Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:59:34 UTC

Update Date

2021-09-26 22:56:23 UTC

HMDB ID

HMDB0246972

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine

Description

1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine, also known as DHPE or dipalmitoyl cephalin, belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages. Based on a literature review very few articles have been published on 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-dipalmitoyl-rac-glycero-3-phosphoethanolamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine 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


  Mrv1652309112101592D          

 47 46  0  0  0  0            999 V2000
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    9.3690    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.7710    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1210    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    8.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171    6.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0246972
     RDKit          3D
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine
121120  0  0  0  0  0  0  0  0999 V2000
   15.4276    2.9684    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800    1.7048    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3973    1.9606   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0255    2.4066   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3806    1.3470    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9776    1.7299    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0978    1.9720   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7048    2.3466    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0368    1.3035    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733   -0.0184    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528    0.2324   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725   -0.9482   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138   -2.0432   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862   -1.5541   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -1.0404   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.5487   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.6626    0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    0.0055   -1.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    0.4773   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -0.5014   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337   -1.5938   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -2.5058   -0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -3.6489    0.6281 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9641   -3.5716    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -3.3542    1.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -5.1858   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   -5.9221    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -7.3092   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -8.0409    0.6537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    0.2254   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193    0.3239   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.2202   -2.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    1.0715   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459    1.5080    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    2.2715    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    1.5990    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424    0.3362    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9839   -0.3455    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4386   -0.7089    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7777   -1.4023    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8593   -0.5607    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0034    0.7188    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1170    1.5296    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3439    2.8377    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7218    2.7262   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0039    1.9481   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3255    1.8749   -2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2931    3.8552    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3996    2.9773    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6030    2.9928    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336    0.8700    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3240    1.4868    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8762    2.7059   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2978    0.9998   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    2.6201   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1638    3.3489    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9933    1.1125    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2618    0.4025   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0509    2.6900    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6113    0.9121    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    1.1827   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4774    2.9062   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    2.7080   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485    3.2434    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222    1.6742    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189    1.0968    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020   -0.6763    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8687   -0.4111    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6445    0.9556   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321    0.8005   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130   -0.6262   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714   -1.4009   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151   -2.8892   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143   -2.3799   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -2.3952    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -0.7499    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075   -1.9229   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -0.3170   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.1878   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.1952   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -0.8873   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   -1.1215    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -2.1996   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -3.2486    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -5.3708    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -5.9598    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -7.8414    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -7.2907   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -7.7411    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -7.9428    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    1.8826   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763    0.3490   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    2.1377    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    0.6517    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    2.6043    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3969    3.2136    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0684    1.5223    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029    2.3141    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160   -0.4296    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4057    0.6183    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6838    0.3303    2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221   -1.2711    2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6813   -1.3719    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5220    0.1733   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0389   -1.5563   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7742   -2.3854    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6019   -0.2965    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8287   -1.0877    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1706    0.4819   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0835    1.3628    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0657    0.9418    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8299    1.7407    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1963    3.3437    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4336    3.4499    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8878    3.7582   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8665    2.3224   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9475    0.9256   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7821    2.4836   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0348    2.7980   -3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4278    1.7464   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8695    0.9558   -3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 21 82  1  0
 21 83  1  0
 25 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 46117  1  0
 46118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
M  END


  Mrv1652309112101592D          

 47 46  0  0  0  0            999 V2000
   18.3711   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0855   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5145   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2289   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9434   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6579   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3724   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0868   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8013   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5158   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2302   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9447   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6592   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3737   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0881   12.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8026   11.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315   10.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   10.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    9.3690    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   32.7710    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.1210    9.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460    8.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    8.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2315    7.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5171    6.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.9460   11.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6605   10.6065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3749   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0894   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8039   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5184   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2328   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9473   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6618   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3762   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0907   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8052   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5197   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2341   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.9486   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6631   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3775   11.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 20 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246972

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)

> <INCHI_KEY>
SLKDGVPOSSLUAI-UHFFFAOYSA-N

> <FORMULA>
C37H74NO8P

> <MOLECULAR_WEIGHT>
691.972

> <EXACT_MASS>
691.515205345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.7133336312133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.08

> <JCHEM_LOGP>
10.450915359136756

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
191.00390000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.45e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2,3-bis(hexadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246972
     RDKit          3D
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine
121120  0  0  0  0  0  0  0  0999 V2000
   15.4276    2.9684    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800    1.7048    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3973    1.9606   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0255    2.4066   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3806    1.3470    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9776    1.7299    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0978    1.9720   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7048    2.3466    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0368    1.3035    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733   -0.0184    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528    0.2324   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725   -0.9482   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138   -2.0432   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862   -1.5541   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -1.0404   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.5487   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.6626    0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    0.0055   -1.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    0.4773   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -0.5014   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337   -1.5938   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -2.5058   -0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -3.6489    0.6281 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9641   -3.5716    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -3.3542    1.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -5.1858   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   -5.9221    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -7.3092   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -8.0409    0.6537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    0.2254   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193    0.3239   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.2202   -2.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    1.0715   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459    1.5080    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    2.2715    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    1.5990    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424    0.3362    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9839   -0.3455    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4386   -0.7089    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7777   -1.4023    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8593   -0.5607    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0034    0.7188    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1170    1.5296    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3439    2.8377    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7218    2.7262   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0039    1.9481   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3255    1.8749   -2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2931    3.8552    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3996    2.9773    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6030    2.9928    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336    0.8700    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3240    1.4868    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8762    2.7059   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2978    0.9998   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    2.6201   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1638    3.3489    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9933    1.1125    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2618    0.4025   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0509    2.6900    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6113    0.9121    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    1.1827   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4774    2.9062   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    2.7080   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485    3.2434    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222    1.6742    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189    1.0968    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020   -0.6763    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8687   -0.4111    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6445    0.9556   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321    0.8005   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130   -0.6262   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714   -1.4009   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151   -2.8892   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143   -2.3799   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -2.3952    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -0.7499    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075   -1.9229   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -0.3170   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.1878   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.1952   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -0.8873   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   -1.1215    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -2.1996   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -3.2486    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -5.3708    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -5.9598    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -7.8414    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -7.2907   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -7.7411    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -7.9428    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    1.8826   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763    0.3490   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    2.1377    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    0.6517    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    2.6043    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3969    3.2136    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0684    1.5223    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029    2.3141    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160   -0.4296    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4057    0.6183    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6838    0.3303    2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221   -1.2711    2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6813   -1.3719    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5220    0.1733   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0389   -1.5563   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7742   -2.3854    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6019   -0.2965    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8287   -1.0877    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1706    0.4819   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0835    1.3628    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0657    0.9418    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8299    1.7407    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1963    3.3437    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4336    3.4499    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8878    3.7582   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8665    2.3224   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9475    0.9256   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7821    2.4836   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0348    2.7980   -3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4278    1.7464   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8695    0.9558   -3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 21 82  1  0
 21 83  1  0
 25 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 46117  1  0
 46118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      34.293  21.339   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      35.626  22.109   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.960  21.339   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      38.294  22.109   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      39.627  21.339   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      40.961  22.109   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      42.295  21.339   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.628  22.109   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      44.962  21.339   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      46.296  22.109   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      47.629  21.339   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      48.963  22.109   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.297  21.339   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      51.630  22.109   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      52.964  21.339   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      54.298  22.109   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      54.298  23.649   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      55.632  21.339   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      56.965  22.109   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      58.299  21.339   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      58.299  19.799   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      59.633  19.029   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      59.633  17.489   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      61.173  17.489   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      58.093  17.489   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      59.633  15.949   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      58.299  15.179   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      58.299  13.639   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      56.965  12.869   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0      59.633  22.109   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      60.966  21.339   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      60.966  19.799   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      62.300  22.109   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      63.634  21.339   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      64.967  22.109   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      66.301  21.339   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      67.635  22.109   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      68.968  21.339   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      70.302  22.109   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      71.636  21.339   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      72.969  22.109   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      74.303  21.339   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      75.637  22.109   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      76.970  21.339   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      78.304  22.109   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      79.638  21.339   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      80.971  22.109   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   30                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   20   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   92    0
END

COMPND    HMDB0246972
HETATM    1  C1  UNL     1      15.428   2.968   1.328  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.280   1.705   0.482  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.397   1.961  -0.703  1.00  0.00           C  
HETATM    4  C4  UNL     1      13.026   2.407  -0.282  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.381   1.347   0.548  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.978   1.730   1.009  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.098   1.972  -0.175  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.705   2.347   0.290  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.037   1.304   1.115  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.873  -0.018   0.365  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.053   0.232  -0.856  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.772  -0.948  -1.712  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.014  -2.043  -0.996  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.686  -1.554  -0.475  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.791  -1.040  -1.566  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.496  -0.549  -0.976  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.345  -0.663   0.254  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.511   0.005  -1.732  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.275   0.477  -1.387  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.825  -0.501  -1.190  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.534  -1.594  -0.246  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.424  -2.506  -0.621  1.00  0.00           O  
HETATM   23  P1  UNL     1       0.565  -3.649   0.628  1.00  0.00           P  
HETATM   24  O4  UNL     1       1.964  -3.572   1.247  1.00  0.00           O  
HETATM   25  O5  UNL     1      -0.544  -3.354   1.866  1.00  0.00           O  
HETATM   26  O6  UNL     1       0.411  -5.186  -0.011  1.00  0.00           O  
HETATM   27  C20 UNL     1      -0.601  -5.922   0.596  1.00  0.00           C  
HETATM   28  C21 UNL     1      -0.714  -7.309  -0.003  1.00  0.00           C  
HETATM   29  N1  UNL     1      -1.777  -8.041   0.654  1.00  0.00           N  
HETATM   30  O7  UNL     1      -1.979   0.225  -0.676  1.00  0.00           O  
HETATM   31  C22 UNL     1      -3.119   0.324  -1.406  1.00  0.00           C  
HETATM   32  O8  UNL     1      -3.183  -0.220  -2.537  1.00  0.00           O  
HETATM   33  C23 UNL     1      -4.336   1.071  -0.917  1.00  0.00           C  
HETATM   34  C24 UNL     1      -4.146   1.508   0.511  1.00  0.00           C  
HETATM   35  C25 UNL     1      -5.281   2.272   1.071  1.00  0.00           C  
HETATM   36  C26 UNL     1      -6.608   1.599   1.099  1.00  0.00           C  
HETATM   37  C27 UNL     1      -6.642   0.336   1.889  1.00  0.00           C  
HETATM   38  C28 UNL     1      -7.984  -0.345   1.940  1.00  0.00           C  
HETATM   39  C29 UNL     1      -8.439  -0.709   0.573  1.00  0.00           C  
HETATM   40  C30 UNL     1      -9.778  -1.402   0.558  1.00  0.00           C  
HETATM   41  C31 UNL     1     -10.859  -0.561   1.144  1.00  0.00           C  
HETATM   42  C32 UNL     1     -11.003   0.719   0.375  1.00  0.00           C  
HETATM   43  C33 UNL     1     -12.117   1.530   1.008  1.00  0.00           C  
HETATM   44  C34 UNL     1     -12.344   2.838   0.316  1.00  0.00           C  
HETATM   45  C35 UNL     1     -12.722   2.726  -1.127  1.00  0.00           C  
HETATM   46  C36 UNL     1     -14.004   1.948  -1.322  1.00  0.00           C  
HETATM   47  C37 UNL     1     -14.326   1.875  -2.801  1.00  0.00           C  
HETATM   48  H1  UNL     1      15.293   3.855   0.674  1.00  0.00           H  
HETATM   49  H2  UNL     1      16.400   2.977   1.856  1.00  0.00           H  
HETATM   50  H3  UNL     1      14.603   2.993   2.080  1.00  0.00           H  
HETATM   51  H4  UNL     1      14.934   0.870   1.094  1.00  0.00           H  
HETATM   52  H5  UNL     1      16.324   1.487   0.093  1.00  0.00           H  
HETATM   53  H6  UNL     1      14.876   2.706  -1.395  1.00  0.00           H  
HETATM   54  H7  UNL     1      14.298   1.000  -1.272  1.00  0.00           H  
HETATM   55  H8  UNL     1      12.405   2.620  -1.184  1.00  0.00           H  
HETATM   56  H9  UNL     1      13.164   3.349   0.305  1.00  0.00           H  
HETATM   57  H10 UNL     1      12.993   1.113   1.456  1.00  0.00           H  
HETATM   58  H11 UNL     1      12.262   0.402  -0.019  1.00  0.00           H  
HETATM   59  H12 UNL     1      11.051   2.690   1.575  1.00  0.00           H  
HETATM   60  H13 UNL     1      10.611   0.912   1.638  1.00  0.00           H  
HETATM   61  H14 UNL     1      10.123   1.183  -0.926  1.00  0.00           H  
HETATM   62  H15 UNL     1      10.477   2.906  -0.687  1.00  0.00           H  
HETATM   63  H16 UNL     1       8.115   2.708  -0.557  1.00  0.00           H  
HETATM   64  H17 UNL     1       8.849   3.243   0.957  1.00  0.00           H  
HETATM   65  H18 UNL     1       7.022   1.674   1.362  1.00  0.00           H  
HETATM   66  H19 UNL     1       8.619   1.097   2.014  1.00  0.00           H  
HETATM   67  H20 UNL     1       7.302  -0.676   1.071  1.00  0.00           H  
HETATM   68  H21 UNL     1       8.869  -0.411   0.178  1.00  0.00           H  
HETATM   69  H22 UNL     1       7.644   0.956  -1.492  1.00  0.00           H  
HETATM   70  H23 UNL     1       6.132   0.800  -0.593  1.00  0.00           H  
HETATM   71  H24 UNL     1       6.313  -0.626  -2.648  1.00  0.00           H  
HETATM   72  H25 UNL     1       7.771  -1.401  -1.985  1.00  0.00           H  
HETATM   73  H26 UNL     1       5.915  -2.889  -1.706  1.00  0.00           H  
HETATM   74  H27 UNL     1       6.614  -2.380  -0.150  1.00  0.00           H  
HETATM   75  H28 UNL     1       4.226  -2.395   0.081  1.00  0.00           H  
HETATM   76  H29 UNL     1       4.885  -0.750   0.253  1.00  0.00           H  
HETATM   77  H30 UNL     1       3.508  -1.923  -2.191  1.00  0.00           H  
HETATM   78  H31 UNL     1       4.263  -0.317  -2.226  1.00  0.00           H  
HETATM   79  H32 UNL     1      -0.051   1.188  -2.232  1.00  0.00           H  
HETATM   80  H33 UNL     1       0.337   1.195  -0.493  1.00  0.00           H  
HETATM   81  H34 UNL     1      -1.188  -0.887  -2.191  1.00  0.00           H  
HETATM   82  H35 UNL     1      -0.305  -1.121   0.750  1.00  0.00           H  
HETATM   83  H36 UNL     1      -1.492  -2.200  -0.147  1.00  0.00           H  
HETATM   84  H37 UNL     1      -0.101  -3.249   2.747  1.00  0.00           H  
HETATM   85  H38 UNL     1      -1.549  -5.371   0.407  1.00  0.00           H  
HETATM   86  H39 UNL     1      -0.463  -5.960   1.692  1.00  0.00           H  
HETATM   87  H40 UNL     1       0.246  -7.841   0.260  1.00  0.00           H  
HETATM   88  H41 UNL     1      -0.891  -7.291  -1.080  1.00  0.00           H  
HETATM   89  H42 UNL     1      -2.678  -7.741   0.208  1.00  0.00           H  
HETATM   90  H43 UNL     1      -1.781  -7.943   1.680  1.00  0.00           H  
HETATM   91  H44 UNL     1      -4.555   1.883  -1.602  1.00  0.00           H  
HETATM   92  H45 UNL     1      -5.176   0.349  -0.942  1.00  0.00           H  
HETATM   93  H46 UNL     1      -3.234   2.138   0.536  1.00  0.00           H  
HETATM   94  H47 UNL     1      -3.933   0.652   1.183  1.00  0.00           H  
HETATM   95  H48 UNL     1      -5.056   2.604   2.121  1.00  0.00           H  
HETATM   96  H49 UNL     1      -5.397   3.214   0.495  1.00  0.00           H  
HETATM   97  H50 UNL     1      -7.068   1.522   0.079  1.00  0.00           H  
HETATM   98  H51 UNL     1      -7.303   2.314   1.636  1.00  0.00           H  
HETATM   99  H52 UNL     1      -5.916  -0.430   1.530  1.00  0.00           H  
HETATM  100  H53 UNL     1      -6.406   0.618   2.955  1.00  0.00           H  
HETATM  101  H54 UNL     1      -8.684   0.330   2.474  1.00  0.00           H  
HETATM  102  H55 UNL     1      -7.822  -1.271   2.568  1.00  0.00           H  
HETATM  103  H56 UNL     1      -7.681  -1.372   0.108  1.00  0.00           H  
HETATM  104  H57 UNL     1      -8.522   0.173  -0.058  1.00  0.00           H  
HETATM  105  H58 UNL     1     -10.039  -1.556  -0.530  1.00  0.00           H  
HETATM  106  H59 UNL     1      -9.774  -2.385   1.063  1.00  0.00           H  
HETATM  107  H60 UNL     1     -10.602  -0.296   2.206  1.00  0.00           H  
HETATM  108  H61 UNL     1     -11.829  -1.088   1.093  1.00  0.00           H  
HETATM  109  H62 UNL     1     -11.171   0.482  -0.680  1.00  0.00           H  
HETATM  110  H63 UNL     1     -10.083   1.363   0.435  1.00  0.00           H  
HETATM  111  H64 UNL     1     -13.066   0.942   1.037  1.00  0.00           H  
HETATM  112  H65 UNL     1     -11.830   1.741   2.049  1.00  0.00           H  
HETATM  113  H66 UNL     1     -13.196   3.344   0.837  1.00  0.00           H  
HETATM  114  H67 UNL     1     -11.434   3.450   0.405  1.00  0.00           H  
HETATM  115  H68 UNL     1     -12.888   3.758  -1.501  1.00  0.00           H  
HETATM  116  H69 UNL     1     -11.866   2.322  -1.681  1.00  0.00           H  
HETATM  117  H70 UNL     1     -13.947   0.926  -0.937  1.00  0.00           H  
HETATM  118  H71 UNL     1     -14.782   2.484  -0.736  1.00  0.00           H  
HETATM  119  H72 UNL     1     -14.035   2.798  -3.325  1.00  0.00           H  
HETATM  120  H73 UNL     1     -15.428   1.746  -2.895  1.00  0.00           H  
HETATM  121  H74 UNL     1     -13.870   0.956  -3.236  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   79   80
CONECT   20   21   30   81
CONECT   21   22   82   83
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   84
CONECT   26   27
CONECT   27   28   85   86
CONECT   28   29   87   88
CONECT   29   89   90
CONECT   30   31
CONECT   31   32   32   33
CONECT   33   34   91   92
CONECT   34   35   93   94
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   38   99  100
CONECT   38   39  101  102
CONECT   39   40  103  104
CONECT   40   41  105  106
CONECT   41   42  107  108
CONECT   42   43  109  110
CONECT   43   44  111  112
CONECT   44   45  113  114
CONECT   45   46  115  116
CONECT   46   47  117  118
CONECT   47  119  120  121
END

HMDB0246972
     RDKit          3D
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine
121120  0  0  0  0  0  0  0  0999 V2000
   15.4276    2.9684    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2800    1.7048    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3973    1.9606   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0255    2.4066   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3806    1.3470    0.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9776    1.7299    1.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0978    1.9720   -0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7048    2.3466    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0368    1.3035    1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8733   -0.0184    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0528    0.2324   -0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725   -0.9482   -1.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138   -2.0432   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862   -1.5541   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908   -1.0404   -1.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.5487   -0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450   -0.6626    0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    0.0055   -1.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    0.4773   -1.3865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247   -0.5014   -1.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5337   -1.5938   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240   -2.5058   -0.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -3.6489    0.6281 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9641   -3.5716    1.2468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5435   -3.3542    1.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -5.1858   -0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6012   -5.9221    0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -7.3092   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -8.0409    0.6537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9786    0.2254   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193    0.3239   -1.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.2202   -2.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    1.0715   -0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1459    1.5080    0.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2814    2.2715    1.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    1.5990    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424    0.3362    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9839   -0.3455    1.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4386   -0.7089    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7777   -1.4023    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8593   -0.5607    1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0034    0.7188    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1170    1.5296    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3439    2.8377    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7218    2.7262   -1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0039    1.9481   -1.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3255    1.8749   -2.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2931    3.8552    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3996    2.9773    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6030    2.9928    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9336    0.8700    1.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3240    1.4868    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8762    2.7059   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2978    0.9998   -1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    2.6201   -1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1638    3.3489    0.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9933    1.1125    1.4559 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2618    0.4025   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0509    2.6900    1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6113    0.9121    1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    1.1827   -0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4774    2.9062   -0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    2.7080   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485    3.2434    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222    1.6742    1.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6189    1.0968    2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020   -0.6763    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8687   -0.4111    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6445    0.9556   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321    0.8005   -0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130   -0.6262   -2.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714   -1.4009   -1.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151   -2.8892   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143   -2.3799   -0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -2.3952    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854   -0.7499    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075   -1.9229   -2.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -0.3170   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0512    1.1878   -2.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368    1.1952   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1878   -0.8873   -2.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   -1.1215    0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920   -2.1996   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -3.2486    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485   -5.3708    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629   -5.9598    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -7.8414    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -7.2907   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781   -7.7411    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7807   -7.9428    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    1.8826   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763    0.3490   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    2.1377    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    0.6517    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    2.6043    2.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3969    3.2136    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0684    1.5223    0.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029    2.3141    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160   -0.4296    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4057    0.6183    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6838    0.3303    2.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8221   -1.2711    2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6813   -1.3719    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5220    0.1733   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0389   -1.5563   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7742   -2.3854    1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6019   -0.2965    2.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8287   -1.0877    1.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1706    0.4819   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0835    1.3628    0.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0657    0.9418    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8299    1.7407    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1963    3.3437    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4336    3.4499    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8878    3.7582   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8665    2.3224   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9475    0.9256   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7821    2.4836   -0.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0348    2.7980   -3.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4278    1.7464   -2.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8695    0.9558   -3.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 20 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 21 82  1  0
 21 83  1  0
 25 84  1  0
 27 85  1  0
 27 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 33 91  1  0
 33 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 39103  1  0
 39104  1  0
 40105  1  0
 40106  1  0
 41107  1  0
 41108  1  0
 42109  1  0
 42110  1  0
 43111  1  0
 43112  1  0
 44113  1  0
 44114  1  0
 45115  1  0
 45116  1  0
 46117  1  0
 46118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Dihexadecyl-sn-glycero-3-phosphoethanolamine	HMDB
1,2-Dipalmitoyl-3-phosphatidylethanolamine	HMDB
1,2-Dipalmitoyl-3-phosphatidylethanolamine, (+-)-isomer	HMDB
1,2-Dipalmitoyl-3-phosphatidylethanolamine, (R)-isomer	HMDB
1,2-Dipalmitoyl-3-phosphatidylethanolamine, ion(1-)	HMDB
1,2-Dipalmitoyl-rac-glycerophosphoethanolamine	HMDB
1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine	HMDB
DHPE	HMDB
Dipalmitoyl cephalin	HMDB
Dipalmitoyl phosphatidylethanolamine	HMDB
Phosphatidylethanolamine dipalmitoate	HMDB

Chemical Formula

C₃₇H₇₄NO₈P

Average Molecular Weight

691.972

Monoisotopic Molecular Weight

691.515205345

IUPAC Name

(2-aminoethoxy)[2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid

Traditional Name

2-aminoethoxy(2,3-bis(hexadecanoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)

InChI Key

SLKDGVPOSSLUAI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Phosphatidylethanolamines

Alternative Parents

Substituents

Diacylglycero-3-phosphoethanolamine
Phosphoethanolamine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Primary aliphatic amine
Organic nitrogen compound
Primary amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.08	ALOGPS
logP	10.45	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	1.87	ChemAxon
pKa (Strongest Basic)	10	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	134.38 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	191 m³·mol⁻¹	ChemAxon
Polarizability	85.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	265.56	30932474
DeepCCS	[M-H]-	263.202	30932474
DeepCCS	[M-2H]-	296.479	30932474
DeepCCS	[M+Na]+	271.709	30932474
AllCCS	[M+H]+	277.8	32859911
AllCCS	[M+H-H2O]+	277.6	32859911
AllCCS	[M+NH4]+	278.0	32859911
AllCCS	[M+Na]+	278.0	32859911
AllCCS	[M-H]-	264.8	32859911
AllCCS	[M+Na-2H]-	269.4	32859911
AllCCS	[M+HCOO]-	274.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC	4368.6	Standard polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC	4340.9	Standard non polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCC	4891.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4677.0	Semi standard non polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4352.1	Standard non polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	6740.8	Standard polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4791.7	Semi standard non polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4489.8	Standard non polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	6505.6	Standard polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4757.4	Semi standard non polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4453.6	Standard non polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5471.8	Standard polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5134.0	Semi standard non polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4500.6	Standard non polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	6117.3	Standard polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4986.4	Semi standard non polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4435.7	Standard non polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	6672.8	Standard polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	5089.8	Semi standard non polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	4600.7	Standard non polar	33892256
1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCC	6380.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine 30V, Negative-QTOF	splash10-0a4i-0090100000-ca22403a2ac6776edc49	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine 30V, Negative-QTOF	splash10-0a4i-0090100000-14dc18f89f58eeba07a2	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine 30V, Negative-QTOF	splash10-0a4i-0090100000-bd8c65493fee2875df44	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine 45V, Negative-QTOF	splash10-0a4i-0090001000-d0cdd8d20fd149d45606	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine 10V, Negative-QTOF	splash10-0006-0010009000-0eb6e92cae6cb86893c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine 20V, Negative-QTOF	splash10-0006-0010009000-0eb6e92cae6cb86893c6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine 40V, Negative-QTOF	splash10-0a4l-0390306000-ed49698119adb877ef12	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine 10V, Positive-QTOF	splash10-0006-0000019000-9ed53d8418cab57ddd34	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine 20V, Positive-QTOF	splash10-0udl-0001397000-861b87a9fc2981fd8bdf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine 40V, Positive-QTOF	splash10-0udi-0001393000-5efc530efdb379be340d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine 10V, Positive-QTOF	splash10-03di-0000010900-bb7978dcbee6464346df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine 20V, Positive-QTOF	splash10-03k9-0000022900-6efdc1241c22750b2501	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine 40V, Positive-QTOF	splash10-00di-0100119100-d1161af391f6b033c241	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58619

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65109

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine (HMDB0246972)

MOL for HMDB0246972 (1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine)

3D MOL for HMDB0246972 (1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine)

3D SDF for HMDB0246972 (1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine)

3D-SDF for HMDB0246972 (1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine)

PDB for HMDB0246972 (1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine)

3D PDB for HMDB0246972 (1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine)

SMILES for HMDB0246972 (1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine)

INCHI for HMDB0246972 (1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine)

Structure for HMDB0246972 (1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine)

3D Structure for HMDB0246972 (1,2-Dipalmitoyl-rac-glycero-3-phosphoethanolamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra