8   73   74
CONECT    8    9   75   76
CONECT    9   10   77   78
CONECT   10   11   79   80
CONECT   11   12   81   82
CONECT   12   13   83   84
CONECT   13   14   14   15
CONECT   15   16
CONECT   16   17   85   86
CONECT   17   18   41   87
CONECT   18   19   88   89
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   90   91
CONECT   23   24   92   93
CONECT   24   25   94   95
CONECT   25   26   96   97
CONECT   26   27   98   99
CONECT   27   28  100  101
CONECT   28   29  102  103
CONECT   29   30  104  105
CONECT   30   31  106  107
CONECT   31   32  108  109
CONECT   32   33  110  111
CONECT   33   34  112  113
CONECT   34   35  114  115
CONECT   35   36  116  117
CONECT   36   37  118  119
CONECT   37   38  120  121
CONECT   38   39   40  122
CONECT   39  123  124  125
CONECT   40  126  127  128
CONECT   41   42
CONECT   42   43   43   44
CONECT   44   45  129  130
CONECT   45   46  131  132
CONECT   46   47  133  134
CONECT   47   48  135  136
CONECT   48   49  137  138
CONECT   49   50  139  140
CONECT   50   51  141  142
CONECT   51   52  143  144
CONECT   52   53  145  146
CONECT   53   54  147  148
CONECT   54   55  149  150
CONECT   55   56  151  152
CONECT   56   57  153  154
CONECT   57   58   59  155
CONECT   58  156  157  158
CONECT   59  159  160  161
END
Download

SMILES for HMDB0063133 (TG(i-20:0/i-17:0/13:0))

[H][C@@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
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INCHI for HMDB0063133 (TG(i-20:0/i-17:0/13:0))

InChI=1S/C53H102O6/c1-6-7-8-9-10-11-23-28-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-25-20-16-18-22-27-32-37-42-49(4)5)47-58-52(55)44-39-34-29-24-19-15-13-12-14-17-21-26-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-isoeicosanoyl-2-isoheptadecanoyl-3-tridecyloyl-glycerolSMPDB, HMDB
TG(i-20:0/i-17:0/13:0)SMPDB
TG(50:0)SMPDB, HMDB
Tag(i-20:0/i-17:0/13:0)SMPDB, HMDB
Tag(50:0)SMPDB, HMDB
Triacylglycerol(i-20:0/i-17:0/13:0)SMPDB, HMDB
Triacylglycerol(50:0)SMPDB, HMDB
TriacylglycerolSMPDB, HMDB
TriglycerideSMPDB, HMDB
1-isoeicosanoyl-2-isoheptadecanoyl-3-animal fats-glycerolLipid Annotator, HMDB
Tracylglycerol(50:0)Lipid Annotator, HMDB
Tracylglycerol(i-20:0/i-17:0/13:0)Lipid Annotator, HMDB
(2R)-2-[(15-Methylhexadecanoyl)oxy]-3-(tridecanoyloxy)propyl 18-methylnonadecanoic acidGenerator, HMDB
Chemical FormulaC53H102O6
Average Molecular Weight835.393
Monoisotopic Molecular Weight834.767641004
IUPAC Name(2R)-2-[(15-methylhexadecanoyl)oxy]-3-(tridecanoyloxy)propyl 18-methylnonadecanoate
Traditional Name(2R)-2-[(15-methylhexadecanoyl)oxy]-3-(tridecanoyloxy)propyl 18-methylnonadecanoate
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C53H102O6/c1-6-7-8-9-10-11-23-28-33-38-43-51(54)57-46-50(59-53(56)45-40-35-30-25-20-16-18-22-27-32-37-42-49(4)5)47-58-52(55)44-39-34-29-24-19-15-13-12-14-17-21-26-31-36-41-48(2)3/h48-50H,6-47H2,1-5H3/t50-/m1/s1
InChI KeyASIBJCZIJVCGDQ-VCZQVZGSSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerolipids
Sub ClassTriradylcglycerols
Direct ParentTriacylglycerols
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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10.36ALOGPS
logP19.5ChemAxon
logS-7.9ALOGPS
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity250.39 m³·mol⁻¹ChemAxon
Polarizability112.97 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+302.35831661259
DarkChem[M-H]-285.39731661259
DeepCCS[M+H]+319.19330932474
DeepCCS[M-H]-316.83430932474
DeepCCS[M-2H]-349.72430932474
DeepCCS[M+Na]+325.28730932474
AllCCS[M+H]+313.932859911
AllCCS[M+H-H2O]+313.932859911
AllCCS[M+NH4]+313.832859911
AllCCS[M+Na]+313.832859911
AllCCS[M-H]-292.032859911
AllCCS[M+Na-2H]-298.532859911
AllCCS[M+HCOO]-305.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.84 minutes32390414
Predicted by Siyang on May 30, 202260.5157 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.23 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid7745.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1673.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid646.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid757.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1443.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2821.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid2518.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)154.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid5659.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1577.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid4894.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid2114.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1211.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1401.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1419.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
TG(i-20:0/i-17:0/13:0)[H][C@@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C5301.7Standard polar33892256
TG(i-20:0/i-17:0/13:0)[H][C@@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C5594.4Standard non polar33892256
TG(i-20:0/i-17:0/13:0)[H][C@@](COC(=O)CCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C5667.7Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 10V, Positive-QTOFsplash10-0a4i-0000000090-223de51541149b3b0ccd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 20V, Positive-QTOFsplash10-0a4i-0000000090-223de51541149b3b0ccd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 40V, Positive-QTOFsplash10-0a4i-0000000090-223de51541149b3b0ccd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 10V, Positive-QTOFsplash10-000i-5350021390-62ae91e8bc44d1e36fad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 20V, Positive-QTOFsplash10-0zmi-9360002410-48533e9eee8babc6955a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 40V, Positive-QTOFsplash10-0pbc-9886000100-69205b9f69d7f6ed9dc92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 10V, Positive-QTOFsplash10-0udi-0000000090-388332d7b7282853ecb12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 20V, Positive-QTOFsplash10-0udi-0000000090-388332d7b7282853ecb12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 40V, Positive-QTOFsplash10-00xr-0010094030-72eff09d088987dd59b82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 10V, Negative-QTOFsplash10-001i-0044042090-9c0fcc1cb35554d59c542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 20V, Negative-QTOFsplash10-0gvk-0092010000-76d95603d217a15587632021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 40V, Negative-QTOFsplash10-08fr-1193010000-10bf99ba45f77bf59fda2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 10V, Positive-QTOFsplash10-0006-0000000090-90be60e04864d07f44ce2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 20V, Positive-QTOFsplash10-0006-0000000090-90be60e04864d07f44ce2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - TG(i-20:0/i-17:0/13:0) 40V, Positive-QTOFsplash10-01mo-0009099090-1367d2cb21d5c45beb7c2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB035174
KNApSAcK IDNot Available
Chemspider ID74857908
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131770802
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]

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