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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:16:56 UTC

Update Date

2021-09-26 22:51:35 UTC

HMDB ID

HMDB0244091

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2-Dipalmitoyl-3-succinylglycerol

Description

4-[2,3-bis(hexadecanoyloxy)propoxy]-4-oxobutanoic acid 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. Based on a literature review very few articles have been published on 4-[2,3-bis(hexadecanoyloxy)propoxy]-4-oxobutanoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dipalmitoyl-3-succinylglycerol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Dipalmitoyl-3-succinylglycerol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309102123172D          

 47 46  0  0  0  0            999 V2000
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    9.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    8.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605    8.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749    7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894    8.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749    6.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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  2  0  0  0  0
 16 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0244091
     RDKit          3D
1,2-Dipalmitoyl-3-succinylglycerol
119118  0  0  0  0  0  0  0  0999 V2000
   12.2283    3.6877    4.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6435    2.2910    3.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9007    1.6539    2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0368    2.3811    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023    1.7551    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8470    1.6885    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241    1.0951   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431   -0.2981   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557   -1.0082   -2.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475   -1.2838   -2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032   -0.1753   -2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -0.6801   -2.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -1.4289   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -0.5605   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    0.6054   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    0.2422   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.5617   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -0.3851   -2.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -0.7713   -2.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -1.7510   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -2.9871   -1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -3.9372   -0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -5.1512   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -5.3177   -1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -6.2309    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -7.3325    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -6.7505    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -5.5677    1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -7.4309    1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -1.1586   -0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -1.0446   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -1.4899   -1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -0.4320    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    1.0565    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    1.2251   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    0.6369   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8098    0.8248   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1650    0.3195   -1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2291    0.8390   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5038    2.3030   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6080    2.7188    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8500    1.9428   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9432    2.4622    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2075    1.6723    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3458    2.1136    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1392    2.0021    2.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4357    2.4816    3.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1227    3.8021    4.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6792    4.3775    3.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5509    3.9870    5.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5789    1.6667    4.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7513    2.3194    3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2667    0.6056    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135    1.6787    2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    2.4942    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    3.4419    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5438    2.3361   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061    0.7037    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    2.6787    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097    0.9823    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    1.0529   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0179    1.7853   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426   -0.9382   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822   -0.2180   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3172   -0.5897   -3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -2.0489   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0788   -1.8665   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3678   -1.9784   -3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    0.5519   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.4130   -3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -1.3611   -3.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    0.1844   -3.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -1.8177   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -2.2947   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -0.2515   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -1.1833    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    1.2069    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615    1.2967   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    0.1607   -2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -1.1308   -3.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -2.0555   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -3.4656   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -2.7975   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -6.6355   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -5.8032    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -8.1539    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   -7.6812   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -8.2404    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -0.9213    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -0.4837    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    1.5840    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    1.4463    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949    2.3145   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258    0.7748   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975    1.2501    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -0.3739    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840    0.4270   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243    1.9446   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1713   -0.8091   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748    0.4031   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1568    0.5450    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1764    0.3136   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258    2.9417   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7749    2.5063   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7732    3.8290    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765    2.5508    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6866    0.8631    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1973    2.0092   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5532    2.2830    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0697    3.5293    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9646    0.5953    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4428    1.7922   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2406    1.4875    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6171    3.1807    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3436    2.7196    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9482    0.9905    3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4547    2.2268    4.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2656    1.9175    3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5699    3.5613    3.3982 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 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  2  0
 23 25  1  0
 25 26  1  0
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 27 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
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 35 36  1  0
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  1 48  1  0
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 29 88  1  0
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 38100  1  0
 39101  1  0
 39102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
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 45114  1  0
 46115  1  0
 46116  1  0
 47117  1  0
 47118  1  0
 47119  1  0
M  END


  Mrv1652309102123172D          

 47 46  0  0  0  0            999 V2000
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    9.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    8.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605    8.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749    7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894    8.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749    6.8940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 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  2  0  0  0  0
 16 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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244091

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(O)=O)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H72O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(42)45-33-35(34-46-38(43)32-31-36(40)41)47-39(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,40,41)

> <INCHI_KEY>
GNENAKXIVCYCIZ-UHFFFAOYSA-N

> <FORMULA>
C39H72O8

> <MOLECULAR_WEIGHT>
668.997

> <EXACT_MASS>
668.522719278

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
85.06075651418992

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2,3-bis(hexadecanoyloxy)propoxy]-4-oxobutanoic acid

> <ALOGPS_LOGP>
8.92

> <JCHEM_LOGP>
12.269081939333331

> <ALOGPS_LOGS>
-7.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.677452459287109

> <JCHEM_PKA_STRONGEST_BASIC>
-6.567801153275843

> <JCHEM_POLAR_SURFACE_AREA>
116.20000000000002

> <JCHEM_REFRACTIVITY>
187.74369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[2,3-bis(hexadecanoyloxy)propoxy]-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244091
     RDKit          3D
1,2-Dipalmitoyl-3-succinylglycerol
119118  0  0  0  0  0  0  0  0999 V2000
   12.2283    3.6877    4.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6435    2.2910    3.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9007    1.6539    2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0368    2.3811    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023    1.7551    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8470    1.6885    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241    1.0951   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431   -0.2981   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557   -1.0082   -2.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475   -1.2838   -2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032   -0.1753   -2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -0.6801   -2.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -1.4289   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -0.5605   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    0.6054   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    0.2422   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.5617   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -0.3851   -2.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -0.7713   -2.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -1.7510   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -2.9871   -1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -3.9372   -0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -5.1512   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -5.3177   -1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -6.2309    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -7.3325    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -6.7505    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -5.5677    1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -7.4309    1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -1.1586   -0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -1.0446   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -1.4899   -1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -0.4320    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    1.0565    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    1.2251   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    0.6369   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8098    0.8248   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1650    0.3195   -1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2291    0.8390   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5038    2.3030   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6080    2.7188    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8500    1.9428   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9432    2.4622    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2075    1.6723    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3458    2.1136    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1392    2.0021    2.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4357    2.4816    3.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1227    3.8021    4.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6792    4.3775    3.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5509    3.9870    5.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5789    1.6667    4.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7513    2.3194    3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2667    0.6056    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135    1.6787    2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    2.4942    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    3.4419    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5438    2.3361   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061    0.7037    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    2.6787    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097    0.9823    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    1.0529   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0179    1.7853   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426   -0.9382   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822   -0.2180   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3172   -0.5897   -3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -2.0489   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0788   -1.8665   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3678   -1.9784   -3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    0.5519   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.4130   -3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -1.3611   -3.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    0.1844   -3.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -1.8177   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -2.2947   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -0.2515   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -1.1833    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    1.2069    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615    1.2967   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    0.1607   -2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -1.1308   -3.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -2.0555   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -3.4656   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -2.7975   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -6.6355   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -5.8032    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -8.1539    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   -7.6812   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -8.2404    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -0.9213    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -0.4837    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    1.5840    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    1.4463    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949    2.3145   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258    0.7748   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975    1.2501    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -0.3739    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840    0.4270   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243    1.9446   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1713   -0.8091   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748    0.4031   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1568    0.5450    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1764    0.3136   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258    2.9417   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7749    2.5063   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7732    3.8290    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765    2.5508    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6866    0.8631    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1973    2.0092   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5532    2.2830    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0697    3.5293    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9646    0.5953    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4428    1.7922   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2406    1.4875    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6171    3.1807    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3436    2.7196    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9482    0.9905    3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4547    2.2268    4.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2656    1.9175    3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5699    3.5613    3.3982 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 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  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 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
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 45 46  1  0
 46 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
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  3 53  1  0
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 40103  1  0
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 41105  1  0
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 47117  1  0
 47118  1  0
 47119  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      34.293  21.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.626  22.109   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.294  22.109   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.627  21.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.961  22.109   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.295  21.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.628  22.109   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      44.962  21.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.296  22.109   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      47.629  21.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.963  22.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.297  21.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      51.630  22.109   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      52.964  21.339   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      54.298  22.109   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      54.298  23.649   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      55.632  21.339   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      56.965  22.109   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      58.299  21.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      58.299  19.799   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      59.633  19.029   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      59.633  17.489   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      58.299  16.719   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      60.966  16.719   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      60.966  15.179   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      62.300  14.409   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      63.634  15.179   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      62.300  12.869   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      59.633  22.109   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      60.966  21.339   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      60.966  19.799   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      62.300  22.109   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      63.634  21.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      64.967  22.109   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      66.301  21.339   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      67.635  22.109   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      68.968  21.339   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      70.302  22.109   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      71.636  21.339   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      72.969  22.109   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      74.303  21.339   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      75.637  22.109   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      76.970  21.339   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      78.304  22.109   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      79.638  21.339   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      80.971  22.109   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   20   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   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                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

COMPND    HMDB0244091
HETATM    1  C1  UNL     1      12.228   3.688   4.096  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.643   2.291   3.768  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.901   1.654   2.638  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.037   2.381   1.345  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.302   1.755   0.188  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.847   1.689   0.471  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.024   1.095  -0.686  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.443  -0.298  -0.995  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.856  -1.008  -2.122  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.448  -1.284  -2.321  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.503  -0.175  -2.552  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.087  -0.680  -2.798  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.494  -1.429  -1.662  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.344  -0.560  -0.408  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.446   0.605  -0.662  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.056   0.242  -1.030  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.140   0.562  -0.194  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.684  -0.385  -2.160  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.480  -0.771  -2.666  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.297  -1.751  -1.842  1.00  0.00           C  
HETATM   21  C19 UNL     1       0.538  -2.987  -1.694  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.145  -3.937  -0.885  1.00  0.00           O  
HETATM   23  C20 UNL     1       0.457  -5.151  -0.695  1.00  0.00           C  
HETATM   24  O4  UNL     1       1.597  -5.318  -1.285  1.00  0.00           O  
HETATM   25  C21 UNL     1      -0.119  -6.231   0.123  1.00  0.00           C  
HETATM   26  C22 UNL     1       0.964  -7.332   0.258  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.144  -6.751   0.957  1.00  0.00           C  
HETATM   28  O5  UNL     1       2.041  -5.568   1.383  1.00  0.00           O  
HETATM   29  O6  UNL     1       3.304  -7.431   1.149  1.00  0.00           O  
HETATM   30  O7  UNL     1      -0.624  -1.159  -0.603  1.00  0.00           O  
HETATM   31  C24 UNL     1      -2.003  -1.045  -0.293  1.00  0.00           C  
HETATM   32  O8  UNL     1      -2.796  -1.490  -1.151  1.00  0.00           O  
HETATM   33  C25 UNL     1      -2.482  -0.432   0.982  1.00  0.00           C  
HETATM   34  C26 UNL     1      -2.696   1.057   0.710  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.650   1.225  -0.435  1.00  0.00           C  
HETATM   36  C28 UNL     1      -5.021   0.637  -0.226  1.00  0.00           C  
HETATM   37  C29 UNL     1      -5.810   0.825  -1.488  1.00  0.00           C  
HETATM   38  C30 UNL     1      -7.165   0.319  -1.565  1.00  0.00           C  
HETATM   39  C31 UNL     1      -8.229   0.839  -0.673  1.00  0.00           C  
HETATM   40  C32 UNL     1      -8.504   2.303  -0.843  1.00  0.00           C  
HETATM   41  C33 UNL     1      -9.608   2.719   0.098  1.00  0.00           C  
HETATM   42  C34 UNL     1     -10.850   1.943  -0.174  1.00  0.00           C  
HETATM   43  C35 UNL     1     -11.943   2.462   0.784  1.00  0.00           C  
HETATM   44  C36 UNL     1     -13.208   1.672   0.510  1.00  0.00           C  
HETATM   45  C37 UNL     1     -14.346   2.114   1.358  1.00  0.00           C  
HETATM   46  C38 UNL     1     -14.139   2.002   2.836  1.00  0.00           C  
HETATM   47  C39 UNL     1     -15.436   2.482   3.498  1.00  0.00           C  
HETATM   48  H1  UNL     1      11.123   3.802   4.094  1.00  0.00           H  
HETATM   49  H2  UNL     1      12.679   4.378   3.376  1.00  0.00           H  
HETATM   50  H3  UNL     1      12.551   3.987   5.124  1.00  0.00           H  
HETATM   51  H4  UNL     1      12.579   1.667   4.696  1.00  0.00           H  
HETATM   52  H5  UNL     1      13.751   2.319   3.544  1.00  0.00           H  
HETATM   53  H6  UNL     1      12.267   0.606   2.540  1.00  0.00           H  
HETATM   54  H7  UNL     1      10.813   1.679   2.923  1.00  0.00           H  
HETATM   55  H8  UNL     1      13.128   2.494   1.066  1.00  0.00           H  
HETATM   56  H9  UNL     1      11.701   3.442   1.484  1.00  0.00           H  
HETATM   57  H10 UNL     1      11.544   2.336  -0.726  1.00  0.00           H  
HETATM   58  H11 UNL     1      11.706   0.704   0.122  1.00  0.00           H  
HETATM   59  H12 UNL     1       9.457   2.679   0.754  1.00  0.00           H  
HETATM   60  H13 UNL     1       9.710   0.982   1.338  1.00  0.00           H  
HETATM   61  H14 UNL     1       7.965   1.053  -0.275  1.00  0.00           H  
HETATM   62  H15 UNL     1       9.018   1.785  -1.534  1.00  0.00           H  
HETATM   63  H16 UNL     1       9.443  -0.938  -0.057  1.00  0.00           H  
HETATM   64  H17 UNL     1      10.582  -0.218  -1.179  1.00  0.00           H  
HETATM   65  H18 UNL     1       9.317  -0.590  -3.107  1.00  0.00           H  
HETATM   66  H19 UNL     1       9.384  -2.049  -2.145  1.00  0.00           H  
HETATM   67  H20 UNL     1       7.079  -1.867  -1.421  1.00  0.00           H  
HETATM   68  H21 UNL     1       7.368  -1.978  -3.227  1.00  0.00           H  
HETATM   69  H22 UNL     1       6.471   0.552  -1.744  1.00  0.00           H  
HETATM   70  H23 UNL     1       6.750   0.413  -3.485  1.00  0.00           H  
HETATM   71  H24 UNL     1       5.058  -1.361  -3.689  1.00  0.00           H  
HETATM   72  H25 UNL     1       4.449   0.184  -3.037  1.00  0.00           H  
HETATM   73  H26 UNL     1       3.491  -1.818  -1.898  1.00  0.00           H  
HETATM   74  H27 UNL     1       5.098  -2.295  -1.325  1.00  0.00           H  
HETATM   75  H28 UNL     1       5.310  -0.251  -0.020  1.00  0.00           H  
HETATM   76  H29 UNL     1       3.854  -1.183   0.376  1.00  0.00           H  
HETATM   77  H30 UNL     1       3.419   1.207   0.262  1.00  0.00           H  
HETATM   78  H31 UNL     1       3.862   1.297  -1.443  1.00  0.00           H  
HETATM   79  H32 UNL     1      -0.205   0.161  -2.689  1.00  0.00           H  
HETATM   80  H33 UNL     1       0.558  -1.131  -3.737  1.00  0.00           H  
HETATM   81  H34 UNL     1      -1.239  -2.055  -2.399  1.00  0.00           H  
HETATM   82  H35 UNL     1       0.575  -3.466  -2.721  1.00  0.00           H  
HETATM   83  H36 UNL     1       1.535  -2.797  -1.309  1.00  0.00           H  
HETATM   84  H37 UNL     1      -1.053  -6.635  -0.272  1.00  0.00           H  
HETATM   85  H38 UNL     1      -0.267  -5.803   1.154  1.00  0.00           H  
HETATM   86  H39 UNL     1       0.554  -8.154   0.847  1.00  0.00           H  
HETATM   87  H40 UNL     1       1.250  -7.681  -0.739  1.00  0.00           H  
HETATM   88  H41 UNL     1       3.445  -8.240   1.734  1.00  0.00           H  
HETATM   89  H42 UNL     1      -3.401  -0.921   1.295  1.00  0.00           H  
HETATM   90  H43 UNL     1      -1.671  -0.484   1.744  1.00  0.00           H  
HETATM   91  H44 UNL     1      -3.026   1.584   1.617  1.00  0.00           H  
HETATM   92  H45 UNL     1      -1.679   1.446   0.468  1.00  0.00           H  
HETATM   93  H46 UNL     1      -3.695   2.315  -0.661  1.00  0.00           H  
HETATM   94  H47 UNL     1      -3.226   0.775  -1.374  1.00  0.00           H  
HETATM   95  H48 UNL     1      -5.497   1.250   0.595  1.00  0.00           H  
HETATM   96  H49 UNL     1      -4.931  -0.374   0.135  1.00  0.00           H  
HETATM   97  H50 UNL     1      -5.184   0.427  -2.319  1.00  0.00           H  
HETATM   98  H51 UNL     1      -5.824   1.945  -1.657  1.00  0.00           H  
HETATM   99  H52 UNL     1      -7.171  -0.809  -1.415  1.00  0.00           H  
HETATM  100  H53 UNL     1      -7.575   0.403  -2.618  1.00  0.00           H  
HETATM  101  H54 UNL     1      -8.157   0.545   0.390  1.00  0.00           H  
HETATM  102  H55 UNL     1      -9.176   0.314  -1.029  1.00  0.00           H  
HETATM  103  H56 UNL     1      -7.626   2.942  -0.611  1.00  0.00           H  
HETATM  104  H57 UNL     1      -8.775   2.506  -1.901  1.00  0.00           H  
HETATM  105  H58 UNL     1      -9.773   3.829   0.028  1.00  0.00           H  
HETATM  106  H59 UNL     1      -9.276   2.551   1.145  1.00  0.00           H  
HETATM  107  H60 UNL     1     -10.687   0.863   0.063  1.00  0.00           H  
HETATM  108  H61 UNL     1     -11.197   2.009  -1.205  1.00  0.00           H  
HETATM  109  H62 UNL     1     -11.553   2.283   1.804  1.00  0.00           H  
HETATM  110  H63 UNL     1     -12.070   3.529   0.539  1.00  0.00           H  
HETATM  111  H64 UNL     1     -12.965   0.595   0.651  1.00  0.00           H  
HETATM  112  H65 UNL     1     -13.443   1.792  -0.559  1.00  0.00           H  
HETATM  113  H66 UNL     1     -15.241   1.487   1.076  1.00  0.00           H  
HETATM  114  H67 UNL     1     -14.617   3.181   1.129  1.00  0.00           H  
HETATM  115  H68 UNL     1     -13.344   2.720   3.175  1.00  0.00           H  
HETATM  116  H69 UNL     1     -13.948   0.991   3.206  1.00  0.00           H  
HETATM  117  H70 UNL     1     -15.455   2.227   4.561  1.00  0.00           H  
HETATM  118  H71 UNL     1     -16.266   1.917   3.005  1.00  0.00           H  
HETATM  119  H72 UNL     1     -15.570   3.561   3.398  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   79   80
CONECT   20   21   30   81
CONECT   21   22   82   83
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   84   85
CONECT   26   27   86   87
CONECT   27   28   28   29
CONECT   29   88
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   89   90
CONECT   34   35   91   92
CONECT   35   36   93   94
CONECT   36   37   95   96
CONECT   37   38   97   98
CONECT   38   39   99  100
CONECT   39   40  101  102
CONECT   40   41  103  104
CONECT   41   42  105  106
CONECT   42   43  107  108
CONECT   43   44  109  110
CONECT   44   45  111  112
CONECT   45   46  113  114
CONECT   46   47  115  116
CONECT   47  117  118  119
END

HMDB0244091
     RDKit          3D
1,2-Dipalmitoyl-3-succinylglycerol
119118  0  0  0  0  0  0  0  0999 V2000
   12.2283    3.6877    4.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6435    2.2910    3.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9007    1.6539    2.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0368    2.3811    1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023    1.7551    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8470    1.6885    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241    1.0951   -0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4431   -0.2981   -0.9946 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557   -1.0082   -2.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4475   -1.2838   -2.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5032   -0.1753   -2.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868   -0.6801   -2.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4936   -1.4289   -1.6619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -0.5605   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463    0.6054   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0559    0.2422   -1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397    0.5617   -0.1940 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842   -0.3851   -2.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4801   -0.7713   -2.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2972   -1.7510   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -2.9871   -1.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1448   -3.9372   -0.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -5.1512   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972   -5.3177   -1.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191   -6.2309    0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -7.3325    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -6.7505    0.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405   -5.5677    1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -7.4309    1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -1.1586   -0.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0027   -1.0446   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -1.4899   -1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -0.4320    0.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6958    1.0565    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    1.2251   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    0.6369   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8098    0.8248   -1.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1650    0.3195   -1.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2291    0.8390   -0.6734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5038    2.3030   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6080    2.7188    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8500    1.9428   -0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9432    2.4622    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2075    1.6723    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3458    2.1136    1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1392    2.0021    2.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4357    2.4816    3.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1227    3.8021    4.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6792    4.3775    3.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5509    3.9870    5.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5789    1.6667    4.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7513    2.3194    3.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2667    0.6056    2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135    1.6787    2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    2.4942    1.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7009    3.4419    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5438    2.3361   -0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7061    0.7037    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    2.6787    0.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097    0.9823    1.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    1.0529   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0179    1.7853   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426   -0.9382   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822   -0.2180   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3172   -0.5897   -3.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3838   -2.0489   -2.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0788   -1.8665   -1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3678   -1.9784   -3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    0.5519   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.4130   -3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -1.3611   -3.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4494    0.1844   -3.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909   -1.8177   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0980   -2.2947   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3101   -0.2515   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -1.1833    0.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    1.2069    0.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615    1.2967   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048    0.1607   -2.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -1.1308   -3.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2392   -2.0555   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751   -3.4656   -2.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -2.7975   -1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -6.6355   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2669   -5.8032    1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5545   -8.1539    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501   -7.6812   -0.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4448   -8.2404    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4009   -0.9213    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -0.4837    1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    1.5840    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791    1.4463    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6949    2.3145   -0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258    0.7748   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975    1.2501    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -0.3739    0.1351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840    0.4270   -2.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8243    1.9446   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1713   -0.8091   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5748    0.4031   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1568    0.5450    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1764    0.3136   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6258    2.9417   -0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7749    2.5063   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7732    3.8290    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2765    2.5508    1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6866    0.8631    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1973    2.0092   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5532    2.2830    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0697    3.5293    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9646    0.5953    0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4428    1.7922   -0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2406    1.4875    1.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6171    3.1807    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3436    2.7196    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9482    0.9905    3.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4547    2.2268    4.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2656    1.9175    3.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5699    3.5613    3.3982 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  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 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  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 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
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 46 47  1  0
  1 48  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-[2,3-Bis(hexadecanoyloxy)propoxy]-4-oxobutanoate	Generator

Chemical Formula

C₃₉H₇₂O₈

Average Molecular Weight

668.997

Monoisotopic Molecular Weight

668.522719278

IUPAC Name

4-[2,3-bis(hexadecanoyloxy)propoxy]-4-oxobutanoic acid

Traditional Name

4-[2,3-bis(hexadecanoyloxy)propoxy]-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(O)=O)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C39H72O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(42)45-33-35(34-46-38(43)32-31-36(40)41)47-39(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H,40,41)

InChI Key

GNENAKXIVCYCIZ-UHFFFAOYSA-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
Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid
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

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.92	ALOGPS
logP	12.27	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	116.2 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	187.74 m³·mol⁻¹	ChemAxon
Polarizability	85.06 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
DeepCCS	[M+H]+	265.112	30932474
DeepCCS	[M-H]-	262.754	30932474
DeepCCS	[M-2H]-	295.637	30932474
DeepCCS	[M+Na]+	271.205	30932474
AllCCS	[M+H]+	277.4	32859911
AllCCS	[M+H-H2O]+	277.1	32859911
AllCCS	[M+NH4]+	277.6	32859911
AllCCS	[M+Na]+	277.7	32859911
AllCCS	[M-H]-	258.6	32859911
AllCCS	[M+Na-2H]-	263.3	32859911
AllCCS	[M+HCOO]-	268.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Dipalmitoyl-3-succinylglycerol	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(O)=O)OC(=O)CCCCCCCCCCCCCCC	5410.9	Standard polar	33892256
1,2-Dipalmitoyl-3-succinylglycerol	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(O)=O)OC(=O)CCCCCCCCCCCCCCC	4218.7	Standard non polar	33892256
1,2-Dipalmitoyl-3-succinylglycerol	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(O)=O)OC(=O)CCCCCCCCCCCCCCC	4688.1	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 - 1,2-Dipalmitoyl-3-succinylglycerol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2-Dipalmitoyl-3-succinylglycerol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 1,2-Dipalmitoyl-3-succinylglycerol 10V, Positive-QTOF	splash10-004i-0000009000-3c49e188124c232c92ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-3-succinylglycerol 20V, Positive-QTOF	splash10-004i-0000009000-3c49e188124c232c92ad	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-3-succinylglycerol 40V, Positive-QTOF	splash10-02di-0990909000-8d4ef37c7d69511627db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-3-succinylglycerol 10V, Positive-QTOF	splash10-0006-0000009000-30a1b21c8cc5d9a1c08e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-3-succinylglycerol 20V, Positive-QTOF	splash10-0006-0000009000-30a1b21c8cc5d9a1c08e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-3-succinylglycerol 40V, Positive-QTOF	splash10-0006-0000009000-30a1b21c8cc5d9a1c08e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-3-succinylglycerol 10V, Positive-QTOF	splash10-000i-0000009000-57efcc45b96488a9f933	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-3-succinylglycerol 20V, Positive-QTOF	splash10-000i-0000009000-57efcc45b96488a9f933	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-3-succinylglycerol 40V, Positive-QTOF	splash10-0wmi-0110997000-9bb3c66628f83bbbcd01	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8387371

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10211876

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 1,2-Dipalmitoyl-3-succinylglycerol (HMDB0244091)

MOL for HMDB0244091 (1,2-Dipalmitoyl-3-succinylglycerol)

3D MOL for HMDB0244091 (1,2-Dipalmitoyl-3-succinylglycerol)

3D SDF for HMDB0244091 (1,2-Dipalmitoyl-3-succinylglycerol)

3D-SDF for HMDB0244091 (1,2-Dipalmitoyl-3-succinylglycerol)

PDB for HMDB0244091 (1,2-Dipalmitoyl-3-succinylglycerol)

3D PDB for HMDB0244091 (1,2-Dipalmitoyl-3-succinylglycerol)

SMILES for HMDB0244091 (1,2-Dipalmitoyl-3-succinylglycerol)

INCHI for HMDB0244091 (1,2-Dipalmitoyl-3-succinylglycerol)

Structure for HMDB0244091 (1,2-Dipalmitoyl-3-succinylglycerol)

3D Structure for HMDB0244091 (1,2-Dipalmitoyl-3-succinylglycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra