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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-08 14:58:47 UTC

Update Date

2021-09-14 14:58:07 UTC

HMDB ID

HMDB0029174

Secondary Accession Numbers

HMDB29174

Metabolite Identification

Common Name

3-Sn-phosphatidylethanolamine

Description

3-Sn-phosphatidylethanolamine, also known as 3PE, 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 3-Sn-phosphatidylethanolamine.

Structure

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


  Mrv1652304062013032D          

 49 48  0  0  0  0            999 V2000
    4.9509   -6.0367    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -6.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -4.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -5.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -6.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -5.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -6.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -6.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    5.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3827   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    6.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0973   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    6.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8117   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -6.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -6.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 41  1  0  0  0  0
  2 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 44  1  0  0  0  0
  4 40  2  0  0  0  0
  5 41  2  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0029174
     RDKit          3D
3-Sn-phosphatidylethanolamine
121120  0  0  0  0  0  0  0  0999 V2000
  -14.4891   -1.6614    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5121   -0.7641    2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4723   -0.1973    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7029   -1.3130    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6737   -0.7893   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7037    0.1033    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6997    0.5994   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6893    1.4982   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291    1.0763    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9609    0.4774    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542    0.1782    3.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102    1.1988    3.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    2.0310    3.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    1.4079    2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    0.5322    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    1.1375    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.0165   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -0.5441   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -1.7422   -1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    0.3793   -0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    0.1660   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.5151   -1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    0.2824   -3.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    1.5593   -3.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    2.4501   -4.5208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0168    3.0051   -4.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    3.7220   -4.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.5146   -5.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.4860   -6.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    0.6125   -7.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -0.7081   -7.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -0.6588   -1.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -1.8110   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -2.8967   -1.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473   -1.8615   -1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228   -0.4870   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.2114   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -0.5060    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897   -0.5990    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102   -1.2814    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486   -1.2882    2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331   -2.0199    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7067   -2.1654    1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6233   -1.0313    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6561   -0.0129    2.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8045    0.9691    2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0619    0.1700    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4960   -1.5404    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5623   -1.3280    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1587   -2.7206    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0706   -1.3261    2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1061    0.0995    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8589    0.4930    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0027    0.3787    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2005   -1.9251    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4367   -1.9173   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0967   -1.5912   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1811   -0.1091   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2515    1.0204    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3264   -0.4529    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1618   -0.2633   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2159    1.1378   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1766    2.4172    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1731    2.0727   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    0.3863    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9899    2.0246    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842   -0.5808    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8164    0.9388    2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919   -0.7650    2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -0.2849    4.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760    0.7239    4.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227    1.9459    4.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    2.6980    3.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849    2.8629    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    2.1918    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160    0.7976    3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    0.0636    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -0.3662    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    1.6395   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    1.8850   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.3395   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -0.7929   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    1.1830   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.3755    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -1.4779   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.4978   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -0.2356   -4.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    3.4078   -4.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    2.5129   -6.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    1.0310   -5.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    1.0926   -8.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    0.4900   -8.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -0.9360   -6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -0.7388   -7.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -2.2360   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -2.5847   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654    0.1194   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221   -0.4689   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639    1.2248   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    0.3810   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -1.4797    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    0.1133    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    0.4115    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167   -1.2024    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -2.3491    2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145   -0.8238    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704   -0.1768    2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9244   -1.7052    3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8168   -3.0789    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012   -1.5826    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -2.8558    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149   -2.8508    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6782   -1.4686    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4716   -0.4906    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0288   -0.4614    3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8155    0.6540    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168    1.4044    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    1.7612    2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9179    0.7924    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2309   -0.2121    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9683   -0.7222    2.8499 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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  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
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 23 24  1  0
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 45115  1  0
 45116  1  0
 46117  1  0
 46118  1  0
 47119  1  0
 47120  1  0
 47121  1  0
M  END


  Mrv1652304062013032D          

 49 48  0  0  0  0            999 V2000
    4.9509   -6.0367    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -6.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.3866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -4.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -5.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -6.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5384   -5.3222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -6.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -6.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814    2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958    3.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    4.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8103    5.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    5.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3827   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5248    6.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0973   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2393    6.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8117   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -6.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -6.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -6.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 41  1  0  0  0  0
  2 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 44  1  0  0  0  0
  4 40  2  0  0  0  0
  5 41  2  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029174

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]N([H])CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

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

> <INCHI_KEY>
RFJQNULIDFTTLL-UHFFFAOYSA-N

> <FORMULA>
C37H74NO8P

> <MOLECULAR_WEIGHT>
691.9591

> <EXACT_MASS>
691.515204861

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
85.72171132314811

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.10

> <JCHEM_LOGP>
10.450915359136756

> <ALOGPS_LOGS>
-6.87

> <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>
191.00390000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.42e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(3-(octadecanoyloxy)-2-(tetradecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029174
     RDKit          3D
3-Sn-phosphatidylethanolamine
121120  0  0  0  0  0  0  0  0999 V2000
  -14.4891   -1.6614    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5121   -0.7641    2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4723   -0.1973    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7029   -1.3130    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6737   -0.7893   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7037    0.1033    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6997    0.5994   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6893    1.4982   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291    1.0763    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9609    0.4774    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542    0.1782    3.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102    1.1988    3.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    2.0310    3.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    1.4079    2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    0.5322    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    1.1375    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.0165   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -0.5441   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -1.7422   -1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    0.3793   -0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    0.1660   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.5151   -1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    0.2824   -3.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    1.5593   -3.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    2.4501   -4.5208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0168    3.0051   -4.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    3.7220   -4.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.5146   -5.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.4860   -6.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    0.6125   -7.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -0.7081   -7.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -0.6588   -1.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -1.8110   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -2.8967   -1.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473   -1.8615   -1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228   -0.4870   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.2114   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -0.5060    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897   -0.5990    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102   -1.2814    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486   -1.2882    2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331   -2.0199    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7067   -2.1654    1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6233   -1.0313    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6561   -0.0129    2.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8045    0.9691    2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0619    0.1700    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4960   -1.5404    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5623   -1.3280    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1587   -2.7206    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0706   -1.3261    2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1061    0.0995    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8589    0.4930    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0027    0.3787    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2005   -1.9251    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4367   -1.9173   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0967   -1.5912   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1811   -0.1091   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2515    1.0204    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3264   -0.4529    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1618   -0.2633   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2159    1.1378   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1766    2.4172    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1731    2.0727   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    0.3863    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9899    2.0246    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842   -0.5808    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8164    0.9388    2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919   -0.7650    2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -0.2849    4.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760    0.7239    4.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227    1.9459    4.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    2.6980    3.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849    2.8629    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    2.1918    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160    0.7976    3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    0.0636    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -0.3662    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    1.6395   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    1.8850   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.3395   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -0.7929   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    1.1830   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.3755    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -1.4779   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.4978   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -0.2356   -4.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    3.4078   -4.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    2.5129   -6.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    1.0310   -5.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    1.0926   -8.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    0.4900   -8.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -0.9360   -6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -0.7388   -7.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -2.2360   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -2.5847   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654    0.1194   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221   -0.4689   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639    1.2248   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    0.3810   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -1.4797    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    0.1133    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    0.4115    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167   -1.2024    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -2.3491    2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145   -0.8238    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704   -0.1768    2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9244   -1.7052    3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8168   -3.0789    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012   -1.5826    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -2.8558    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149   -2.8508    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6782   -1.4686    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4716   -0.4906    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0288   -0.4614    3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8155    0.6540    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168    1.4044    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    1.7612    2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9179    0.7924    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2309   -0.2121    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9683   -0.7222    2.8499 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  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 22 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
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  1 48  1  0
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  1 50  1  0
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  7 62  1  0
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  9 66  1  0
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 47121  1  0
M  END

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  P   UNK     0       9.242 -11.269   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      14.577 -11.269   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      14.577  -8.188   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.243  -5.878   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.910  -8.958   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      10.576 -10.498   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       7.908 -12.039   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       8.472  -9.935   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      10.012 -12.602   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       3.907 -11.269   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      19.911   2.592   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.245   3.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.911   1.052   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.245   4.902   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.578   0.282   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.579   5.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.578  -1.258   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.579   7.212   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.244  -2.028   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.913   7.982   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.913 -10.498   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.246 -11.269   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.579 -11.269   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.580 -10.498   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.244  -3.568   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.913   9.522   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      21.245 -10.498   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.914 -11.269   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.911 -11.269   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.247 -10.498   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.246  10.292   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.910  -4.338   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.578 -10.498   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.581 -11.269   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.246  11.832   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.910  -5.878   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.244 -11.269   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.915 -10.498   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.580  12.602   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.577  -6.648   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.910 -10.498   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.249 -11.269   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.243 -10.498   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.243  -8.958   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.909 -11.269   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.574 -11.269   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.241 -12.039   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0       3.080 -11.746   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.907 -10.314   0.000  0.00  0.00           H+0
CONECT    1    6    7    8    9                                             
CONECT    2   41   43                                                       
CONECT    3   40   44                                                       
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6    1   45                                                       
CONECT    7    1   46                                                       
CONECT    8    1                                                            
CONECT    9    1                                                            
CONECT   10   47   48   49                                                  
CONECT   11   12   13                                                       
CONECT   12   11   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   25                                                       
CONECT   20   18   26                                                       
CONECT   21   22   23                                                       
CONECT   22   21   24                                                       
CONECT   23   21   27                                                       
CONECT   24   22   28                                                       
CONECT   25   19   32                                                       
CONECT   26   20   31                                                       
CONECT   27   23   29                                                       
CONECT   28   24   30                                                       
CONECT   29   27   33                                                       
CONECT   30   28   34                                                       
CONECT   31   26   35                                                       
CONECT   32   25   36                                                       
CONECT   33   29   37                                                       
CONECT   34   30   38                                                       
CONECT   35   31   39                                                       
CONECT   36   32   40                                                       
CONECT   37   33   41                                                       
CONECT   38   34   42                                                       
CONECT   39   35                                                            
CONECT   40    3    4   36                                                  
CONECT   41    2    5   37                                                  
CONECT   42   38                                                            
CONECT   43    2   44   45                                                  
CONECT   44    3   43                                                       
CONECT   45    6   43                                                       
CONECT   46    7   47                                                       
CONECT   47   10   46                                                       
CONECT   48   10                                                            
CONECT   49   10                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

COMPND    HMDB0029174
HETATM    1  C1  UNL     1     -14.489  -1.661   1.396  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.512  -0.764   2.150  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.472  -0.197   1.200  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.703  -1.313   0.560  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.674  -0.789  -0.403  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.704   0.103   0.384  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.700   0.599  -0.603  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.689   1.498  -0.075  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.629   1.076   0.871  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.961   0.477   2.158  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.854   0.178   3.129  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.010   1.199   3.673  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.993   2.031   3.044  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.769   1.408   2.495  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.766   0.532   1.329  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.086   1.138   0.001  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.035  -0.016  -1.015  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.622  -0.544  -0.954  1.00  0.00           C  
HETATM   19  O1  UNL     1      -1.324  -1.742  -1.027  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.623   0.379  -0.809  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.744   0.166  -0.728  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.274  -0.515  -1.967  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.041   0.282  -3.209  1.00  0.00           C  
HETATM   24  O3  UNL     1       1.635   1.559  -3.116  1.00  0.00           O  
HETATM   25  P1  UNL     1       1.370   2.450  -4.521  1.00  0.00           P  
HETATM   26  O4  UNL     1      -0.017   3.005  -4.465  1.00  0.00           O  
HETATM   27  O5  UNL     1       2.489   3.722  -4.600  1.00  0.00           O  
HETATM   28  O6  UNL     1       1.555   1.515  -5.908  1.00  0.00           O  
HETATM   29  C22 UNL     1       2.858   1.486  -6.357  1.00  0.00           C  
HETATM   30  C23 UNL     1       2.885   0.613  -7.608  1.00  0.00           C  
HETATM   31  N1  UNL     1       2.421  -0.708  -7.210  1.00  0.00           N  
HETATM   32  O7  UNL     1       2.662  -0.659  -1.786  1.00  0.00           O  
HETATM   33  C24 UNL     1       3.378  -1.811  -1.699  1.00  0.00           C  
HETATM   34  O8  UNL     1       2.750  -2.897  -1.789  1.00  0.00           O  
HETATM   35  C25 UNL     1       4.847  -1.861  -1.506  1.00  0.00           C  
HETATM   36  C26 UNL     1       5.423  -0.487  -1.294  1.00  0.00           C  
HETATM   37  C27 UNL     1       4.900   0.211  -0.087  1.00  0.00           C  
HETATM   38  C28 UNL     1       5.172  -0.506   1.218  1.00  0.00           C  
HETATM   39  C29 UNL     1       6.690  -0.599   1.340  1.00  0.00           C  
HETATM   40  C30 UNL     1       7.110  -1.281   2.587  1.00  0.00           C  
HETATM   41  C31 UNL     1       8.649  -1.288   2.665  1.00  0.00           C  
HETATM   42  C32 UNL     1       9.233  -2.020   1.516  1.00  0.00           C  
HETATM   43  C33 UNL     1      10.707  -2.165   1.564  1.00  0.00           C  
HETATM   44  C34 UNL     1      11.623  -1.031   1.542  1.00  0.00           C  
HETATM   45  C35 UNL     1      11.656  -0.013   2.597  1.00  0.00           C  
HETATM   46  C36 UNL     1      12.805   0.969   2.209  1.00  0.00           C  
HETATM   47  C37 UNL     1      14.062   0.170   2.169  1.00  0.00           C  
HETATM   48  H1  UNL     1     -15.496  -1.540   1.875  1.00  0.00           H  
HETATM   49  H2  UNL     1     -14.562  -1.328   0.320  1.00  0.00           H  
HETATM   50  H3  UNL     1     -14.159  -2.721   1.463  1.00  0.00           H  
HETATM   51  H4  UNL     1     -13.071  -1.326   2.982  1.00  0.00           H  
HETATM   52  H5  UNL     1     -14.106   0.100   2.549  1.00  0.00           H  
HETATM   53  H6  UNL     1     -11.859   0.493   1.812  1.00  0.00           H  
HETATM   54  H7  UNL     1     -13.003   0.379   0.422  1.00  0.00           H  
HETATM   55  H8  UNL     1     -11.201  -1.925   1.340  1.00  0.00           H  
HETATM   56  H9  UNL     1     -12.437  -1.917  -0.024  1.00  0.00           H  
HETATM   57  H10 UNL     1     -10.097  -1.591  -0.888  1.00  0.00           H  
HETATM   58  H11 UNL     1     -11.181  -0.109  -1.145  1.00  0.00           H  
HETATM   59  H12 UNL     1     -10.251   1.020   0.743  1.00  0.00           H  
HETATM   60  H13 UNL     1      -9.326  -0.453   1.212  1.00  0.00           H  
HETATM   61  H14 UNL     1      -8.162  -0.263  -1.104  1.00  0.00           H  
HETATM   62  H15 UNL     1      -9.216   1.138  -1.462  1.00  0.00           H  
HETATM   63  H16 UNL     1      -8.177   2.417   0.444  1.00  0.00           H  
HETATM   64  H17 UNL     1      -7.173   2.073  -0.947  1.00  0.00           H  
HETATM   65  H18 UNL     1      -5.897   0.386   0.329  1.00  0.00           H  
HETATM   66  H19 UNL     1      -5.990   2.025   0.994  1.00  0.00           H  
HETATM   67  H20 UNL     1      -7.384  -0.581   1.882  1.00  0.00           H  
HETATM   68  H21 UNL     1      -7.816   0.939   2.696  1.00  0.00           H  
HETATM   69  H22 UNL     1      -5.292  -0.765   2.788  1.00  0.00           H  
HETATM   70  H23 UNL     1      -6.424  -0.285   4.030  1.00  0.00           H  
HETATM   71  H24 UNL     1      -4.476   0.724   4.591  1.00  0.00           H  
HETATM   72  H25 UNL     1      -5.723   1.946   4.213  1.00  0.00           H  
HETATM   73  H26 UNL     1      -3.586   2.698   3.914  1.00  0.00           H  
HETATM   74  H27 UNL     1      -4.385   2.863   2.373  1.00  0.00           H  
HETATM   75  H28 UNL     1      -1.960   2.192   2.354  1.00  0.00           H  
HETATM   76  H29 UNL     1      -2.316   0.798   3.361  1.00  0.00           H  
HETATM   77  H30 UNL     1      -1.725   0.064   1.264  1.00  0.00           H  
HETATM   78  H31 UNL     1      -3.421  -0.366   1.429  1.00  0.00           H  
HETATM   79  H32 UNL     1      -4.027   1.639  -0.105  1.00  0.00           H  
HETATM   80  H33 UNL     1      -2.284   1.885  -0.299  1.00  0.00           H  
HETATM   81  H34 UNL     1      -3.274   0.339  -2.027  1.00  0.00           H  
HETATM   82  H35 UNL     1      -3.732  -0.793  -0.694  1.00  0.00           H  
HETATM   83  H36 UNL     1       1.229   1.183  -0.630  1.00  0.00           H  
HETATM   84  H37 UNL     1       1.055  -0.376   0.193  1.00  0.00           H  
HETATM   85  H38 UNL     1       0.747  -1.478  -2.047  1.00  0.00           H  
HETATM   86  H39 UNL     1      -0.059   0.498  -3.352  1.00  0.00           H  
HETATM   87  H40 UNL     1       1.451  -0.236  -4.097  1.00  0.00           H  
HETATM   88  H41 UNL     1       3.415   3.408  -4.488  1.00  0.00           H  
HETATM   89  H42 UNL     1       3.182   2.513  -6.571  1.00  0.00           H  
HETATM   90  H43 UNL     1       3.533   1.031  -5.596  1.00  0.00           H  
HETATM   91  H44 UNL     1       2.180   1.093  -8.316  1.00  0.00           H  
HETATM   92  H45 UNL     1       3.909   0.490  -8.013  1.00  0.00           H  
HETATM   93  H46 UNL     1       2.704  -0.936  -6.212  1.00  0.00           H  
HETATM   94  H47 UNL     1       1.367  -0.739  -7.200  1.00  0.00           H  
HETATM   95  H48 UNL     1       5.263  -2.236  -2.487  1.00  0.00           H  
HETATM   96  H49 UNL     1       5.148  -2.585  -0.720  1.00  0.00           H  
HETATM   97  H50 UNL     1       5.065   0.119  -2.180  1.00  0.00           H  
HETATM   98  H51 UNL     1       6.522  -0.469  -1.381  1.00  0.00           H  
HETATM   99  H52 UNL     1       5.364   1.225  -0.044  1.00  0.00           H  
HETATM  100  H53 UNL     1       3.815   0.381  -0.140  1.00  0.00           H  
HETATM  101  H54 UNL     1       4.678  -1.480   1.245  1.00  0.00           H  
HETATM  102  H55 UNL     1       4.799   0.113   2.033  1.00  0.00           H  
HETATM  103  H56 UNL     1       7.105   0.411   1.220  1.00  0.00           H  
HETATM  104  H57 UNL     1       7.017  -1.202   0.462  1.00  0.00           H  
HETATM  105  H58 UNL     1       6.814  -2.349   2.618  1.00  0.00           H  
HETATM  106  H59 UNL     1       6.714  -0.824   3.513  1.00  0.00           H  
HETATM  107  H60 UNL     1       8.870  -0.177   2.616  1.00  0.00           H  
HETATM  108  H61 UNL     1       8.924  -1.705   3.651  1.00  0.00           H  
HETATM  109  H62 UNL     1       8.817  -3.079   1.445  1.00  0.00           H  
HETATM  110  H63 UNL     1       8.901  -1.583   0.529  1.00  0.00           H  
HETATM  111  H64 UNL     1      11.027  -2.856   0.706  1.00  0.00           H  
HETATM  112  H65 UNL     1      10.915  -2.851   2.457  1.00  0.00           H  
HETATM  113  H66 UNL     1      12.678  -1.469   1.483  1.00  0.00           H  
HETATM  114  H67 UNL     1      11.472  -0.491   0.532  1.00  0.00           H  
HETATM  115  H68 UNL     1      12.029  -0.461   3.554  1.00  0.00           H  
HETATM  116  H69 UNL     1      10.815   0.654   2.733  1.00  0.00           H  
HETATM  117  H70 UNL     1      12.517   1.404   1.228  1.00  0.00           H  
HETATM  118  H71 UNL     1      12.782   1.761   2.978  1.00  0.00           H  
HETATM  119  H72 UNL     1      14.918   0.792   2.529  1.00  0.00           H  
HETATM  120  H73 UNL     1      14.231  -0.212   1.160  1.00  0.00           H  
HETATM  121  H74 UNL     1      13.968  -0.722   2.850  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   79   80
CONECT   17   18   81   82
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   83   84
CONECT   22   23   32   85
CONECT   23   24   86   87
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   88
CONECT   28   29
CONECT   29   30   89   90
CONECT   30   31   91   92
CONECT   31   93   94
CONECT   32   33
CONECT   33   34   34   35
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

HMDB0029174
     RDKit          3D
3-Sn-phosphatidylethanolamine
121120  0  0  0  0  0  0  0  0999 V2000
  -14.4891   -1.6614    1.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5121   -0.7641    2.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4723   -0.1973    1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7029   -1.3130    0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6737   -0.7893   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7037    0.1033    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6997    0.5994   -0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6893    1.4982   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6291    1.0763    0.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9609    0.4774    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8542    0.1782    3.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0102    1.1988    3.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    2.0310    3.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694    1.4079    2.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660    0.5322    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857    1.1375    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -0.0165   -1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220   -0.5441   -0.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -1.7422   -1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    0.3793   -0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    0.1660   -0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -0.5151   -1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0412    0.2824   -3.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    1.5593   -3.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3702    2.4501   -4.5208 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.0168    3.0051   -4.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    3.7220   -4.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    1.5146   -5.9079 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    1.4860   -6.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851    0.6125   -7.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -0.7081   -7.2099 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -0.6588   -1.7856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -1.8110   -1.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496   -2.8967   -1.7895 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473   -1.8615   -1.5058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4228   -0.4870   -1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.2114   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1717   -0.5060    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897   -0.5990    1.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102   -1.2814    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6486   -1.2882    2.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331   -2.0199    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7067   -2.1654    1.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6233   -1.0313    1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6561   -0.0129    2.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8045    0.9691    2.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0619    0.1700    2.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4960   -1.5404    1.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5623   -1.3280    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1587   -2.7206    1.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0706   -1.3261    2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1061    0.0995    2.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8589    0.4930    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0027    0.3787    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2005   -1.9251    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4367   -1.9173   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0967   -1.5912   -0.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1811   -0.1091   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2515    1.0204    0.7434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3264   -0.4529    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1618   -0.2633   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2159    1.1378   -1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1766    2.4172    0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1731    2.0727   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    0.3863    0.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9899    2.0246    0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3842   -0.5808    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8164    0.9388    2.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2919   -0.7650    2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241   -0.2849    4.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4760    0.7239    4.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7227    1.9459    4.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    2.6980    3.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3849    2.8629    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9603    2.1918    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3160    0.7976    3.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    0.0636    1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209   -0.3662    1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0269    1.6395   -0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840    1.8850   -0.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2738    0.3395   -2.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -0.7929   -0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    1.1830   -0.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.3755    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -1.4779   -2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    0.4978   -3.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4505   -0.2356   -4.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    3.4078   -4.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1815    2.5129   -6.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    1.0310   -5.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    1.0926   -8.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    0.4900   -8.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044   -0.9360   -6.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3668   -0.7388   -7.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2632   -2.2360   -2.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476   -2.5847   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654    0.1194   -2.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5221   -0.4689   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639    1.2248   -0.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    0.3810   -0.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780   -1.4797    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    0.1133    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054    0.4115    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0167   -1.2024    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8139   -2.3491    2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7145   -0.8238    3.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8704   -0.1768    2.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9244   -1.7052    3.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8168   -3.0789    1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9012   -1.5826    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -2.8558    0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9149   -2.8508    2.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6782   -1.4686    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4716   -0.4906    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0288   -0.4614    3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8155    0.6540    2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5168    1.4044    1.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    1.7612    2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9179    0.7924    2.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2309   -0.2121    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9683   -0.7222    2.8499 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
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 25 28  1  0
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 37 38  1  0
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 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
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  7 61  1  0
  7 62  1  0
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 37100  1  0
 38101  1  0
 38102  1  0
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 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
2-Azaniumylethyl [(2R)-3-octadecanoyloxy-2-tetradecanoyloxypropyl] phosphate	HMDB
3PE	HMDB
(2-Aminoethoxy)[3-(octadecanoyloxy)-2-(tetradecanoyloxy)propoxy]phosphinate	HMDB

Chemical Formula

C₃₇H₇₄NO₈P

Average Molecular Weight

691.9591

Monoisotopic Molecular Weight

691.515204861

IUPAC Name

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

Traditional Name

2-aminoethoxy(3-(octadecanoyloxy)-2-(tetradecanoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]N([H])CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC

InChI Identifier

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

InChI Key

RFJQNULIDFTTLL-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
Fatty acyl
Alkyl phosphate
Amino acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organic oxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Hydrocarbon derivative
Primary amine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	8.7e-05 g/L	ALOGPS
logP	8.1	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	85.72 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
DarkChem	[M+H]+	270.015	31661259
DarkChem	[M-H]-	259.35	31661259
DeepCCS	[M+H]+	264.479	30932474
DeepCCS	[M-H]-	262.121	30932474
DeepCCS	[M-2H]-	295.007	30932474
DeepCCS	[M+Na]+	270.573	30932474
AllCCS	[M+H]+	277.4	32859911
AllCCS	[M+H-H2O]+	277.1	32859911
AllCCS	[M+NH4]+	277.6	32859911
AllCCS	[M+Na]+	277.7	32859911
AllCCS	[M-H]-	265.4	32859911
AllCCS	[M+Na-2H]-	270.1	32859911
AllCCS	[M+HCOO]-	275.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Sn-phosphatidylethanolamine	[H]N([H])CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	4034.5	Standard polar	33892256
3-Sn-phosphatidylethanolamine	[H]N([H])CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	4181.9	Standard non polar	33892256
3-Sn-phosphatidylethanolamine	[H]N([H])CCOP(O)(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC	4775.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Sn-phosphatidylethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4676.9	Semi standard non polar	33892256
3-Sn-phosphatidylethanolamine,1TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4352.1	Standard non polar	33892256
3-Sn-phosphatidylethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4791.7	Semi standard non polar	33892256
3-Sn-phosphatidylethanolamine,1TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4489.8	Standard non polar	33892256
3-Sn-phosphatidylethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4757.4	Semi standard non polar	33892256
3-Sn-phosphatidylethanolamine,2TMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4453.6	Standard non polar	33892256
3-Sn-phosphatidylethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	5134.0	Semi standard non polar	33892256
3-Sn-phosphatidylethanolamine,2TMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCC	4500.6	Standard non polar	33892256
3-Sn-phosphatidylethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4986.4	Semi standard non polar	33892256
3-Sn-phosphatidylethanolamine,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4435.7	Standard non polar	33892256
3-Sn-phosphatidylethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	5089.8	Semi standard non polar	33892256
3-Sn-phosphatidylethanolamine,1TBDMS,isomer #2	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCC	4600.7	Standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sn-phosphatidylethanolamine 10V, Negative-QTOF	splash10-0006-0030009000-7afb12c6b041105990c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sn-phosphatidylethanolamine 20V, Negative-QTOF	splash10-0006-0030009000-7afb12c6b041105990c6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sn-phosphatidylethanolamine 40V, Negative-QTOF	splash10-003u-0190303000-135217e3eb23caae22ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sn-phosphatidylethanolamine 10V, Positive-QTOF	splash10-0006-0000019000-9ed53d8418cab57ddd34	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sn-phosphatidylethanolamine 20V, Positive-QTOF	splash10-0udl-0011697000-2a7126832e1c5328a1f1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sn-phosphatidylethanolamine 40V, Positive-QTOF	splash10-0udi-0011693000-c77ae7c5971d8bc6285f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sn-phosphatidylethanolamine 10V, Positive-QTOF	splash10-03di-0000010900-bb7978dcbee6464346df	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sn-phosphatidylethanolamine 20V, Positive-QTOF	splash10-03k9-0000022900-6efdc1241c22750b2501	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Sn-phosphatidylethanolamine 40V, Positive-QTOF	splash10-00di-0101119100-d2d0f98e110799bce34b	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB111657

KNApSAcK ID

Not Available

Chemspider ID

7825683

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9546733

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
Jean E. Vance (2008). Thematic Review Series: Glycerolipids. Phosphatidylserine and phosphatidylethanolamine in mammalian cells: two metabolically related aminophospholipids. The Journal of Lipid Research, 49, 1377-1387..

Showing metabocard for 3-Sn-phosphatidylethanolamine (HMDB0029174)

MOL for HMDB0029174 (3-Sn-phosphatidylethanolamine)

3D MOL for HMDB0029174 (3-Sn-phosphatidylethanolamine)

3D SDF for HMDB0029174 (3-Sn-phosphatidylethanolamine)

3D-SDF for HMDB0029174 (3-Sn-phosphatidylethanolamine)

PDB for HMDB0029174 (3-Sn-phosphatidylethanolamine)

3D PDB for HMDB0029174 (3-Sn-phosphatidylethanolamine)

SMILES for HMDB0029174 (3-Sn-phosphatidylethanolamine)

INCHI for HMDB0029174 (3-Sn-phosphatidylethanolamine)

Structure for HMDB0029174 (3-Sn-phosphatidylethanolamine)

3D Structure for HMDB0029174 (3-Sn-phosphatidylethanolamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra