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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:57:09 UTC

Update Date

2021-09-26 22:52:49 UTC

HMDB ID

HMDB0244821

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dimyristoylphosphatidylcholine, DL-

Description

Dimyristoylphosphatidylcholine, DL-, also known as DMPC or 1,2-ditetradecyl-glycero-3-phosphocholine, belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Based on a literature review a significant number of articles have been published on Dimyristoylphosphatidylcholine, DL-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimyristoylphosphatidylcholine, dl- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimyristoylphosphatidylcholine, DL- 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


  Mrv1572004221605352D          

 46 45  0  0  0  0            999 V2000
  -10.5039   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7895   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5026   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9289   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0737   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -8.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171   -9.2072    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2158   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -8.6033    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5013   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671   -7.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -7.7783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 31 30  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37  3  1  0  0  0  0
 37  4  1  0  0  0  0
 37  5  1  0  0  0  0
 37 30  1  0  0  0  0
 38 35  2  0  0  0  0
 39 36  2  0  0  0  0
 42 32  1  0  0  0  0
 42 35  1  0  0  0  0
 43 31  1  0  0  0  0
 44 33  1  0  0  0  0
 45 34  1  0  0  0  0
 45 36  1  0  0  0  0
 46 40  2  0  0  0  0
 46 41  1  0  0  0  0
 46 43  1  0  0  0  0
 46 44  1  0  0  0  0
M  CHG  2  37   1  41  -1
M  END

HMDB0244821
     RDKit          3D
Dimyristoylphosphatidylcholine, DL-
118117  0  0  0  0  0  0  0  0999 V2000
    4.1214    4.2334   -6.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    3.0841   -5.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    3.6511   -4.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.5463   -3.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    2.7451   -2.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    3.3263   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    4.7135   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    5.3168    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    5.5905    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    4.5274    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    3.4391    2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    2.3629    2.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    2.9252    4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393    1.8321    4.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    1.3444    5.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    1.3710    4.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    0.3426    4.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -0.0571    3.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    1.1389    3.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061    2.2325    3.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405    3.5012    3.1203 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3943    4.1711    4.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642    2.8148    2.8702 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.0729    4.5497    1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    5.2470    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    6.1811    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    5.5609   -0.3233 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9876    5.4271   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980    6.3915   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    4.2530   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -0.5210    2.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -1.8293    2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -2.5728    2.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -2.3128    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -3.7401    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -4.3590   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -4.3187   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -4.9278   -2.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -4.9116   -2.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -5.5095   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -4.8340   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -5.3288    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -6.6194    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -7.8165    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -9.1095    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723  -10.2573    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    4.2024   -7.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    4.3405   -6.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    5.1978   -6.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    2.3941   -5.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    2.5469   -6.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    4.3101   -3.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    4.3151   -4.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    2.0061   -4.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    1.7226   -3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    1.6977   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    3.2277   -2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    3.2542   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    2.6354   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    5.4172   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    4.6630   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    6.2447   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    4.6198    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    6.0876    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    6.4345    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    4.1572    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    5.0933    2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    3.9145    3.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    3.0448    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    1.6459    3.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    1.8518    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    3.4475    4.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    3.6242    3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    0.7109    5.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -0.5280    4.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -0.8635    4.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202    1.4556    4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613    0.9564    3.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    4.5408    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    5.8733    2.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    6.6604    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    7.0236    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    5.8767   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    4.3439   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    5.9523    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    5.9586   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    7.4488   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950    6.2123   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1160    4.2997   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    3.7974   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921    3.5976    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763   -1.6529    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.2181    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658   -3.7702    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -4.3068    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -3.8246   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -5.4212   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -3.2958   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -4.9113    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -6.0019   -2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -4.4456   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -3.8456   -2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -5.4091   -3.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -6.6048   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -5.4942   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -4.5126    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -3.7783   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278   -5.3040   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -4.5193    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -6.7045    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -6.5610    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -7.8799   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -7.8776   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -9.1673    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -9.1500    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643  -10.0506   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298  -10.4152   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182  -11.2062    0.6175 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
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  6  7  1  0
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 30 91  1  0
 34 92  1  0
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 35 95  1  0
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 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
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 41106  1  0
 41107  1  0
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 43110  1  0
 43111  1  0
 44112  1  0
 44113  1  0
 45114  1  0
 45115  1  0
 46116  1  0
 46117  1  0
 46118  1  0
M  CHG  2  23  -1  27   1
M  END


  Mrv1572004221605352D          

 46 45  0  0  0  0            999 V2000
  -10.5039   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6447   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315   -8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7895   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2157   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3605   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5012   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7868   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9316   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2171   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5026   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0737   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3592   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1171   -9.2072    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2158   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5013   -5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6421   -7.7783    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
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 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 31 30  1  0  0  0  0
 34 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 28  1  0  0  0  0
 36 29  1  0  0  0  0
 37  3  1  0  0  0  0
 37  4  1  0  0  0  0
 37  5  1  0  0  0  0
 37 30  1  0  0  0  0
 38 35  2  0  0  0  0
 39 36  2  0  0  0  0
 42 32  1  0  0  0  0
 42 35  1  0  0  0  0
 43 31  1  0  0  0  0
 44 33  1  0  0  0  0
 45 34  1  0  0  0  0
 45 36  1  0  0  0  0
 46 40  2  0  0  0  0
 46 41  1  0  0  0  0
 46 43  1  0  0  0  0
 46 44  1  0  0  0  0
M  CHG  2  37   1  41  -1
M  END
> <DATABASE_ID>
HMDB0244821

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3

> <INCHI_KEY>
CITHEXJVPOWHKC-UHFFFAOYSA-N

> <FORMULA>
C36H72NO8P

> <MOLECULAR_WEIGHT>
677.945

> <EXACT_MASS>
677.49955528

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
82.66114859172724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[2,3-bis(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
6.3355217191949205

> <ALOGPS_LOGS>
-7.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
197.46110000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Cho

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244821
     RDKit          3D
Dimyristoylphosphatidylcholine, DL-
118117  0  0  0  0  0  0  0  0999 V2000
    4.1214    4.2334   -6.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    3.0841   -5.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    3.6511   -4.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.5463   -3.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    2.7451   -2.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    3.3263   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    4.7135   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    5.3168    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    5.5905    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    4.5274    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    3.4391    2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    2.3629    2.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    2.9252    4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0940    1.3710    4.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    0.3426    4.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -0.0571    3.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    1.1389    3.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061    2.2325    3.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405    3.5012    3.1203 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3943    4.1711    4.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642    2.8148    2.8702 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.0729    4.5497    1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    5.2470    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    6.1811    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4864   -4.8340   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -5.3288    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -6.6194    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -7.8165    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -9.1095    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723  -10.2573    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    4.2024   -7.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    4.3405   -6.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    5.1978   -6.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    2.3941   -5.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    2.5469   -6.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1308    1.8518    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6901    4.3439   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    5.9523    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    5.9586   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    7.4488   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950    6.2123   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1160    4.2997   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    3.7974   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921    3.5976    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763   -1.6529    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.2181    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658   -3.7702    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -4.3068    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -3.8246   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -5.4212   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -3.2958   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -4.9113    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -6.0019   -2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -4.4456   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -3.8456   -2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -5.4091   -3.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -6.6048   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -5.4942   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -4.5126    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -3.7783   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278   -5.3040   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -4.5193    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -6.7045    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -6.5610    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -7.8799   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -7.8776   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -9.1673    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -9.1500    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643  -10.0506   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298  -10.4152   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182  -11.2062    0.6175 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  2  0
 32 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
 43 44  1  0
 44 45  1  0
 45 46  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 17 74  1  0
 17 75  1  0
 18 76  1  0
 19 77  1  0
 19 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 28 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 29 88  1  0
 30 89  1  0
 30 90  1  0
 30 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
 42109  1  0
 43110  1  0
 43111  1  0
 44112  1  0
 44113  1  0
 45114  1  0
 45115  1  0
 46116  1  0
 46117  1  0
 46118  1  0
M  CHG  2  23  -1  27   1
M  END

HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0     -19.607 -10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.737  -9.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.352 -17.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.019 -16.417   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.455 -18.520   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -18.274  -9.899   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.403 -10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.940 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.069  -9.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.606  -9.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.736 -10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -14.273 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.402  -9.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.939  -9.899   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.068 -10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -11.605 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.735  -9.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.272  -9.899   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.401 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.938 -10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.067  -9.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.604  -9.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.734 -10.669   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.271 -10.669   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.400  -9.899   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.937  -9.899   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.066 -10.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.603 -10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.733  -9.899   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.915 -15.853   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.375 -15.853   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.398  -9.899   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.732 -12.209   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.732 -10.669   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.270  -9.899   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.399 -10.669   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       7.685 -17.187   0.000  0.00  0.00           N+1
HETATM   38  O   UNK     0      -2.270  -8.359   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.399 -12.209   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.525 -14.519   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.065 -16.059   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0      -0.936 -10.669   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       4.605 -14.519   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.065 -12.979   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.065  -9.899   0.000  0.00  0.00           O+0
HETATM   46  P   UNK     0       3.065 -14.519   0.000  0.00  0.00           P+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   37                                                            
CONECT    4   37                                                            
CONECT    5   37                                                            
CONECT    6    1    8                                                       
CONECT    7    2    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   35                                                       
CONECT   29   27   36                                                       
CONECT   30   31   37                                                       
CONECT   31   30   43                                                       
CONECT   32   34   42                                                       
CONECT   33   34   44                                                       
CONECT   34   32   33   45                                                  
CONECT   35   28   38   42                                                  
CONECT   36   29   39   45                                                  
CONECT   37    3    4    5   30                                             
CONECT   38   35                                                            
CONECT   39   36                                                            
CONECT   40   46                                                            
CONECT   41   46                                                            
CONECT   42   32   35                                                       
CONECT   43   31   46                                                       
CONECT   44   33   46                                                       
CONECT   45   34   36                                                       
CONECT   46   40   41   43   44                                             
MASTER        0    0    0    0    0    0    0    0   46    0   90    0
END

COMPND    HMDB0244821
HETATM    1  C1  UNL     1       4.121   4.233  -6.385  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.483   3.084  -5.674  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.673   3.651  -4.468  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.033   2.546  -3.742  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.174   2.745  -2.592  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.616   3.326  -1.310  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.143   4.714  -1.291  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.525   5.317   0.004  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.574   5.591   1.073  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.797   4.527   1.728  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.633   3.439   2.349  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.789   2.363   2.982  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.118   2.925   4.061  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.939   1.832   4.663  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.540   1.344   5.748  1.00  0.00           O  
HETATM   16  O2  UNL     1      -2.094   1.371   4.051  1.00  0.00           O  
HETATM   17  C15 UNL     1      -2.825   0.343   4.663  1.00  0.00           C  
HETATM   18  C16 UNL     1      -4.029  -0.057   3.817  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.927   1.139   3.736  1.00  0.00           C  
HETATM   20  O3  UNL     1      -4.306   2.233   3.131  1.00  0.00           O  
HETATM   21  P1  UNL     1      -5.441   3.501   3.120  1.00  0.00           P  
HETATM   22  O4  UNL     1      -5.394   4.171   4.469  1.00  0.00           O  
HETATM   23  O5  UNL     1      -6.964   2.815   2.870  1.00  0.00           O1-
HETATM   24  O6  UNL     1      -5.073   4.550   1.871  1.00  0.00           O  
HETATM   25  C18 UNL     1      -3.903   5.247   2.068  1.00  0.00           C  
HETATM   26  C19 UNL     1      -3.566   6.181   0.951  1.00  0.00           C  
HETATM   27  N1  UNL     1      -3.392   5.561  -0.323  1.00  0.00           N1+
HETATM   28  C20 UNL     1      -1.988   5.427  -0.675  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.998   6.392  -1.344  1.00  0.00           C  
HETATM   30  C22 UNL     1      -4.020   4.253  -0.413  1.00  0.00           C  
HETATM   31  O7  UNL     1      -3.584  -0.521   2.546  1.00  0.00           O  
HETATM   32  C23 UNL     1      -3.829  -1.829   2.132  1.00  0.00           C  
HETATM   33  O8  UNL     1      -4.462  -2.573   2.921  1.00  0.00           O  
HETATM   34  C24 UNL     1      -3.343  -2.313   0.791  1.00  0.00           C  
HETATM   35  C25 UNL     1      -3.751  -3.740   0.647  1.00  0.00           C  
HETATM   36  C26 UNL     1      -3.304  -4.359  -0.651  1.00  0.00           C  
HETATM   37  C27 UNL     1      -1.765  -4.319  -0.753  1.00  0.00           C  
HETATM   38  C28 UNL     1      -1.324  -4.928  -2.036  1.00  0.00           C  
HETATM   39  C29 UNL     1       0.078  -4.912  -2.451  1.00  0.00           C  
HETATM   40  C30 UNL     1       1.171  -5.510  -1.632  1.00  0.00           C  
HETATM   41  C31 UNL     1       1.486  -4.834  -0.369  1.00  0.00           C  
HETATM   42  C32 UNL     1       2.562  -5.329   0.506  1.00  0.00           C  
HETATM   43  C33 UNL     1       2.511  -6.619   1.192  1.00  0.00           C  
HETATM   44  C34 UNL     1       2.398  -7.816   0.342  1.00  0.00           C  
HETATM   45  C35 UNL     1       2.497  -9.110   1.187  1.00  0.00           C  
HETATM   46  C36 UNL     1       2.372 -10.257   0.207  1.00  0.00           C  
HETATM   47  H1  UNL     1       3.993   4.202  -7.485  1.00  0.00           H  
HETATM   48  H2  UNL     1       5.215   4.340  -6.145  1.00  0.00           H  
HETATM   49  H3  UNL     1       3.669   5.198  -6.034  1.00  0.00           H  
HETATM   50  H4  UNL     1       4.263   2.394  -5.308  1.00  0.00           H  
HETATM   51  H5  UNL     1       2.728   2.547  -6.278  1.00  0.00           H  
HETATM   52  H6  UNL     1       3.368   4.310  -3.989  1.00  0.00           H  
HETATM   53  H7  UNL     1       1.920   4.315  -4.990  1.00  0.00           H  
HETATM   54  H8  UNL     1       1.384   2.006  -4.531  1.00  0.00           H  
HETATM   55  H9  UNL     1       2.811   1.723  -3.554  1.00  0.00           H  
HETATM   56  H10 UNL     1       0.774   1.698  -2.311  1.00  0.00           H  
HETATM   57  H11 UNL     1       0.196   3.228  -2.940  1.00  0.00           H  
HETATM   58  H12 UNL     1       0.790   3.254  -0.543  1.00  0.00           H  
HETATM   59  H13 UNL     1       2.404   2.635  -0.823  1.00  0.00           H  
HETATM   60  H14 UNL     1       1.525   5.417  -1.911  1.00  0.00           H  
HETATM   61  H15 UNL     1       3.114   4.663  -1.906  1.00  0.00           H  
HETATM   62  H16 UNL     1       3.172   6.245  -0.219  1.00  0.00           H  
HETATM   63  H17 UNL     1       3.353   4.620   0.412  1.00  0.00           H  
HETATM   64  H18 UNL     1       2.180   6.088   1.918  1.00  0.00           H  
HETATM   65  H19 UNL     1       0.858   6.435   0.820  1.00  0.00           H  
HETATM   66  H20 UNL     1      -0.036   4.157   1.169  1.00  0.00           H  
HETATM   67  H21 UNL     1       0.291   5.093   2.636  1.00  0.00           H  
HETATM   68  H22 UNL     1       2.208   3.914   3.198  1.00  0.00           H  
HETATM   69  H23 UNL     1       2.400   3.045   1.676  1.00  0.00           H  
HETATM   70  H24 UNL     1       1.474   1.646   3.495  1.00  0.00           H  
HETATM   71  H25 UNL     1       0.131   1.852   2.256  1.00  0.00           H  
HETATM   72  H26 UNL     1       0.430   3.448   4.850  1.00  0.00           H  
HETATM   73  H27 UNL     1      -0.815   3.624   3.538  1.00  0.00           H  
HETATM   74  H28 UNL     1      -3.157   0.711   5.648  1.00  0.00           H  
HETATM   75  H29 UNL     1      -2.159  -0.528   4.838  1.00  0.00           H  
HETATM   76  H30 UNL     1      -4.565  -0.864   4.354  1.00  0.00           H  
HETATM   77  H31 UNL     1      -5.220   1.456   4.756  1.00  0.00           H  
HETATM   78  H32 UNL     1      -5.861   0.956   3.188  1.00  0.00           H  
HETATM   79  H33 UNL     1      -3.075   4.541   2.223  1.00  0.00           H  
HETATM   80  H34 UNL     1      -3.950   5.873   2.999  1.00  0.00           H  
HETATM   81  H35 UNL     1      -2.581   6.660   1.217  1.00  0.00           H  
HETATM   82  H36 UNL     1      -4.286   7.024   0.874  1.00  0.00           H  
HETATM   83  H37 UNL     1      -1.747   5.877  -1.659  1.00  0.00           H  
HETATM   84  H38 UNL     1      -1.690   4.344  -0.737  1.00  0.00           H  
HETATM   85  H39 UNL     1      -1.363   5.952   0.082  1.00  0.00           H  
HETATM   86  H40 UNL     1      -3.669   5.959  -2.329  1.00  0.00           H  
HETATM   87  H41 UNL     1      -3.725   7.449  -1.254  1.00  0.00           H  
HETATM   88  H42 UNL     1      -5.095   6.212  -1.277  1.00  0.00           H  
HETATM   89  H43 UNL     1      -5.116   4.300  -0.446  1.00  0.00           H  
HETATM   90  H44 UNL     1      -3.718   3.797  -1.402  1.00  0.00           H  
HETATM   91  H45 UNL     1      -3.592   3.598   0.347  1.00  0.00           H  
HETATM   92  H46 UNL     1      -3.776  -1.653   0.018  1.00  0.00           H  
HETATM   93  H47 UNL     1      -2.226  -2.218   0.864  1.00  0.00           H  
HETATM   94  H48 UNL     1      -4.866  -3.770   0.688  1.00  0.00           H  
HETATM   95  H49 UNL     1      -3.374  -4.307   1.521  1.00  0.00           H  
HETATM   96  H50 UNL     1      -3.741  -3.825  -1.511  1.00  0.00           H  
HETATM   97  H51 UNL     1      -3.589  -5.421  -0.731  1.00  0.00           H  
HETATM   98  H52 UNL     1      -1.428  -3.296  -0.663  1.00  0.00           H  
HETATM   99  H53 UNL     1      -1.384  -4.911   0.119  1.00  0.00           H  
HETATM  100  H54 UNL     1      -1.747  -6.002  -2.119  1.00  0.00           H  
HETATM  101  H55 UNL     1      -1.926  -4.446  -2.902  1.00  0.00           H  
HETATM  102  H56 UNL     1       0.421  -3.846  -2.706  1.00  0.00           H  
HETATM  103  H57 UNL     1       0.190  -5.409  -3.486  1.00  0.00           H  
HETATM  104  H58 UNL     1       0.966  -6.605  -1.593  1.00  0.00           H  
HETATM  105  H59 UNL     1       2.136  -5.494  -2.280  1.00  0.00           H  
HETATM  106  H60 UNL     1       0.613  -4.513   0.243  1.00  0.00           H  
HETATM  107  H61 UNL     1       1.892  -3.778  -0.719  1.00  0.00           H  
HETATM  108  H62 UNL     1       3.528  -5.304  -0.146  1.00  0.00           H  
HETATM  109  H63 UNL     1       2.839  -4.519   1.286  1.00  0.00           H  
HETATM  110  H64 UNL     1       3.372  -6.705   1.931  1.00  0.00           H  
HETATM  111  H65 UNL     1       1.623  -6.561   1.928  1.00  0.00           H  
HETATM  112  H66 UNL     1       3.136  -7.880  -0.433  1.00  0.00           H  
HETATM  113  H67 UNL     1       1.327  -7.878  -0.000  1.00  0.00           H  
HETATM  114  H68 UNL     1       1.685  -9.167   1.923  1.00  0.00           H  
HETATM  115  H69 UNL     1       3.486  -9.150   1.650  1.00  0.00           H  
HETATM  116  H70 UNL     1       2.964 -10.051  -0.729  1.00  0.00           H  
HETATM  117  H71 UNL     1       1.330 -10.415  -0.119  1.00  0.00           H  
HETATM  118  H72 UNL     1       2.818 -11.206   0.617  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9   62   63
CONECT    9   10   64   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   74   75
CONECT   18   19   31   76
CONECT   19   20   77   78
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   24   25
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   29   30
CONECT   28   83   84   85
CONECT   29   86   87   88
CONECT   30   89   90   91
CONECT   31   32
CONECT   32   33   33   34
CONECT   34   35   92   93
CONECT   35   36   94   95
CONECT   36   37   96   97
CONECT   37   38   98   99
CONECT   38   39  100  101
CONECT   39   40  102  103
CONECT   40   41  104  105
CONECT   41   42  106  107
CONECT   42   43  108  109
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46  114  115
CONECT   46  116  117  118
END

HMDB0244821
     RDKit          3D
Dimyristoylphosphatidylcholine, DL-
118117  0  0  0  0  0  0  0  0999 V2000
    4.1214    4.2334   -6.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828    3.0841   -5.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    3.6511   -4.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    2.5463   -3.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    2.7451   -2.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163    3.3263   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    4.7135   -1.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    5.3168    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5738    5.5905    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970    4.5274    1.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327    3.4391    2.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7892    2.3629    2.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    2.9252    4.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9393    1.8321    4.6630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404    1.3444    5.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0940    1.3710    4.0506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8253    0.3426    4.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0295   -0.0571    3.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    1.1389    3.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061    2.2325    3.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4405    3.5012    3.1203 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.3943    4.1711    4.4694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9642    2.8148    2.8702 O   0  0  0  0  0  1  0  0  0  0  0  0
   -5.0729    4.5497    1.8712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033    5.2470    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662    6.1811    0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    5.5609   -0.3233 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.9876    5.4271   -0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980    6.3915   -1.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197    4.2530   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -0.5210    2.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -1.8293    2.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616   -2.5728    2.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3431   -2.3128    0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7506   -3.7401    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3045   -4.3590   -0.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -4.3187   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -4.9278   -2.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -4.9116   -2.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -5.5095   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -4.8340   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -5.3288    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5112   -6.6194    1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -7.8165    0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -9.1095    1.1866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723  -10.2573    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    4.2024   -7.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2152    4.3405   -6.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    5.1978   -6.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2631    2.3941   -5.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283    2.5469   -6.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3685    4.3101   -3.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    4.3151   -4.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    2.0061   -4.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    1.7226   -3.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    1.6977   -2.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1964    3.2277   -2.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    3.2542   -0.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    2.6354   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5251    5.4172   -1.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    4.6630   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    6.2447   -0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    4.6198    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    6.0876    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    6.4345    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0362    4.1572    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2914    5.0933    2.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    3.9145    3.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999    3.0448    1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    1.6459    3.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    1.8518    2.2564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    3.4475    4.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    3.6242    3.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570    0.7109    5.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589   -0.5280    4.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651   -0.8635    4.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2202    1.4556    4.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8613    0.9564    3.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    4.5408    2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9503    5.8733    2.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    6.6604    1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863    7.0236    0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469    5.8767   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6901    4.3439   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634    5.9523    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6691    5.9586   -2.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7248    7.4488   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950    6.2123   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1160    4.2997   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183    3.7974   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921    3.5976    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763   -1.6529    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.2181    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8658   -3.7702    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -4.3068    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414   -3.8246   -1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5893   -5.4212   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -3.2958   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -4.9113    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7468   -6.0019   -2.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -4.4456   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -3.8456   -2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1896   -5.4091   -3.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9657   -6.6048   -1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362   -5.4942   -2.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -4.5126    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8922   -3.7783   -0.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278   -5.3040   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -4.5193    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720   -6.7045    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -6.5610    1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1357   -7.8799   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274   -7.8776   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853   -9.1673    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -9.1500    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643  -10.0506   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298  -10.4152   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182  -11.2062    0.6175 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  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
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 27 28  1  0
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 27 30  1  0
 18 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
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 36 37  1  0
 37 38  1  0
 38 39  1  0
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 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
 42109  1  0
 43110  1  0
 43111  1  0
 44112  1  0
 44113  1  0
 45114  1  0
 45115  1  0
 46116  1  0
 46117  1  0
 46118  1  0
M  CHG  2  23  -1  27   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(1)-(7-Myristoyl-4-oxido-10-oxo-3,5,9-trioxa-4-phosphatricosyl)trimethylammonium 4-oxide	ChEBI
2,3-Bis(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphate	ChEBI
[2-({[2,3-bis(tetradecanoyloxy)propyl] phosphonato}oxy)ethyl]trimethylazanium	ChEBI
Dimyristoyl-phosphatidylcholine	ChEBI
Dimyristoylphosphatidylcholine	ChEBI
DMPC	ChEBI
2,3-Bis(tetradecanoyloxy)propyl 2-(trimethylammonio)ethyl phosphoric acid	Generator
1,2 Ditetradecanoyl glycero 3 phosphocholine	HMDB
1,2-Ditetradecyl-glycero-3-phosphocholine	HMDB
1,2 Dimyristoyl glycero 3 phosphorylcholine	HMDB
1,2-Dimyristoyl-glycero-3-phosphorylcholine	HMDB
1,2 Ditetradecyl glycero 3 phosphocholine	HMDB
1,2-Ditetradecanoyl-glycero-3-phosphocholine	HMDB
Dimyristoyllecithin	HMDB
DMCP	HMDB
1,2-Dimyristoyl-sn-glycero-3-phosphatidylcholine	HMDB
1,2-Ditetradecanoyl-sn-glycero-3-phosphocholine	HMDB

Chemical Formula

C₃₆H₇₂NO₈P

Average Molecular Weight

677.945

Monoisotopic Molecular Weight

677.49955528

IUPAC Name

(2-{[2,3-bis(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

Cho

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3

InChI Key

CITHEXJVPOWHKC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphatidylcholine (CHEBI:241349 )

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	4.57	ALOGPS
logP	6.34	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	197.46 m³·mol⁻¹	ChemAxon
Polarizability	82.66 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]+	264.243	30932474
DeepCCS	[M-H]-	261.847	30932474
DeepCCS	[M-2H]-	294.729	30932474
DeepCCS	[M+Na]+	271.089	30932474
AllCCS	[M+H]+	278.5	32859911
AllCCS	[M+H-H2O]+	278.2	32859911
AllCCS	[M+NH4]+	278.7	32859911
AllCCS	[M+Na]+	278.7	32859911
AllCCS	[M-H]-	266.4	32859911
AllCCS	[M+Na-2H]-	269.8	32859911
AllCCS	[M+HCOO]-	273.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimyristoylphosphatidylcholine, DL-	CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	4402.3	Standard polar	33892256
Dimyristoylphosphatidylcholine, DL-	CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	3852.1	Standard non polar	33892256
Dimyristoylphosphatidylcholine, DL-	CCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	4337.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoylphosphatidylcholine, DL- 10V, Negative-QTOF	splash10-03di-0000000900-0d63162a541c907ab7d2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoylphosphatidylcholine, DL- 20V, Negative-QTOF	splash10-03di-0010000900-23092bab62b5e5d8d6ab	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoylphosphatidylcholine, DL- 40V, Negative-QTOF	splash10-03i0-0090000900-2416ad715fad2f9c398e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoylphosphatidylcholine, DL- 10V, Positive-QTOF	splash10-004i-0000009000-681b03d960506fdf755a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoylphosphatidylcholine, DL- 20V, Positive-QTOF	splash10-0059-0600009000-4b4757699f9015f39341	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoylphosphatidylcholine, DL- 40V, Positive-QTOF	splash10-001i-1900303000-8997e12bf49f01c92a71	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoylphosphatidylcholine, DL- 10V, Positive-QTOF	splash10-001i-0000009000-0079d97febb363510116	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoylphosphatidylcholine, DL- 20V, Positive-QTOF	splash10-001i-0000009000-5a3bec4fcf551986fbce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoylphosphatidylcholine, DL- 40V, Positive-QTOF	splash10-0ue9-0202494000-4f45e0e89d33d7129866	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoylphosphatidylcholine, DL- 10V, Positive-QTOF	splash10-0udi-0000000900-8fc0d9309c0f16fcac60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoylphosphatidylcholine, DL- 20V, Positive-QTOF	splash10-0udi-0000001900-36c1a93c28b6ca00d7e5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoylphosphatidylcholine, DL- 40V, Positive-QTOF	splash10-014k-0900491100-9f29dda8a7d806b45f15	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

DBSALT001574

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24408

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26197

PDB ID

Not Available

ChEBI ID

241349

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 Dimyristoylphosphatidylcholine, DL- (HMDB0244821)

MOL for HMDB0244821 (Dimyristoylphosphatidylcholine, DL-)

3D MOL for HMDB0244821 (Dimyristoylphosphatidylcholine, DL-)

3D SDF for HMDB0244821 (Dimyristoylphosphatidylcholine, DL-)

3D-SDF for HMDB0244821 (Dimyristoylphosphatidylcholine, DL-)

PDB for HMDB0244821 (Dimyristoylphosphatidylcholine, DL-)

3D PDB for HMDB0244821 (Dimyristoylphosphatidylcholine, DL-)

SMILES for HMDB0244821 (Dimyristoylphosphatidylcholine, DL-)

INCHI for HMDB0244821 (Dimyristoylphosphatidylcholine, DL-)

Structure for HMDB0244821 (Dimyristoylphosphatidylcholine, DL-)

3D Structure for HMDB0244821 (Dimyristoylphosphatidylcholine, DL-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra