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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (1) Show 1 protein XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:54:37 UTC

Update Date

2021-10-01 21:21:55 UTC

HMDB ID

HMDB0251546

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dimyristoyl phosphatidylglycerol

Description

[2,3-bis(tetradecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. Based on a literature review very few articles have been published on [2,3-bis(tetradecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Dimyristoyl phosphatidylglycerol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Dimyristoyl phosphatidylglycerol 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


  Mrv1652312081619472D          

 45 44  0  0  0  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.8671    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2171    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    5.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 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
M  END

HMDB0251546
     RDKit          3D
Dimyristoyl phosphatidylglycerol
112111  0  0  0  0  0  0  0  0999 V2000
   10.3017   -3.9347   -3.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9796   -4.7166   -2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4658   -4.0390   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001   -2.6978   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2092   -1.9247    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199   -2.5689    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5649   -2.9633    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897   -1.9554    2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -1.1924    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -0.2543    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833    0.5552    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    1.4898    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622    0.7830    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    1.7721    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    2.9628    1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    1.4002    1.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    2.1733    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    2.7870    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    3.8755    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    4.9017    1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    6.1148    0.2862 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2260    6.1257    0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    5.8694   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    7.5689    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    8.5555   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    9.8387    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    9.7091    0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   10.0976    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694    9.0512    2.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    1.7274    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    1.3437    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    1.9581    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    0.2489   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    0.0792   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078   -0.9927   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -2.3428   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138   -3.4389   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128   -3.5113   -1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9792   -3.8022   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4783   -3.8731    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1338   -4.9396   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5831   -5.1297   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5195   -4.0875   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4535   -2.7141   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6707   -1.8965   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499   -3.3091   -3.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604   -3.3676   -3.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4760   -4.6590   -4.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8598   -4.8253   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3754   -5.7458   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574   -3.8765   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3215   -4.6705   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909   -2.0885   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7016   -2.7295   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3753   -1.9528    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0052   -0.8739    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6313   -3.4328    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2731   -1.8299    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1500   -3.8022    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6125   -3.4756    3.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868   -1.1893    2.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -2.3928    2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454   -1.8317    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325   -0.5528    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -0.8369    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978    0.4599    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229   -0.1526   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173    1.1466   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    2.2232    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    2.0906   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.2283    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    0.1414    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    1.5804    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    3.0122    3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    3.1429    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    3.6223   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    4.4131   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    5.9860   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    8.3678   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    8.6304   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   10.6386   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    9.1304   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   11.0369    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   10.2039    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    9.0871    2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7034   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    0.4557   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    1.0530   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326   -0.0983    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696   -0.7921   -2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2984   -1.0016   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -2.5352    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -2.3137   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   -3.2268   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486   -4.3856   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0493   -4.3962   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983   -2.6253   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432   -4.7019    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5940   -2.9706    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5439   -4.1460    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8539   -2.8600    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5754   -5.9040   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9977   -4.6495   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8870   -6.1527   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7088   -5.3035    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5733   -4.4799   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5816   -4.0078   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4393   -2.5739    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6100   -2.1280   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5340   -1.8704   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6013   -2.3624   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5340   -0.8801   -0.5288 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
 26 28  1  0
 28 29  1  0
 18 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
 43 44  1  0
 44 45  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  0
 19 76  1  0
 19 77  1  0
 23 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 27 82  1  0
 28 83  1  0
 28 84  1  0
 29 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 41102  1  0
 41103  1  0
 42104  1  0
 42105  1  0
 43106  1  0
 43107  1  0
 44108  1  0
 44109  1  0
 45110  1  0
 45111  1  0
 45112  1  0
M  END


  Mrv1652312081619472D          

 45 44  0  0  0  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    7.9401    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.8671    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2171    7.9401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    7.1151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    5.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    5.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421    4.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    5.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    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  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 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
M  END
> <DATABASE_ID>
HMDB0251546

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)

> <INCHI_KEY>
BPHQZTVXXXJVHI-UHFFFAOYSA-N

> <FORMULA>
C34H67O10P

> <MOLECULAR_WEIGHT>
666.874

> <EXACT_MASS>
666.447185355

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
80.15848818895962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2,3-bis(tetradecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid

> <ALOGPS_LOGP>
6.79

> <JCHEM_LOGP>
9.158776859333333

> <ALOGPS_LOGS>
-6.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908404

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
148.82

> <JCHEM_REFRACTIVITY>
176.90489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C14:0 phosphatidylglycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251546
     RDKit          3D
Dimyristoyl phosphatidylglycerol
112111  0  0  0  0  0  0  0  0999 V2000
   10.3017   -3.9347   -3.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9796   -4.7166   -2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4658   -4.0390   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001   -2.6978   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2092   -1.9247    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199   -2.5689    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5649   -2.9633    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897   -1.9554    2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -1.1924    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -0.2543    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833    0.5552    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    1.4898    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622    0.7830    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    1.7721    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    2.9628    1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    1.4002    1.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    2.1733    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    2.7870    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    3.8755    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    4.9017    1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    6.1148    0.2862 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2260    6.1257    0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    5.8694   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    7.5689    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    8.5555   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    9.8387    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    9.7091    0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   10.0976    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694    9.0512    2.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    1.7274    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    1.3437    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    1.9581    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    0.2489   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    0.0792   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078   -0.9927   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -2.3428   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138   -3.4389   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128   -3.5113   -1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9792   -3.8022   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4783   -3.8731    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1338   -4.9396   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5831   -5.1297   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5195   -4.0875   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4535   -2.7141   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6707   -1.8965   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499   -3.3091   -3.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604   -3.3676   -3.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4760   -4.6590   -4.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8598   -4.8253   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3754   -5.7458   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574   -3.8765   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3215   -4.6705   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909   -2.0885   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7016   -2.7295   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3753   -1.9528    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0052   -0.8739    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6313   -3.4328    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2731   -1.8299    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1500   -3.8022    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6125   -3.4756    3.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868   -1.1893    2.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -2.3928    2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454   -1.8317    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325   -0.5528    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -0.8369    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978    0.4599    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229   -0.1526   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173    1.1466   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    2.2232    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    2.0906   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.2283    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    0.1414    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    1.5804    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    3.0122    3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    3.1429    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    3.6223   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    4.4131   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    5.9860   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    8.3678   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    8.6304   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   10.6386   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    9.1304   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   11.0369    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   10.2039    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    9.0871    2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7034   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    0.4557   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    1.0530   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326   -0.0983    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696   -0.7921   -2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2984   -1.0016   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -2.5352    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -2.3137   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   -3.2268   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486   -4.3856   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0493   -4.3962   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983   -2.6253   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432   -4.7019    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5940   -2.9706    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5439   -4.1460    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8539   -2.8600    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5754   -5.9040   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9977   -4.6495   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8870   -6.1527   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7088   -5.3035    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5733   -4.4799   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5816   -4.0078   -2.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4393   -2.5739    0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6100   -2.1280   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5340   -1.8704   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6013   -2.3624   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5340   -0.8801   -0.5288 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
 26 28  1  0
 28 29  1  0
 18 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
 43 44  1  0
 44 45  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  4 54  1  0
  5 55  1  0
  5 56  1  0
  6 57  1  0
  6 58  1  0
  7 59  1  0
  7 60  1  0
  8 61  1  0
  8 62  1  0
  9 63  1  0
  9 64  1  0
 10 65  1  0
 10 66  1  0
 11 67  1  0
 11 68  1  0
 12 69  1  0
 12 70  1  0
 13 71  1  0
 13 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  0
 19 76  1  0
 19 77  1  0
 23 78  1  0
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 25 80  1  0
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 28 83  1  0
 28 84  1  0
 29 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 35 90  1  0
 35 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 39 98  1  0
 39 99  1  0
 40100  1  0
 40101  1  0
 41102  1  0
 41103  1  0
 42104  1  0
 42105  1  0
 43106  1  0
 43107  1  0
 44108  1  0
 44109  1  0
 45110  1  0
 45111  1  0
 45112  1  0
M  END

HEADER    PROTEIN                                 08-DEC-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-DEC-16         0                                  
HETATM    1  C   UNK     0      29.673  18.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.010  19.442   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      47.010  20.982   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      48.344  18.672   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      51.012  17.132   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      52.345  16.362   0.000  0.00  0.00           O+0
HETATM   21  P   UNK     0      52.345  14.822   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      53.885  14.822   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      50.805  14.822   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      52.345  13.282   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      51.012  12.512   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      51.012  10.972   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      52.345  10.202   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      52.345   8.662   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      49.678  10.202   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      52.345  19.442   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      53.679  17.132   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      55.013  19.442   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      71.017  19.442   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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   30                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26                                                            
CONECT   30   18   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                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

COMPND    HMDB0259439
HETATM    1  C1  UNL     1       0.921  -0.478  -2.654  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.195  -1.318  -3.900  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.425  -0.865  -4.602  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.482   0.523  -5.122  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.580   0.982  -6.169  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.143   1.080  -6.091  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.596   1.933  -5.152  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.410   3.398  -5.188  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.872   3.992  -4.812  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.239   3.769  -3.341  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.589   4.366  -3.147  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.249   4.232  -1.829  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.650   4.769  -0.611  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.413   4.237  -0.075  1.00  0.00           C  
HETATM   15  O1  UNL     1       0.847   3.218  -0.500  1.00  0.00           O  
HETATM   16  O2  UNL     1       0.816   4.899   0.980  1.00  0.00           O  
HETATM   17  C15 UNL     1      -0.372   4.540   1.627  1.00  0.00           C  
HETATM   18  C16 UNL     1      -0.392   3.184   2.219  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.712   3.057   3.003  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.769   3.303   2.145  1.00  0.00           O  
HETATM   21  P1  UNL     1      -4.257   3.189   2.950  1.00  0.00           P  
HETATM   22  O4  UNL     1      -4.686   4.550   3.501  1.00  0.00           O  
HETATM   23  O5  UNL     1      -4.134   2.160   4.292  1.00  0.00           O  
HETATM   24  O6  UNL     1      -5.496   2.689   1.919  1.00  0.00           O  
HETATM   25  C18 UNL     1      -5.047   2.952   0.620  1.00  0.00           C  
HETATM   26  C19 UNL     1      -6.082   2.552  -0.407  1.00  0.00           C  
HETATM   27  O7  UNL     1      -6.350   1.189  -0.298  1.00  0.00           O  
HETATM   28  C20 UNL     1      -7.341   3.360  -0.195  1.00  0.00           C  
HETATM   29  O8  UNL     1      -8.286   2.993  -1.169  1.00  0.00           O  
HETATM   30  O9  UNL     1       0.654   2.925   3.145  1.00  0.00           O  
HETATM   31  C21 UNL     1       1.467   1.813   3.019  1.00  0.00           C  
HETATM   32  O10 UNL     1       1.197   1.058   2.027  1.00  0.00           O  
HETATM   33  C22 UNL     1       2.580   1.438   3.905  1.00  0.00           C  
HETATM   34  C23 UNL     1       3.200   0.122   3.485  1.00  0.00           C  
HETATM   35  C24 UNL     1       4.325  -0.211   4.414  1.00  0.00           C  
HETATM   36  C25 UNL     1       4.976  -1.537   4.042  1.00  0.00           C  
HETATM   37  C26 UNL     1       3.965  -2.664   4.111  1.00  0.00           C  
HETATM   38  C27 UNL     1       4.674  -3.941   3.721  1.00  0.00           C  
HETATM   39  C28 UNL     1       3.698  -5.105   3.785  1.00  0.00           C  
HETATM   40  C29 UNL     1       2.524  -4.926   2.874  1.00  0.00           C  
HETATM   41  C30 UNL     1       1.562  -6.080   2.931  1.00  0.00           C  
HETATM   42  C31 UNL     1       1.004  -6.282   4.312  1.00  0.00           C  
HETATM   43  C32 UNL     1       0.034  -7.442   4.353  1.00  0.00           C  
HETATM   44  C33 UNL     1      -1.149  -7.282   3.459  1.00  0.00           C  
HETATM   45  C34 UNL     1      -2.015  -8.516   3.617  1.00  0.00           C  
HETATM   46  H1  UNL     1       1.550   0.433  -2.623  1.00  0.00           H  
HETATM   47  H2  UNL     1      -0.145  -0.234  -2.532  1.00  0.00           H  
HETATM   48  H3  UNL     1       1.219  -1.041  -1.720  1.00  0.00           H  
HETATM   49  H4  UNL     1       0.296  -1.443  -4.503  1.00  0.00           H  
HETATM   50  H5  UNL     1       1.429  -2.357  -3.496  1.00  0.00           H  
HETATM   51  H6  UNL     1       2.731  -1.619  -5.388  1.00  0.00           H  
HETATM   52  H7  UNL     1       3.253  -0.928  -3.809  1.00  0.00           H  
HETATM   53  H8  UNL     1       3.553   0.700  -5.552  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.539   1.194  -4.222  1.00  0.00           H  
HETATM   55  H10 UNL     1       2.068   1.869  -6.702  1.00  0.00           H  
HETATM   56  H11 UNL     1       1.751   0.191  -7.039  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.197   1.353  -7.190  1.00  0.00           H  
HETATM   58  H13 UNL     1      -0.318   0.038  -6.047  1.00  0.00           H  
HETATM   59  H14 UNL     1      -1.703   1.763  -5.381  1.00  0.00           H  
HETATM   60  H15 UNL     1      -0.504   1.497  -4.129  1.00  0.00           H  
HETATM   61  H16 UNL     1      -0.611   3.711  -6.266  1.00  0.00           H  
HETATM   62  H17 UNL     1      -1.266   3.919  -4.648  1.00  0.00           H  
HETATM   63  H18 UNL     1       1.727   3.740  -5.432  1.00  0.00           H  
HETATM   64  H19 UNL     1       0.758   5.118  -4.888  1.00  0.00           H  
HETATM   65  H20 UNL     1       0.538   4.403  -2.721  1.00  0.00           H  
HETATM   66  H21 UNL     1       1.231   2.723  -3.139  1.00  0.00           H  
HETATM   67  H22 UNL     1       2.561   5.495  -3.356  1.00  0.00           H  
HETATM   68  H23 UNL     1       3.270   4.010  -3.984  1.00  0.00           H  
HETATM   69  H24 UNL     1       3.562   3.151  -1.637  1.00  0.00           H  
HETATM   70  H25 UNL     1       4.267   4.755  -1.944  1.00  0.00           H  
HETATM   71  H26 UNL     1       3.458   4.657   0.205  1.00  0.00           H  
HETATM   72  H27 UNL     1       2.594   5.914  -0.682  1.00  0.00           H  
HETATM   73  H28 UNL     1      -1.158   4.535   0.811  1.00  0.00           H  
HETATM   74  H29 UNL     1      -0.728   5.339   2.324  1.00  0.00           H  
HETATM   75  H30 UNL     1      -0.418   2.412   1.445  1.00  0.00           H  
HETATM   76  H31 UNL     1      -1.781   2.041   3.455  1.00  0.00           H  
HETATM   77  H32 UNL     1      -1.744   3.819   3.811  1.00  0.00           H  
HETATM   78  H33 UNL     1      -3.711   1.310   4.082  1.00  0.00           H  
HETATM   79  H34 UNL     1      -4.164   2.287   0.474  1.00  0.00           H  
HETATM   80  H35 UNL     1      -4.723   3.992   0.491  1.00  0.00           H  
HETATM   81  H36 UNL     1      -5.635   2.755  -1.398  1.00  0.00           H  
HETATM   82  H37 UNL     1      -6.171   0.695  -1.132  1.00  0.00           H  
HETATM   83  H38 UNL     1      -7.730   3.195   0.829  1.00  0.00           H  
HETATM   84  H39 UNL     1      -7.083   4.418  -0.316  1.00  0.00           H  
HETATM   85  H40 UNL     1      -7.838   2.604  -1.962  1.00  0.00           H  
HETATM   86  H41 UNL     1       2.207   1.318   4.935  1.00  0.00           H  
HETATM   87  H42 UNL     1       3.402   2.188   3.950  1.00  0.00           H  
HETATM   88  H43 UNL     1       3.476   0.105   2.431  1.00  0.00           H  
HETATM   89  H44 UNL     1       2.395  -0.642   3.620  1.00  0.00           H  
HETATM   90  H45 UNL     1       3.983  -0.299   5.449  1.00  0.00           H  
HETATM   91  H46 UNL     1       5.133   0.553   4.378  1.00  0.00           H  
HETATM   92  H47 UNL     1       5.796  -1.733   4.745  1.00  0.00           H  
HETATM   93  H48 UNL     1       5.378  -1.479   3.027  1.00  0.00           H  
HETATM   94  H49 UNL     1       3.479  -2.725   5.088  1.00  0.00           H  
HETATM   95  H50 UNL     1       3.232  -2.462   3.277  1.00  0.00           H  
HETATM   96  H51 UNL     1       5.015  -3.834   2.673  1.00  0.00           H  
HETATM   97  H52 UNL     1       5.530  -4.169   4.362  1.00  0.00           H  
HETATM   98  H53 UNL     1       3.409  -5.311   4.822  1.00  0.00           H  
HETATM   99  H54 UNL     1       4.271  -5.995   3.406  1.00  0.00           H  
HETATM  100  H55 UNL     1       1.932  -4.004   3.104  1.00  0.00           H  
HETATM  101  H56 UNL     1       2.851  -4.830   1.817  1.00  0.00           H  
HETATM  102  H57 UNL     1       0.679  -5.812   2.279  1.00  0.00           H  
HETATM  103  H58 UNL     1       2.021  -7.013   2.566  1.00  0.00           H  
HETATM  104  H59 UNL     1       0.428  -5.365   4.628  1.00  0.00           H  
HETATM  105  H60 UNL     1       1.806  -6.510   5.063  1.00  0.00           H  
HETATM  106  H61 UNL     1      -0.349  -7.535   5.401  1.00  0.00           H  
HETATM  107  H62 UNL     1       0.550  -8.381   4.054  1.00  0.00           H  
HETATM  108  H63 UNL     1      -0.879  -7.196   2.373  1.00  0.00           H  
HETATM  109  H64 UNL     1      -1.749  -6.395   3.740  1.00  0.00           H  
HETATM  110  H65 UNL     1      -1.956  -9.157   2.721  1.00  0.00           H  
HETATM  111  H66 UNL     1      -3.083  -8.229   3.775  1.00  0.00           H  
HETATM  112  H67 UNL     1      -1.704  -9.104   4.527  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4   51   52
CONECT    4    5   53   54
CONECT    5    6   55   56
CONECT    6    7   57   58
CONECT    7    8   59   60
CONECT    8    9   61   62
CONECT    9   10   63   64
CONECT   10   11   65   66
CONECT   11   12   67   68
CONECT   12   13   69   70
CONECT   13   14   71   72
CONECT   14   15   15   16
CONECT   16   17
CONECT   17   18   73   74
CONECT   18   19   30   75
CONECT   19   20   76   77
CONECT   20   21
CONECT   21   22   22   23   24
CONECT   23   78
CONECT   24   25
CONECT   25   26   79   80
CONECT   26   27   28   81
CONECT   27   82
CONECT   28   29   83   84
CONECT   29   85
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   86   87
CONECT   34   35   88   89
CONECT   35   36   90   91
CONECT   36   37   92   93
CONECT   37   38   94   95
CONECT   38   39   96   97
CONECT   39   40   98   99
CONECT   40   41  100  101
CONECT   41   42  102  103
CONECT   42   43  104  105
CONECT   43   44  106  107
CONECT   44   45  108  109
CONECT   45  110  111  112
END

HMDB0251546
     RDKit          3D
Dimyristoyl phosphatidylglycerol
112111  0  0  0  0  0  0  0  0999 V2000
   10.3017   -3.9347   -3.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9796   -4.7166   -2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4658   -4.0390   -0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8001   -2.6978   -0.8422 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2092   -1.9247    0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199   -2.5689    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5649   -2.9633    2.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4897   -1.9554    2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -1.1924    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -0.2543    1.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4833    0.5552    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    1.4898    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622    0.7830    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0712    1.7721    1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    2.9628    1.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991    1.4002    1.9728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1716    2.1733    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335    2.7870    1.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3517    3.8755    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    4.9017    1.2741 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405    6.1148    0.2862 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2260    6.1257    0.4601 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743    5.8694   -1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204    7.5689    0.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971    8.5555   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615    9.8387    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6283    9.7091    0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   10.0976    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694    9.0512    2.6378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3864    1.7274    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939    1.3437    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    1.9581    0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    0.2489   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6019    0.0792   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2078   -0.9927   -1.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5851   -2.3428   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2138   -3.4389   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7128   -3.5113   -1.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9792   -3.8022   -0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4783   -3.8731    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1338   -4.9396   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5831   -5.1297   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5195   -4.0875   -0.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4535   -2.7141   -0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6707   -1.8965   -0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4499   -3.3091   -3.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604   -3.3676   -3.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4760   -4.6590   -4.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8598   -4.8253   -2.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3754   -5.7458   -2.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574   -3.8765   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3215   -4.6705   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1909   -2.0885   -1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7016   -2.7295   -0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3753   -1.9528    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0052   -0.8739    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6313   -3.4328    1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2731   -1.8299    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1500   -3.8022    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6125   -3.4756    3.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7868   -1.1893    2.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -2.3928    2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6454   -1.8317    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325   -0.5528    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -0.8369    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2978    0.4599    2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229   -0.1526   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173    1.1466   -0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650    2.2232    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0980    2.0906   -0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589    0.2283    2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427    0.1414    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    1.5804    3.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1370    3.0122    3.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    3.1429    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    3.6223   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    4.4131   -0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6042    5.9860   -1.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    8.3678   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869    8.6304   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   10.6386   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859    9.1304   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   11.0369    2.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665   10.2039    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0302    9.0871    2.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7034   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    0.4557   -1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    1.0530   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8326   -0.0983    0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0696   -0.7921   -2.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2984   -1.0016   -1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6421   -2.5352    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -2.3137   -1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   -3.2268   -2.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7486   -4.3856   -1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0493   -4.3962   -2.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1983   -2.6253   -2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4432   -4.7019    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5940   -2.9706    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5439   -4.1460    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8539   -2.8600    0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5754   -5.9040   -0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9977   -4.6495   -1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5733   -4.4799   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.5340   -1.8704   -2.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6013   -2.3624   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5340   -0.8801   -0.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 45112  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[2,3-Bis(tetradecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinate	Generator
1,2-Dimyristoyl-sn-glycero-3-(phospho-rac-(1-glycerol))	MeSH
1,2-Dimyristoyl-sn-glycerol-3-phosphoglycerol	MeSH
DMPG	MeSH
Dimyristoyl phosphatidylglycerol	MeSH
Dimyristoylphosphatidylglycerol	MeSH

Chemical Formula

C₃₄H₆₇O₁₀P

Average Molecular Weight

666.874

Monoisotopic Molecular Weight

666.447185355

IUPAC Name

[2,3-bis(tetradecanoyloxy)propoxy](2,3-dihydroxypropoxy)phosphinic acid

Traditional Name

C14:0 phosphatidylglycerol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCC(O)CO)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C34H67O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-33(37)41-29-32(30-43-45(39,40)42-28-31(36)27-35)44-34(38)26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,35-36H,3-30H2,1-2H3,(H,39,40)

InChI Key

BPHQZTVXXXJVHI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylglycerols. These are glycerophosphoglycerols in which two fatty acids are bonded to the 1-glycerol moiety through ester linkages. As is the case with diacylglycerols, phosphatidylglycerols can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoglycerols

Direct Parent

Phosphatidylglycerols

Alternative Parents

Substituents

1,2-diacylglycerophosphoglycerol
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
1,2-diol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

phosphatidylglycerol (CHEBI:60723 )

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	6.79	ALOGPS
logP	9.16	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.82 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	176.9 m³·mol⁻¹	ChemAxon
Polarizability	80.16 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]+	262.528	30932474
DeepCCS	[M-H]-	260.17	30932474
DeepCCS	[M-2H]-	294.165	30932474
DeepCCS	[M+Na]+	270.332	30932474
AllCCS	[M+H]+	268.8	32859911
AllCCS	[M+H-H2O]+	268.4	32859911
AllCCS	[M+NH4]+	269.0	32859911
AllCCS	[M+Na]+	269.1	32859911
AllCCS	[M-H]-	257.2	32859911
AllCCS	[M+Na-2H]-	261.4	32859911
AllCCS	[M+HCOO]-	266.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dimyristoyl phosphatidylglycerol,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4582.9	Semi standard non polar	33892256
Dimyristoyl phosphatidylglycerol,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4127.0	Standard non polar	33892256
Dimyristoyl phosphatidylglycerol,1TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	6228.5	Standard polar	33892256
Dimyristoyl phosphatidylglycerol,1TMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4582.8	Semi standard non polar	33892256
Dimyristoyl phosphatidylglycerol,1TMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4137.1	Standard non polar	33892256
Dimyristoyl phosphatidylglycerol,1TMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	6200.6	Standard polar	33892256
Dimyristoyl phosphatidylglycerol,1TMS,isomer #3	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4612.1	Semi standard non polar	33892256
Dimyristoyl phosphatidylglycerol,1TMS,isomer #3	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4120.1	Standard non polar	33892256
Dimyristoyl phosphatidylglycerol,1TMS,isomer #3	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	5676.1	Standard polar	33892256
Dimyristoyl phosphatidylglycerol,2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4569.2	Semi standard non polar	33892256
Dimyristoyl phosphatidylglycerol,2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4099.4	Standard non polar	33892256
Dimyristoyl phosphatidylglycerol,2TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	5841.1	Standard polar	33892256
Dimyristoyl phosphatidylglycerol,2TMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4558.2	Semi standard non polar	33892256
Dimyristoyl phosphatidylglycerol,2TMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4131.6	Standard non polar	33892256
Dimyristoyl phosphatidylglycerol,2TMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	5310.1	Standard polar	33892256
Dimyristoyl phosphatidylglycerol,2TMS,isomer #3	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4543.9	Semi standard non polar	33892256
Dimyristoyl phosphatidylglycerol,2TMS,isomer #3	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4127.4	Standard non polar	33892256
Dimyristoyl phosphatidylglycerol,2TMS,isomer #3	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	5282.3	Standard polar	33892256
Dimyristoyl phosphatidylglycerol,3TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4561.1	Semi standard non polar	33892256
Dimyristoyl phosphatidylglycerol,3TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4087.7	Standard non polar	33892256
Dimyristoyl phosphatidylglycerol,3TMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4994.7	Standard polar	33892256
Dimyristoyl phosphatidylglycerol,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4864.1	Semi standard non polar	33892256
Dimyristoyl phosphatidylglycerol,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4221.9	Standard non polar	33892256
Dimyristoyl phosphatidylglycerol,1TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	6152.2	Standard polar	33892256
Dimyristoyl phosphatidylglycerol,1TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4859.2	Semi standard non polar	33892256
Dimyristoyl phosphatidylglycerol,1TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4250.0	Standard non polar	33892256
Dimyristoyl phosphatidylglycerol,1TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	6134.9	Standard polar	33892256
Dimyristoyl phosphatidylglycerol,1TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4873.4	Semi standard non polar	33892256
Dimyristoyl phosphatidylglycerol,1TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4217.0	Standard non polar	33892256
Dimyristoyl phosphatidylglycerol,1TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	5678.5	Standard polar	33892256
Dimyristoyl phosphatidylglycerol,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	5072.0	Semi standard non polar	33892256
Dimyristoyl phosphatidylglycerol,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4346.5	Standard non polar	33892256
Dimyristoyl phosphatidylglycerol,2TBDMS,isomer #1	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	5712.2	Standard polar	33892256
Dimyristoyl phosphatidylglycerol,2TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	5054.4	Semi standard non polar	33892256
Dimyristoyl phosphatidylglycerol,2TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4349.7	Standard non polar	33892256
Dimyristoyl phosphatidylglycerol,2TBDMS,isomer #2	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(CO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	5329.6	Standard polar	33892256
Dimyristoyl phosphatidylglycerol,2TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	5054.2	Semi standard non polar	33892256
Dimyristoyl phosphatidylglycerol,2TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4347.7	Standard non polar	33892256
Dimyristoyl phosphatidylglycerol,2TBDMS,isomer #3	CCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCC(O)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	5315.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoyl phosphatidylglycerol 10V, Negative-QTOF	splash10-014i-0000009000-1fe65c7d5c81be06f13a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoyl phosphatidylglycerol 20V, Negative-QTOF	splash10-0190-0191309000-7584c4bc85d57d22bfee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimyristoyl phosphatidylglycerol 40V, Negative-QTOF	splash10-0190-0391309000-d0abbb53b49cd68975aa	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

DBSALT001575

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

96926

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 ]

Enzymes

Enzyme Details

1. Gamma conglutin 1

General function:: Not Available
Specific function:: Sulfur-rich seed storage protein that remains undegraded at germination (PubMed:11406286). The uncleaved form exhibits some inhibitory activity against GH11 xylanase from T.longibrachiatum, more at pH 7 than at pH 5.3, but not against GH12 xyloglucan-specific endoglucanase (XEG) from A.aculeatus (PubMed:26741537). Binds to model phospholipid membranes containing dimyristoyl phosphatidylglycerol (DMPG), dioleoyl phosphatidic acid (DOPA) or mixture of dimyristoyl phosphatidylcholine and dimyristoyl phosphatidylglycerol (DMPC:DMPG), or mixture of dioleoyl phosphatidic acid and dioleoyl phosphatidylcholine (DOPC:DOPA) (PubMed:30312772).
Gene Name:: CGAMMA
Uniprot ID:: Q9FSH9
Molecular weight:: 49218.585

Showing metabocard for Dimyristoyl phosphatidylglycerol (HMDB0251546)

MOL for HMDB0251546 (Dimyristoyl phosphatidylglycerol)

3D MOL for HMDB0251546 (Dimyristoyl phosphatidylglycerol)

3D SDF for HMDB0251546 (Dimyristoyl phosphatidylglycerol)

3D-SDF for HMDB0251546 (Dimyristoyl phosphatidylglycerol)

PDB for HMDB0251546 (Dimyristoyl phosphatidylglycerol)

3D PDB for HMDB0251546 (Dimyristoyl phosphatidylglycerol)

SMILES for HMDB0251546 (Dimyristoyl phosphatidylglycerol)

INCHI for HMDB0251546 (Dimyristoyl phosphatidylglycerol)

Structure for HMDB0251546 (Dimyristoyl phosphatidylglycerol)

3D Structure for HMDB0251546 (Dimyristoyl phosphatidylglycerol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra

Enzymes