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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:00:00 UTC

Update Date

2021-09-26 23:03:44 UTC

HMDB ID

HMDB0251629

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2-Distearoylphosphatidylethanolamine

Description

1,2-Distearoylphosphatidylethanolamine, also known as DSPE or PE 18:0, 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 a small amount of articles have been published on 1,2-Distearoylphosphatidylethanolamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-distearoylphosphatidylethanolamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Distearoylphosphatidylethanolamine 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

  Mrv1652309112111002D          

 51 50  0  0  0  0            999 V2000
   20.8461   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5631   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   10.7980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   36.6749   10.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0249   10.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499    9.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355    9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355    8.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210    8.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

HMDB0251629
     RDKit          3D
1,2-Distearoylphosphatidylethanolamine
133132  0  0  0  0  0  0  0  0999 V2000
  -15.0065    3.9525   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2327    3.1402   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3880    1.8914    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3877    0.8397    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9494    1.1324    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1953   -0.1721    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7006   -0.0304    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0537    0.9842   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6299    1.2156   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5682    0.2508   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5369   -1.0306    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2757   -1.8360    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030   -1.0409    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -0.6955    1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    0.1707    2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -0.1505    1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.2721    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -0.5551    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.4030    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -1.8263    0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -2.2079    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -1.7015   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -2.4288   -1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -3.7790   -1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -4.7581   -2.8835 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8365   -4.4014   -3.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -4.5569   -4.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616   -6.3606   -2.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -6.4762   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -7.9230   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -8.5261   -0.5884 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -0.3352   -0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    0.5054   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -0.0044   -0.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    1.9834   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    2.7467    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    2.6178    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    3.1196    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    3.0623    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877    1.7832    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    0.7375    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0120    1.2142   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3825    1.5959   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1472    0.4618   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5316    1.0358    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3638   -0.0113    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7031    0.3253    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7888    0.7723    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6580    2.0035   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0219    2.1987   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1088    2.3442    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2918    3.9407   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5765    3.6824    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3451    5.0407   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1581    3.7791   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1879    2.8171   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3896    1.4497    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5379    2.1395    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6683   -0.0765    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4340    0.5281   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5483    1.9206   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8120    1.4404    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5838   -0.9237    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3867   -0.5058   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5342    0.2446    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3072   -1.0429    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5725    1.9815   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2212    0.7910   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3796    2.2046   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4719    1.5929    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5873    0.7773   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3758    0.0679   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3480   -1.7449    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6029   -0.9793    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2626   -2.7219    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2783   -2.1628   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937   -1.8372    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795   -0.2408   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977   -1.6237    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8850   -0.2097    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590    0.4022    3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    1.2221    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    0.6359    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -1.0936    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -0.9501   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    0.7524    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -3.3251    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -1.8532    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -2.0594   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -2.1738   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -2.1378   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -5.1542   -4.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -6.1449   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -5.8337   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -7.9277    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -8.5438   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -8.5808   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -8.3855    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    2.3564   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    2.2014   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    2.4168    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    3.8183    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.2476    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    1.5750    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    2.5577   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    4.1995   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    3.6305   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    3.7233    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801    1.3065    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0313    1.9853    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240    0.3379   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6815   -0.1162    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093    0.3442   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5386    2.0169   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    1.8550   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4190    2.5215   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3114   -0.3392   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    0.0354    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9126    1.5137   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3375    1.8435    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4218   -0.9097    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7627   -0.4150    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0927   -0.6188    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.0523    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6995    0.9233    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520   -0.0597   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9734    1.8673   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4144    2.9106    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2073    1.2759   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9606    3.1003   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8787    3.0268   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5748    1.3708    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7545    2.8589    1.0111 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
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 11 12  1  0
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 50129  1  0
 50130  1  0
 51131  1  0
 51132  1  0
 51133  1  0
M  END

  Mrv1652309112111002D          

 51 50  0  0  0  0            999 V2000
   20.8461   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5605   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2750   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9895   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7039   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4184   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1329   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5618   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2763   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9908   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7052   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4197   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1342   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8487   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5631   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2776   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9921   14.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7065   12.8605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355   12.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   11.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   10.7980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   36.6749   10.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0249   10.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499    9.9730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355    9.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1355    8.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4210    8.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.8499   13.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5644   12.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.2789   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9934   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7078   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4223   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1368   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8512   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5657   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2802   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9947   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.7091   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.4236   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.1381   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8525   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.5670   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.2815   13.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.9960   12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.7104   13.2730    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
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 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
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251629

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)

> <INCHI_KEY>
LVNGJLRDBYCPGB-UHFFFAOYSA-N

> <FORMULA>
C41H82NO8P

> <MOLECULAR_WEIGHT>
748.08

> <EXACT_MASS>
747.577805602

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.83257141476452

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.91

> <JCHEM_LOGP>
12.229190019136755

> <ALOGPS_LOGS>
-7.14

> <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>
134.38

> <JCHEM_REFRACTIVITY>
209.40789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DSPE

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251629
     RDKit          3D
1,2-Distearoylphosphatidylethanolamine
133132  0  0  0  0  0  0  0  0999 V2000
  -15.0065    3.9525   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2327    3.1402   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3880    1.8914    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3877    0.8397    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9494    1.1324    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1953   -0.1721    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7006   -0.0304    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0537    0.9842   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6299    1.2156   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5682    0.2508   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5369   -1.0306    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2757   -1.8360    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030   -1.0409    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -0.6955    1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    0.1707    2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -0.1505    1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.2721    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -0.5551    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.4030    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -1.8263    0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -2.2079    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -1.7015   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -2.4288   -1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -3.7790   -1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -4.7581   -2.8835 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8365   -4.4014   -3.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -4.5569   -4.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616   -6.3606   -2.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -6.4762   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -7.9230   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -8.5261   -0.5884 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -0.3352   -0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    0.5054   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -0.0044   -0.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    1.9834   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    2.7467    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    2.6178    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    3.1196    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    3.0623    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877    1.7832    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    0.7375    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0120    1.2142   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3825    1.5959   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1472    0.4618   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5316    1.0358    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3638   -0.0113    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7031    0.3253    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7888    0.7723    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6580    2.0035   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0219    2.1987   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1088    2.3442    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2918    3.9407   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5765    3.6824    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3451    5.0407   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1581    3.7791   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1879    2.8171   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3896    1.4497    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5379    2.1395    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6683   -0.0765    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4340    0.5281   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5483    1.9206   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8120    1.4404    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5838   -0.9237    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3867   -0.5058   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5342    0.2446    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3072   -1.0429    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5725    1.9815   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2212    0.7910   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3796    2.2046   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4719    1.5929    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5873    0.7773   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3758    0.0679   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3480   -1.7449    0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6029   -0.9793    1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2626   -2.7219    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2783   -2.1628   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937   -1.8372    0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795   -0.2408   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8977   -1.6237    2.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8850   -0.2097    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8590    0.4022    3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    1.2221    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    0.6359    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -1.0936    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -0.9501   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    0.7524    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -3.3251    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -1.8532    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -2.0594   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1168   -2.1738   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -2.1378   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -5.1542   -4.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -6.1449   -1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5066   -5.8337   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929   -7.9277    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6473   -8.5438   -1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -8.5808   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -8.3855    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9507    2.3564   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    2.2014   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    2.4168    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    3.8183    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.2476    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    1.5750    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    2.5577   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    4.1995   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    3.6305   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    3.7233    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801    1.3065    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0313    1.9853    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2240    0.3379   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6815   -0.1162    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1093    0.3442   -1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5386    2.0169   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    1.8550   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4190    2.5215   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3114   -0.3392   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    0.0354    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9126    1.5137   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3375    1.8435    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4218   -0.9097    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7627   -0.4150    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0927   -0.6188    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.0523    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6995    0.9233    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520   -0.0597   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9734    1.8673   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4144    2.9106    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2073    1.2759   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9606    3.1003   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8787    3.0268   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5748    1.3708    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7545    2.8589    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      38.913  24.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.246  24.776   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.580  24.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      42.914  24.776   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      44.247  24.006   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      45.581  24.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      46.915  24.006   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      48.248  24.776   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      49.582  24.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      50.916  24.776   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      52.249  24.006   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      53.583  24.776   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      54.917  24.006   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      56.250  24.776   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      57.584  24.006   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      58.918  24.776   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      60.252  24.006   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      61.585  24.776   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      61.585  26.316   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      62.919  24.006   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      64.253  24.776   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      65.586  24.006   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      65.586  22.466   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      66.920  21.696   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      66.920  20.156   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      68.460  20.156   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      65.380  20.156   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      66.920  18.616   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      65.586  17.846   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      65.586  16.306   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      64.253  15.536   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      66.920  24.776   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      68.254  24.006   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      68.254  22.466   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      69.587  24.776   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      70.921  24.006   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      72.255  24.776   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      73.588  24.006   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      74.922  24.776   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      76.256  24.006   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      77.589  24.776   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      78.923  24.006   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      80.257  24.776   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      81.590  24.006   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      82.924  24.776   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      84.258  24.006   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      85.591  24.776   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      86.925  24.006   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      88.259  24.776   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      89.592  24.006   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      90.926  24.776   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                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   22   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   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   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

COMPND    HMDB0251629
HETATM    1  C1  UNL     1     -15.006   3.952  -0.120  1.00  0.00           C  
HETATM    2  C2  UNL     1     -16.233   3.140  -0.391  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.388   1.891   0.401  1.00  0.00           C  
HETATM    4  C4  UNL     1     -15.388   0.840   0.199  1.00  0.00           C  
HETATM    5  C5  UNL     1     -13.949   1.132   0.492  1.00  0.00           C  
HETATM    6  C6  UNL     1     -13.195  -0.172   0.242  1.00  0.00           C  
HETATM    7  C7  UNL     1     -11.701  -0.030   0.519  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.054   0.984  -0.323  1.00  0.00           C  
HETATM    9  C9  UNL     1      -9.630   1.216  -0.116  1.00  0.00           C  
HETATM   10  C10 UNL     1      -8.568   0.251  -0.358  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.537  -1.031   0.398  1.00  0.00           C  
HETATM   12  C12 UNL     1      -7.276  -1.836   0.032  1.00  0.00           C  
HETATM   13  C13 UNL     1      -6.003  -1.041   0.336  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.894  -0.696   1.776  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.768   0.171   2.129  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.368  -0.151   1.879  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.850  -0.272   0.499  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.352  -0.555   0.583  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.560   0.403   0.752  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.855  -1.826   0.479  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.492  -2.208   0.529  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.352  -1.701  -0.589  1.00  0.00           C  
HETATM   23  C21 UNL     1       0.968  -2.429  -1.853  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.001  -3.779  -1.587  1.00  0.00           O  
HETATM   25  P1  UNL     1       0.598  -4.758  -2.883  1.00  0.00           P  
HETATM   26  O4  UNL     1      -0.836  -4.401  -3.286  1.00  0.00           O  
HETATM   27  O5  UNL     1       1.566  -4.557  -4.223  1.00  0.00           O  
HETATM   28  O6  UNL     1       0.562  -6.361  -2.369  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.027  -6.476  -1.086  1.00  0.00           C  
HETATM   30  C23 UNL     1      -0.001  -7.923  -0.631  1.00  0.00           C  
HETATM   31  N1  UNL     1       1.294  -8.526  -0.588  1.00  0.00           N  
HETATM   32  O7  UNL     1       1.372  -0.335  -0.685  1.00  0.00           O  
HETATM   33  C24 UNL     1       2.450   0.505  -0.506  1.00  0.00           C  
HETATM   34  O8  UNL     1       3.544  -0.004  -0.221  1.00  0.00           O  
HETATM   35  C25 UNL     1       2.330   1.983  -0.642  1.00  0.00           C  
HETATM   36  C26 UNL     1       2.613   2.747   0.596  1.00  0.00           C  
HETATM   37  C27 UNL     1       3.982   2.618   1.155  1.00  0.00           C  
HETATM   38  C28 UNL     1       5.014   3.120   0.167  1.00  0.00           C  
HETATM   39  C29 UNL     1       6.393   3.062   0.683  1.00  0.00           C  
HETATM   40  C30 UNL     1       6.988   1.783   1.063  1.00  0.00           C  
HETATM   41  C31 UNL     1       7.141   0.738   0.001  1.00  0.00           C  
HETATM   42  C32 UNL     1       8.012   1.214  -1.147  1.00  0.00           C  
HETATM   43  C33 UNL     1       9.383   1.596  -0.709  1.00  0.00           C  
HETATM   44  C34 UNL     1      10.147   0.462  -0.069  1.00  0.00           C  
HETATM   45  C35 UNL     1      11.532   1.036   0.332  1.00  0.00           C  
HETATM   46  C36 UNL     1      12.364  -0.011   0.969  1.00  0.00           C  
HETATM   47  C37 UNL     1      13.703   0.325   1.466  1.00  0.00           C  
HETATM   48  C38 UNL     1      14.789   0.772   0.591  1.00  0.00           C  
HETATM   49  C39 UNL     1      14.658   2.003  -0.217  1.00  0.00           C  
HETATM   50  C40 UNL     1      16.022   2.199  -0.927  1.00  0.00           C  
HETATM   51  C41 UNL     1      17.109   2.344   0.092  1.00  0.00           C  
HETATM   52  H1  UNL     1     -14.292   3.941  -0.967  1.00  0.00           H  
HETATM   53  H2  UNL     1     -14.576   3.682   0.861  1.00  0.00           H  
HETATM   54  H3  UNL     1     -15.345   5.041  -0.075  1.00  0.00           H  
HETATM   55  H4  UNL     1     -17.158   3.779  -0.352  1.00  0.00           H  
HETATM   56  H5  UNL     1     -16.188   2.817  -1.476  1.00  0.00           H  
HETATM   57  H6  UNL     1     -17.390   1.450   0.079  1.00  0.00           H  
HETATM   58  H7  UNL     1     -16.538   2.139   1.499  1.00  0.00           H  
HETATM   59  H8  UNL     1     -15.668  -0.076   0.804  1.00  0.00           H  
HETATM   60  H9  UNL     1     -15.434   0.528  -0.883  1.00  0.00           H  
HETATM   61  H10 UNL     1     -13.548   1.921  -0.184  1.00  0.00           H  
HETATM   62  H11 UNL     1     -13.812   1.440   1.530  1.00  0.00           H  
HETATM   63  H12 UNL     1     -13.584  -0.924   0.953  1.00  0.00           H  
HETATM   64  H13 UNL     1     -13.387  -0.506  -0.776  1.00  0.00           H  
HETATM   65  H14 UNL     1     -11.534   0.245   1.586  1.00  0.00           H  
HETATM   66  H15 UNL     1     -11.307  -1.043   0.407  1.00  0.00           H  
HETATM   67  H16 UNL     1     -11.572   1.981  -0.084  1.00  0.00           H  
HETATM   68  H17 UNL     1     -11.221   0.791  -1.430  1.00  0.00           H  
HETATM   69  H18 UNL     1      -9.380   2.205  -0.677  1.00  0.00           H  
HETATM   70  H19 UNL     1      -9.472   1.593   0.964  1.00  0.00           H  
HETATM   71  H20 UNL     1      -7.587   0.777  -0.068  1.00  0.00           H  
HETATM   72  H21 UNL     1      -8.376   0.068  -1.463  1.00  0.00           H  
HETATM   73  H22 UNL     1      -9.348  -1.745   0.035  1.00  0.00           H  
HETATM   74  H23 UNL     1      -8.603  -0.979   1.478  1.00  0.00           H  
HETATM   75  H24 UNL     1      -7.263  -2.722   0.693  1.00  0.00           H  
HETATM   76  H25 UNL     1      -7.278  -2.163  -1.012  1.00  0.00           H  
HETATM   77  H26 UNL     1      -5.194  -1.837   0.153  1.00  0.00           H  
HETATM   78  H27 UNL     1      -5.880  -0.241  -0.374  1.00  0.00           H  
HETATM   79  H28 UNL     1      -5.898  -1.624   2.426  1.00  0.00           H  
HETATM   80  H29 UNL     1      -6.885  -0.210   2.087  1.00  0.00           H  
HETATM   81  H30 UNL     1      -4.859   0.402   3.248  1.00  0.00           H  
HETATM   82  H31 UNL     1      -4.934   1.222   1.694  1.00  0.00           H  
HETATM   83  H32 UNL     1      -2.754   0.636   2.453  1.00  0.00           H  
HETATM   84  H33 UNL     1      -3.091  -1.094   2.484  1.00  0.00           H  
HETATM   85  H34 UNL     1      -3.308  -0.950  -0.190  1.00  0.00           H  
HETATM   86  H35 UNL     1      -2.902   0.752   0.030  1.00  0.00           H  
HETATM   87  H36 UNL     1       0.498  -3.325   0.587  1.00  0.00           H  
HETATM   88  H37 UNL     1       0.882  -1.853   1.532  1.00  0.00           H  
HETATM   89  H38 UNL     1       2.400  -2.059  -0.346  1.00  0.00           H  
HETATM   90  H39 UNL     1      -0.117  -2.174  -2.037  1.00  0.00           H  
HETATM   91  H40 UNL     1       1.572  -2.138  -2.722  1.00  0.00           H  
HETATM   92  H41 UNL     1       2.348  -5.154  -4.268  1.00  0.00           H  
HETATM   93  H42 UNL     1      -1.038  -6.145  -1.158  1.00  0.00           H  
HETATM   94  H43 UNL     1       0.507  -5.834  -0.344  1.00  0.00           H  
HETATM   95  H44 UNL     1      -0.393  -7.928   0.418  1.00  0.00           H  
HETATM   96  H45 UNL     1      -0.647  -8.544  -1.271  1.00  0.00           H  
HETATM   97  H46 UNL     1       1.801  -8.581  -1.476  1.00  0.00           H  
HETATM   98  H47 UNL     1       1.841  -8.386   0.264  1.00  0.00           H  
HETATM   99  H48 UNL     1       2.951   2.356  -1.510  1.00  0.00           H  
HETATM  100  H49 UNL     1       1.281   2.201  -0.948  1.00  0.00           H  
HETATM  101  H50 UNL     1       1.855   2.417   1.363  1.00  0.00           H  
HETATM  102  H51 UNL     1       2.359   3.818   0.404  1.00  0.00           H  
HETATM  103  H52 UNL     1       4.012   3.248   2.090  1.00  0.00           H  
HETATM  104  H53 UNL     1       4.159   1.575   1.464  1.00  0.00           H  
HETATM  105  H54 UNL     1       4.839   2.558  -0.772  1.00  0.00           H  
HETATM  106  H55 UNL     1       4.744   4.200  -0.020  1.00  0.00           H  
HETATM  107  H56 UNL     1       7.072   3.631  -0.026  1.00  0.00           H  
HETATM  108  H57 UNL     1       6.421   3.723   1.604  1.00  0.00           H  
HETATM  109  H58 UNL     1       6.480   1.306   1.932  1.00  0.00           H  
HETATM  110  H59 UNL     1       8.031   1.985   1.444  1.00  0.00           H  
HETATM  111  H60 UNL     1       6.224   0.338  -0.421  1.00  0.00           H  
HETATM  112  H61 UNL     1       7.682  -0.116   0.464  1.00  0.00           H  
HETATM  113  H62 UNL     1       8.109   0.344  -1.836  1.00  0.00           H  
HETATM  114  H63 UNL     1       7.539   2.017  -1.726  1.00  0.00           H  
HETATM  115  H64 UNL     1       9.953   1.855  -1.646  1.00  0.00           H  
HETATM  116  H65 UNL     1       9.419   2.521  -0.100  1.00  0.00           H  
HETATM  117  H66 UNL     1      10.311  -0.339  -0.816  1.00  0.00           H  
HETATM  118  H67 UNL     1       9.679   0.035   0.817  1.00  0.00           H  
HETATM  119  H68 UNL     1      11.913   1.514  -0.571  1.00  0.00           H  
HETATM  120  H69 UNL     1      11.338   1.843   1.083  1.00  0.00           H  
HETATM  121  H70 UNL     1      12.422  -0.910   0.287  1.00  0.00           H  
HETATM  122  H71 UNL     1      11.763  -0.415   1.846  1.00  0.00           H  
HETATM  123  H72 UNL     1      14.093  -0.619   1.992  1.00  0.00           H  
HETATM  124  H73 UNL     1      13.653   1.052   2.347  1.00  0.00           H  
HETATM  125  H74 UNL     1      15.700   0.923   1.264  1.00  0.00           H  
HETATM  126  H75 UNL     1      15.152  -0.060  -0.090  1.00  0.00           H  
HETATM  127  H76 UNL     1      13.973   1.867  -1.095  1.00  0.00           H  
HETATM  128  H77 UNL     1      14.414   2.911   0.333  1.00  0.00           H  
HETATM  129  H78 UNL     1      16.207   1.276  -1.508  1.00  0.00           H  
HETATM  130  H79 UNL     1      15.961   3.100  -1.578  1.00  0.00           H  
HETATM  131  H80 UNL     1      17.879   3.027  -0.361  1.00  0.00           H  
HETATM  132  H81 UNL     1      17.575   1.371   0.305  1.00  0.00           H  
HETATM  133  H82 UNL     1      16.755   2.859   1.011  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   69   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   87   88
CONECT   22   23   32   89
CONECT   23   24   90   91
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   92
CONECT   28   29
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   97   98
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   99  100
CONECT   36   37  101  102
CONECT   37   38  103  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49  125  126
CONECT   49   50  127  128
CONECT   50   51  129  130
CONECT   51  131  132  133
END

HMDB0251629
     RDKit          3D
1,2-Distearoylphosphatidylethanolamine
133132  0  0  0  0  0  0  0  0999 V2000
  -15.0065    3.9525   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2327    3.1402   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3880    1.8914    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3877    0.8397    0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9494    1.1324    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1953   -0.1721    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7006   -0.0304    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0537    0.9842   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6299    1.2156   -0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5682    0.2508   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5369   -1.0306    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2757   -1.8360    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030   -1.0409    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -0.6955    1.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    0.1707    2.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3678   -0.1505    1.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8501   -0.2721    0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -0.5551    0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600    0.4030    0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546   -1.8263    0.4786 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -2.2079    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3517   -1.7015   -0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -2.4288   -1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007   -3.7790   -1.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -4.7581   -2.8835 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.8365   -4.4014   -3.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -4.5569   -4.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5616   -6.3606   -2.3689 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -6.4762   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005   -7.9230   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -8.5261   -0.5884 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3724   -0.3352   -0.6849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499    0.5054   -0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5441   -0.0044   -0.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302    1.9834   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    2.7467    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9819    2.6178    1.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    3.1196    0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    3.0623    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9877    1.7832    1.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415    0.7375    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0120    1.2142   -1.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3825    1.5959   -0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1472    0.4618   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5316    1.0358    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3638   -0.0113    0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7031    0.3253    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7888    0.7723    0.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6580    2.0035   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0219    2.1987   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1088    2.3442    0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2918    3.9407   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5765    3.6824    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3451    5.0407   -0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1581    3.7791   -0.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1879    2.8171   -1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3896    1.4497    0.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5379    2.1395    1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6683   -0.0765    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4340    0.5281   -0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5483    1.9206   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8120    1.4404    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5838   -0.9237    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3867   -0.5058   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5342    0.2446    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3072   -1.0429    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5725    1.9815   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2212    0.7910   -1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3796    2.2046   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4719    1.5929    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2626   -2.7219    0.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2783   -2.1628   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8590    0.4022    3.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    1.2221    1.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544    0.6359    2.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -1.0936    2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077   -0.9501   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016    0.7524    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4977   -3.3251    0.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816   -1.8532    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4002   -2.0594   -0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5722   -2.1378   -2.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -5.1542   -4.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9507    2.3564   -1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2812    2.2014   -0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    2.4168    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3590    3.8183    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    3.2476    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1594    1.5750    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    2.5577   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7442    4.1995   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    3.6305   -0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    3.7233    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4801    1.3065    1.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0313    1.9853    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9535    1.8550   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4190    2.5215   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3114   -0.3392   -0.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    0.0354    0.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9126    1.5137   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3375    1.8435    1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4218   -0.9097    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7627   -0.4150    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0927   -0.6188    1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.0523    2.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6995    0.9233    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1520   -0.0597   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9734    1.8673   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4144    2.9106    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2073    1.2759   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9606    3.1003   -1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8787    3.0268   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5748    1.3708    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7545    2.8589    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Dioctadecanoyl-sn-glycero-3-phosphoethanolamine	ChEBI
1-((((2-Aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl octadecanoate	ChEBI
3-({[(2-aminoethyl)oxy](hydroxy)phosphoryl}oxy)propane-1,2-diyl dioctadecanoate	ChEBI
DSPE	ChEBI
Octadecanoic acid, 1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester	ChEBI
PE 18:0	ChEBI
PE(18:0/18:0)	ChEBI
1-((((2-Aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl octadecanoic acid	Generator
3-({[(2-aminoethyl)oxy](hydroxy)phosphoryl}oxy)propane-1,2-diyl dioctadecanoic acid	Generator
Octadecanoate, 1-((((2-aminoethoxy)hydroxyphosphinyl)oxy)methyl)-1,2-ethanediyl ester	Generator
1,2-Distearoylphosphatidylethanolamine, (+-)-isomer	HMDB
1,2-Distearoylphosphatidylethanolamine, (R)-isomer	HMDB
1,2-Distearoylphosphatidylethanolamine, (S)-isomer	HMDB
DC18PE	HMDB
Distearoyl-L-phosphatidylethanolamine	HMDB

Chemical Formula

C₄₁H₈₂NO₈P

Average Molecular Weight

748.08

Monoisotopic Molecular Weight

747.577805602

IUPAC Name

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

Traditional Name

DSPE

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)

InChI Key

LVNGJLRDBYCPGB-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

phosphatidylethanolamine (CHEBI:47764 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	8.91	ALOGPS
logP	12.23	ChemAxon
logS	-7.1	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	43	ChemAxon
Refractivity	209.41 m³·mol⁻¹	ChemAxon
Polarizability	94.83 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]+	276.446	30932474
DeepCCS	[M-H]-	274.088	30932474
DeepCCS	[M-2H]-	306.971	30932474
DeepCCS	[M+Na]+	282.539	30932474
AllCCS	[M+H]+	290.5	32859911
AllCCS	[M+H-H2O]+	290.4	32859911
AllCCS	[M+NH4]+	290.5	32859911
AllCCS	[M+Na]+	290.5	32859911
AllCCS	[M-H]-	277.1	32859911
AllCCS	[M+Na-2H]-	281.8	32859911
AllCCS	[M+HCOO]-	287.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Distearoylphosphatidylethanolamine	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC	4636.4	Standard polar	33892256
1,2-Distearoylphosphatidylethanolamine	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC	4515.4	Standard non polar	33892256
1,2-Distearoylphosphatidylethanolamine	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC	5293.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,2-Distearoylphosphatidylethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5132.5	Semi standard non polar	33892256
1,2-Distearoylphosphatidylethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4695.3	Standard non polar	33892256
1,2-Distearoylphosphatidylethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	7164.3	Standard polar	33892256
1,2-Distearoylphosphatidylethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5178.1	Semi standard non polar	33892256
1,2-Distearoylphosphatidylethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4836.3	Standard non polar	33892256
1,2-Distearoylphosphatidylethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	6884.8	Standard polar	33892256
1,2-Distearoylphosphatidylethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5153.1	Semi standard non polar	33892256
1,2-Distearoylphosphatidylethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4786.8	Standard non polar	33892256
1,2-Distearoylphosphatidylethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5837.5	Standard polar	33892256
1,2-Distearoylphosphatidylethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5542.7	Semi standard non polar	33892256
1,2-Distearoylphosphatidylethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4833.8	Standard non polar	33892256
1,2-Distearoylphosphatidylethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	6481.1	Standard polar	33892256
1,2-Distearoylphosphatidylethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5408.5	Semi standard non polar	33892256
1,2-Distearoylphosphatidylethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4774.3	Standard non polar	33892256
1,2-Distearoylphosphatidylethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	7090.5	Standard polar	33892256
1,2-Distearoylphosphatidylethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	5491.4	Semi standard non polar	33892256
1,2-Distearoylphosphatidylethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	4943.2	Standard non polar	33892256
1,2-Distearoylphosphatidylethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC	6738.6	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-Distearoylphosphatidylethanolamine 30V, Negative-QTOF	splash10-001i-0092135100-9cdaf4de795ee70cda6c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2-Distearoylphosphatidylethanolamine 30V, Negative-QTOF	splash10-001i-0080429000-f080931d1fcccc304303	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,2-Distearoylphosphatidylethanolamine 30V, Negative-QTOF	splash10-01q9-0090267000-025b45d1dc03353c4f7b	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoylphosphatidylethanolamine 10V, Negative-QTOF	splash10-0002-0010000900-6bd6d72f410de62ad700	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoylphosphatidylethanolamine 20V, Negative-QTOF	splash10-0002-0010000900-6bd6d72f410de62ad700	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoylphosphatidylethanolamine 40V, Negative-QTOF	splash10-001j-0390300600-96208b51ba43ac55e684	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoylphosphatidylethanolamine 10V, Positive-QTOF	splash10-0002-0000001900-bbbbfd5d071fd445575f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoylphosphatidylethanolamine 20V, Positive-QTOF	splash10-0a4j-0001309700-96819fbf9850a4df1ffe	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoylphosphatidylethanolamine 40V, Positive-QTOF	splash10-0a4i-0001309300-60566be72def6d31ad0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoylphosphatidylethanolamine 10V, Positive-QTOF	splash10-00di-0000001900-50a418c4f44c815f6289	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoylphosphatidylethanolamine 20V, Positive-QTOF	splash10-00fr-0000001900-34619ad7f9118f8f3038	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Distearoylphosphatidylethanolamine 40V, Positive-QTOF	splash10-004i-0100101900-6718aff73f7bb076a558	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

92622

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102547

PDB ID

Not Available

ChEBI ID

47764

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-Distearoylphosphatidylethanolamine (HMDB0251629)

MOL for HMDB0251629 (1,2-Distearoylphosphatidylethanolamine)

3D MOL for HMDB0251629 (1,2-Distearoylphosphatidylethanolamine)

3D SDF for HMDB0251629 (1,2-Distearoylphosphatidylethanolamine)

3D-SDF for HMDB0251629 (1,2-Distearoylphosphatidylethanolamine)

PDB for HMDB0251629 (1,2-Distearoylphosphatidylethanolamine)

3D PDB for HMDB0251629 (1,2-Distearoylphosphatidylethanolamine)

SMILES for HMDB0251629 (1,2-Distearoylphosphatidylethanolamine)

INCHI for HMDB0251629 (1,2-Distearoylphosphatidylethanolamine)

Structure for HMDB0251629 (1,2-Distearoylphosphatidylethanolamine)

3D Structure for HMDB0251629 (1,2-Distearoylphosphatidylethanolamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra