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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:30:37 UTC

Update Date

2021-09-26 23:11:40 UTC

HMDB ID

HMDB0256188

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Stearoyl-oleoyl-phosphatidyl ethanolamine

Description

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


  Mrv1652309112118302D          

 51 50  0  0  0  0            999 V2000
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   11.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   12.4776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.7894   12.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   12.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   13.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   14.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   14.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   12.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9025   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9025   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6170   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6170   14.9526    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
 42 41  1  4  0  0  0
 42 43  2  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

HMDB0256188
     RDKit          3D
Stearoyl-oleoyl-phosphatidyl ethanolamine
131130  0  0  0  0  0  0  0  0999 V2000
  -10.4440    1.8085   -5.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3017    1.2416   -4.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1979    2.0801   -3.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0752    1.4808   -2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9549    2.3080   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5449    2.3821   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0140    0.9946   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5769    1.1113    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9836   -0.1897    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5282   -0.5862    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5392    0.2351    3.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888    0.5439    3.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2528    1.2541    3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661    0.4539    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    1.3012    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    1.7321    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158    2.4940    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    1.5107    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.7439   -0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942    0.3328    0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -0.6536    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -0.7897    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -1.7899   -0.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007   -1.9125   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040   -1.0568   -2.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -3.1054   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -3.9497   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -3.2537    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082   -2.8307   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -2.0673    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888   -0.7711    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0745    0.0980    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4328    0.4894    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1173    1.4010    2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665    2.6977    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190    3.4826    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7247    3.8622    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6578    4.6081   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0936    3.8079   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540    2.5852   -1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648    1.7360   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4538    2.4845   -4.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -2.0324    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -2.4451    1.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -4.0183    1.7031 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4736   -4.4384    3.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -3.9833    1.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -5.0766    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -6.3310    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -7.2518   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -8.5707   -0.3927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6944    1.0808   -5.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0862    2.1271   -6.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9570    2.7453   -5.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3760    1.2318   -4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0163    0.2084   -4.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1441    2.0350   -2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5206    3.1176   -3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8435    0.4256   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1345    1.5240   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6424    1.9263   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2601    3.3714   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5458    2.9687    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9079    2.9089   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6135    0.5906    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0844    0.3480   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9778    1.4768   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5437    1.8942    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9282   -0.9049   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114   -1.6004    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0220    1.2254    2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2866   -0.2730    3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5639    1.2257    4.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390   -0.3844    4.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    2.1952    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465    1.6421    3.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -0.4547    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482    0.0847    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    2.2128    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    0.7746    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    0.8934    2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    2.5075    2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    3.3290    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    2.7845    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -0.4181   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.2281    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -0.9589    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -2.7757   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884   -3.7019   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -4.8490   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -4.2321   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -2.4706    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -4.0684    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   -3.7522   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920   -2.2644   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010   -2.6984    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824   -1.8940    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -0.9958    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -0.2250    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102   -0.3859    2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    1.0240    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0449   -0.4274    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4135    1.0275    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650    1.5108    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0647    0.8745    3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416    2.5265    2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8601    3.3587    3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    2.9773    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    4.4280    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3950    3.0048    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1120    4.5890    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9913    5.5120   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6464    5.0115   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2058    4.4612   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0199    3.5778   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    3.0022   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0966    1.9727   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    0.8951   -3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.2865   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    3.0205   -4.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126    1.7508   -5.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3606    3.1309   -4.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -2.0070   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -2.6863   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -3.9987    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -6.2447    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319   -6.8051    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -7.3346   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -6.8565   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -8.7282    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -8.7866   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
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 51131  1  0
M  END


  Mrv1652309112118302D          

 51 50  0  0  0  0            999 V2000
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   11.6526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   12.4776    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   30.7894   12.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.4394   12.4776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   13.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   14.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   14.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.0447   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7591   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4736   11.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.1881   11.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.9025   12.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9025   13.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6170   14.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.6170   14.9526    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
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 32  1  0  0  0  0
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 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
 42 41  1  4  0  0  0
 42 43  2  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>
HMDB0256188

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H80NO8P/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/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)

> <INCHI_KEY>
JQKOHRZNEOQNJE-UHFFFAOYSA-N

> <FORMULA>
C41H80NO8P

> <MOLECULAR_WEIGHT>
746.064

> <EXACT_MASS>
745.562155538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.44405666331059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[2-(octadec-9-enoyloxy)-3-(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.83

> <JCHEM_LOGP>
11.867268362470085

> <ALOGPS_LOGS>
-7.13

> <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>
210.5245

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.52e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2-(octadec-9-enoyloxy)-3-(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256188
     RDKit          3D
Stearoyl-oleoyl-phosphatidyl ethanolamine
131130  0  0  0  0  0  0  0  0999 V2000
  -10.4440    1.8085   -5.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3017    1.2416   -4.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1979    2.0801   -3.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0752    1.4808   -2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9549    2.3080   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5449    2.3821   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0140    0.9946   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9836   -0.1897    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5282   -0.5862    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5392    0.2351    3.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888    0.5439    3.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2528    1.2541    3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661    0.4539    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    1.3012    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    1.7321    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158    2.4940    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    1.5107    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.7439   -0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942    0.3328    0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -0.6536    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -0.7897    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -1.7899   -0.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007   -1.9125   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040   -1.0568   -2.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -3.1054   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -3.9497   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -3.2537    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082   -2.8307   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -2.0673    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888   -0.7711    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0745    0.0980    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4328    0.4894    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1173    1.4010    2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665    2.6977    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190    3.4826    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7247    3.8622    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6578    4.6081   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0936    3.8079   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540    2.5852   -1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648    1.7360   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4538    2.4845   -4.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -2.0324    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -2.4451    1.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -4.0183    1.7031 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4736   -4.4384    3.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -3.9833    1.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -5.0766    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -6.3310    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -7.2518   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -8.5707   -0.3927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6944    1.0808   -5.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0862    2.1271   -6.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9570    2.7453   -5.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3760    1.2318   -4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0163    0.2084   -4.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1441    2.0350   -2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5206    3.1176   -3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8435    0.4256   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1345    1.5240   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6424    1.9263   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2601    3.3714   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5458    2.9687    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9079    2.9089   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6135    0.5906    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0844    0.3480   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9778    1.4768   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5437    1.8942    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9282   -0.9049   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114   -1.6004    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0220    1.2254    2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2866   -0.2730    3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5639    1.2257    4.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390   -0.3844    4.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    2.1952    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465    1.6421    3.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -0.4547    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482    0.0847    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    2.2128    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    0.7746    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    0.8934    2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    2.5075    2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    3.3290    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6569    2.7845    2.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -0.4181   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581    0.2281    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -0.9589    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2160   -2.7757   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884   -3.7019   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383   -4.8490   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -4.2321   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2384   -2.4706    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9423   -4.0684    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5700   -3.7522   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920   -2.2644   -1.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1010   -2.6984    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8824   -1.8940    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292   -0.9958    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9545   -0.2250    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102   -0.3859    2.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    1.0240    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0449   -0.4274    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4135    1.0275    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1650    1.5108    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0647    0.8745    3.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3416    2.5265    2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8601    3.3587    3.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7931    2.9773    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    4.4280    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3950    3.0048    0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1120    4.5890    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9913    5.5120   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6464    5.0115   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2058    4.4612   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0199    3.5778   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    3.0022   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0966    1.9727   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    0.8951   -3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.2865   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    3.0205   -4.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126    1.7508   -5.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3606    3.1309   -4.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -2.0070   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -2.6863   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -3.9987    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -6.2447    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319   -6.8051    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -7.3346   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -6.8565   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -8.7282    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -8.7866   -1.2766 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      31.006  19.442   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.010  19.442   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      48.344  18.672   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      52.345  19.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      53.679  17.132   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      55.013  19.442   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      57.680  20.982   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      59.014  21.752   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      59.014  23.292   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      57.474  23.292   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      60.554  23.292   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      59.014  24.832   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      60.347  25.602   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      60.347  27.142   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      61.681  27.912   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      59.014  18.672   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      60.347  20.982   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      71.017  19.442   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      72.350  18.672   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      73.684  19.442   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      73.684  20.982   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      75.018  21.752   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      75.018  23.292   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      76.351  24.062   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      76.351  25.602   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      77.685  26.372   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      77.685  27.912   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    HMDB0256188
HETATM    1  C1  UNL     1     -10.444   1.809  -5.581  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.302   1.242  -4.496  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.198   2.080  -3.234  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.075   1.481  -2.142  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.955   2.308  -0.891  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.545   2.382  -0.383  1.00  0.00           C  
HETATM    7  C7  UNL     1     -10.014   0.995  -0.052  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.577   1.111   0.450  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.984  -0.190   0.800  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.528  -0.586   1.966  1.00  0.00           C  
HETATM   11  C11 UNL     1      -7.539   0.235   3.158  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.289   0.544   3.862  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.253   1.254   3.069  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.666   0.454   1.960  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.628   1.301   1.216  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.571   1.732   2.177  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.516   2.494   1.385  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.948   1.511   0.370  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.970   1.744  -0.860  1.00  0.00           O  
HETATM   20  O2  UNL     1      -0.394   0.333   0.808  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.170  -0.654   0.035  1.00  0.00           C  
HETATM   22  C20 UNL     1       1.626  -0.790   0.507  1.00  0.00           C  
HETATM   23  O3  UNL     1       2.329  -1.790  -0.119  1.00  0.00           O  
HETATM   24  C21 UNL     1       2.601  -1.913  -1.442  1.00  0.00           C  
HETATM   25  O4  UNL     1       2.204  -1.057  -2.251  1.00  0.00           O  
HETATM   26  C22 UNL     1       3.388  -3.105  -1.902  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.806  -3.950  -0.743  1.00  0.00           C  
HETATM   28  C24 UNL     1       4.709  -3.254   0.241  1.00  0.00           C  
HETATM   29  C25 UNL     1       6.008  -2.831  -0.365  1.00  0.00           C  
HETATM   30  C26 UNL     1       6.918  -2.067   0.552  1.00  0.00           C  
HETATM   31  C27 UNL     1       6.289  -0.771   0.928  1.00  0.00           C  
HETATM   32  C28 UNL     1       7.074   0.098   1.850  1.00  0.00           C  
HETATM   33  C29 UNL     1       8.433   0.489   1.379  1.00  0.00           C  
HETATM   34  C30 UNL     1       9.117   1.401   2.385  1.00  0.00           C  
HETATM   35  C31 UNL     1       8.366   2.698   2.556  1.00  0.00           C  
HETATM   36  C32 UNL     1       8.319   3.483   1.253  1.00  0.00           C  
HETATM   37  C33 UNL     1       9.725   3.862   0.824  1.00  0.00           C  
HETATM   38  C34 UNL     1       9.658   4.608  -0.477  1.00  0.00           C  
HETATM   39  C35 UNL     1       9.094   3.808  -1.621  1.00  0.00           C  
HETATM   40  C36 UNL     1       9.954   2.585  -1.871  1.00  0.00           C  
HETATM   41  C37 UNL     1       9.465   1.736  -3.015  1.00  0.00           C  
HETATM   42  C38 UNL     1       9.454   2.484  -4.313  1.00  0.00           C  
HETATM   43  C39 UNL     1      -0.419  -2.032   0.171  1.00  0.00           C  
HETATM   44  O5  UNL     1      -0.289  -2.445   1.486  1.00  0.00           O  
HETATM   45  P1  UNL     1      -0.891  -4.018   1.703  1.00  0.00           P  
HETATM   46  O6  UNL     1      -0.474  -4.438   3.102  1.00  0.00           O  
HETATM   47  O7  UNL     1      -2.569  -3.983   1.639  1.00  0.00           O  
HETATM   48  O8  UNL     1      -0.219  -5.077   0.585  1.00  0.00           O  
HETATM   49  C40 UNL     1      -0.772  -6.331   0.602  1.00  0.00           C  
HETATM   50  C41 UNL     1      -0.141  -7.252  -0.422  1.00  0.00           C  
HETATM   51  N1  UNL     1      -0.734  -8.571  -0.393  1.00  0.00           N  
HETATM   52  H1  UNL     1      -9.694   1.081  -5.919  1.00  0.00           H  
HETATM   53  H2  UNL     1     -11.086   2.127  -6.455  1.00  0.00           H  
HETATM   54  H3  UNL     1      -9.957   2.745  -5.216  1.00  0.00           H  
HETATM   55  H4  UNL     1     -12.376   1.232  -4.845  1.00  0.00           H  
HETATM   56  H5  UNL     1     -11.016   0.208  -4.236  1.00  0.00           H  
HETATM   57  H6  UNL     1     -10.144   2.035  -2.894  1.00  0.00           H  
HETATM   58  H7  UNL     1     -11.521   3.118  -3.369  1.00  0.00           H  
HETATM   59  H8  UNL     1     -11.843   0.426  -1.941  1.00  0.00           H  
HETATM   60  H9  UNL     1     -13.134   1.524  -2.527  1.00  0.00           H  
HETATM   61  H10 UNL     1     -12.642   1.926  -0.110  1.00  0.00           H  
HETATM   62  H11 UNL     1     -12.260   3.371  -1.117  1.00  0.00           H  
HETATM   63  H12 UNL     1     -10.546   2.969   0.580  1.00  0.00           H  
HETATM   64  H13 UNL     1      -9.908   2.909  -1.097  1.00  0.00           H  
HETATM   65  H14 UNL     1     -10.614   0.591   0.794  1.00  0.00           H  
HETATM   66  H15 UNL     1     -10.084   0.348  -0.931  1.00  0.00           H  
HETATM   67  H16 UNL     1      -7.978   1.477  -0.448  1.00  0.00           H  
HETATM   68  H17 UNL     1      -8.544   1.894   1.195  1.00  0.00           H  
HETATM   69  H18 UNL     1      -7.928  -0.905  -0.055  1.00  0.00           H  
HETATM   70  H19 UNL     1      -7.111  -1.600   2.046  1.00  0.00           H  
HETATM   71  H20 UNL     1      -8.022   1.225   2.904  1.00  0.00           H  
HETATM   72  H21 UNL     1      -8.287  -0.273   3.874  1.00  0.00           H  
HETATM   73  H22 UNL     1      -6.564   1.226   4.736  1.00  0.00           H  
HETATM   74  H23 UNL     1      -5.839  -0.384   4.358  1.00  0.00           H  
HETATM   75  H24 UNL     1      -5.666   2.195   2.618  1.00  0.00           H  
HETATM   76  H25 UNL     1      -4.446   1.642   3.770  1.00  0.00           H  
HETATM   77  H26 UNL     1      -4.108  -0.455   2.385  1.00  0.00           H  
HETATM   78  H27 UNL     1      -5.348   0.085   1.199  1.00  0.00           H  
HETATM   79  H28 UNL     1      -4.169   2.213   0.861  1.00  0.00           H  
HETATM   80  H29 UNL     1      -3.195   0.775   0.363  1.00  0.00           H  
HETATM   81  H30 UNL     1      -2.071   0.893   2.681  1.00  0.00           H  
HETATM   82  H31 UNL     1      -2.950   2.508   2.912  1.00  0.00           H  
HETATM   83  H32 UNL     1      -1.911   3.329   0.806  1.00  0.00           H  
HETATM   84  H33 UNL     1      -0.657   2.785   2.017  1.00  0.00           H  
HETATM   85  H34 UNL     1       0.180  -0.418  -1.063  1.00  0.00           H  
HETATM   86  H35 UNL     1       2.058   0.228   0.387  1.00  0.00           H  
HETATM   87  H36 UNL     1       1.525  -0.959   1.614  1.00  0.00           H  
HETATM   88  H37 UNL     1       4.216  -2.776  -2.533  1.00  0.00           H  
HETATM   89  H38 UNL     1       2.688  -3.702  -2.517  1.00  0.00           H  
HETATM   90  H39 UNL     1       4.338  -4.849  -1.107  1.00  0.00           H  
HETATM   91  H40 UNL     1       2.877  -4.232  -0.189  1.00  0.00           H  
HETATM   92  H41 UNL     1       4.238  -2.471   0.817  1.00  0.00           H  
HETATM   93  H42 UNL     1       4.942  -4.068   1.015  1.00  0.00           H  
HETATM   94  H43 UNL     1       6.570  -3.752  -0.694  1.00  0.00           H  
HETATM   95  H44 UNL     1       5.792  -2.264  -1.296  1.00  0.00           H  
HETATM   96  H45 UNL     1       7.101  -2.698   1.465  1.00  0.00           H  
HETATM   97  H46 UNL     1       7.882  -1.894   0.028  1.00  0.00           H  
HETATM   98  H47 UNL     1       5.329  -0.996   1.483  1.00  0.00           H  
HETATM   99  H48 UNL     1       5.954  -0.225   0.020  1.00  0.00           H  
HETATM  100  H49 UNL     1       7.110  -0.386   2.841  1.00  0.00           H  
HETATM  101  H50 UNL     1       6.452   1.024   1.996  1.00  0.00           H  
HETATM  102  H51 UNL     1       9.045  -0.427   1.252  1.00  0.00           H  
HETATM  103  H52 UNL     1       8.414   1.028   0.409  1.00  0.00           H  
HETATM  104  H53 UNL     1      10.165   1.511   2.114  1.00  0.00           H  
HETATM  105  H54 UNL     1       9.065   0.875   3.379  1.00  0.00           H  
HETATM  106  H55 UNL     1       7.342   2.526   2.890  1.00  0.00           H  
HETATM  107  H56 UNL     1       8.860   3.359   3.306  1.00  0.00           H  
HETATM  108  H57 UNL     1       7.793   2.977   0.444  1.00  0.00           H  
HETATM  109  H58 UNL     1       7.785   4.428   1.489  1.00  0.00           H  
HETATM  110  H59 UNL     1      10.395   3.005   0.731  1.00  0.00           H  
HETATM  111  H60 UNL     1      10.112   4.589   1.597  1.00  0.00           H  
HETATM  112  H61 UNL     1       8.991   5.512  -0.334  1.00  0.00           H  
HETATM  113  H62 UNL     1      10.646   5.011  -0.789  1.00  0.00           H  
HETATM  114  H63 UNL     1       9.206   4.461  -2.536  1.00  0.00           H  
HETATM  115  H64 UNL     1       8.020   3.578  -1.535  1.00  0.00           H  
HETATM  116  H65 UNL     1      10.959   3.002  -2.187  1.00  0.00           H  
HETATM  117  H66 UNL     1      10.097   1.973  -0.981  1.00  0.00           H  
HETATM  118  H67 UNL     1      10.212   0.895  -3.097  1.00  0.00           H  
HETATM  119  H68 UNL     1       8.470   1.286  -2.848  1.00  0.00           H  
HETATM  120  H69 UNL     1       8.512   3.020  -4.472  1.00  0.00           H  
HETATM  121  H70 UNL     1       9.613   1.751  -5.139  1.00  0.00           H  
HETATM  122  H71 UNL     1      10.361   3.131  -4.330  1.00  0.00           H  
HETATM  123  H72 UNL     1      -1.459  -2.007  -0.198  1.00  0.00           H  
HETATM  124  H73 UNL     1       0.199  -2.686  -0.501  1.00  0.00           H  
HETATM  125  H74 UNL     1      -2.927  -3.999   2.558  1.00  0.00           H  
HETATM  126  H75 UNL     1      -1.839  -6.245   0.307  1.00  0.00           H  
HETATM  127  H76 UNL     1      -0.632  -6.805   1.599  1.00  0.00           H  
HETATM  128  H77 UNL     1       0.950  -7.335  -0.292  1.00  0.00           H  
HETATM  129  H78 UNL     1      -0.280  -6.856  -1.462  1.00  0.00           H  
HETATM  130  H79 UNL     1      -1.262  -8.728   0.472  1.00  0.00           H  
HETATM  131  H80 UNL     1      -1.248  -8.787  -1.277  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   10   69
CONECT   10   11   70
CONECT   11   12   71   72
CONECT   12   13   73   74
CONECT   13   14   75   76
CONECT   14   15   77   78
CONECT   15   16   79   80
CONECT   16   17   81   82
CONECT   17   18   83   84
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   43   85
CONECT   22   23   86   87
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35  104  105
CONECT   35   36  106  107
CONECT   36   37  108  109
CONECT   37   38  110  111
CONECT   38   39  112  113
CONECT   39   40  114  115
CONECT   40   41  116  117
CONECT   41   42  118  119
CONECT   42  120  121  122
CONECT   43   44  123  124
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   47  125
CONECT   48   49
CONECT   49   50  126  127
CONECT   50   51  128  129
CONECT   51  130  131
END

HMDB0256188
     RDKit          3D
Stearoyl-oleoyl-phosphatidyl ethanolamine
131130  0  0  0  0  0  0  0  0999 V2000
  -10.4440    1.8085   -5.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3017    1.2416   -4.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1979    2.0801   -3.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0752    1.4808   -2.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9549    2.3080   -0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5449    2.3821   -0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0140    0.9946   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5769    1.1113    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9836   -0.1897    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5282   -0.5862    1.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5392    0.2351    3.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2888    0.5439    3.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2528    1.2541    3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6661    0.4539    1.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    1.3012    1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5712    1.7321    2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158    2.4940    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9484    1.5107    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.7439   -0.8597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3942    0.3328    0.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -0.6536    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -0.7897    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290   -1.7899   -0.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6007   -1.9125   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2040   -1.0568   -2.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -3.1054   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8057   -3.9497   -0.7433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7093   -3.2537    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0082   -2.8307   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178   -2.0673    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888   -0.7711    0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0745    0.0980    1.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4328    0.4894    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1173    1.4010    2.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665    2.6977    2.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3190    3.4826    1.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7247    3.8622    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6578    4.6081   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0936    3.8079   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9540    2.5852   -1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648    1.7360   -3.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4538    2.4845   -4.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195   -2.0324    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2889   -2.4451    1.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914   -4.0183    1.7031 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.4736   -4.4384    3.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -3.9833    1.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192   -5.0766    0.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -6.3310    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -7.2518   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -8.5707   -0.3927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6944    1.0808   -5.9186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0862    2.1271   -6.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9570    2.7453   -5.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3760    1.2318   -4.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0163    0.2084   -4.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1441    2.0350   -2.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5206    3.1176   -3.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8435    0.4256   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1345    1.5240   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6424    1.9263   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2601    3.3714   -1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5458    2.9687    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9079    2.9089   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6135    0.5906    0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0844    0.3480   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9778    1.4768   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5437    1.8942    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9282   -0.9049   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1114   -1.6004    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0220    1.2254    2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2866   -0.2730    3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5639    1.2257    4.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8390   -0.3844    4.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6661    2.1952    2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4465    1.6421    3.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -0.4547    2.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482    0.0847    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1690    2.2128    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    0.7746    0.3635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0708    0.8934    2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    2.5075    2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9112    3.3290    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9913    5.5120   -0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6464    5.0115   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2058    4.4612   -2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0199    3.5778   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9585    3.0022   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0966    1.9727   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    0.8951   -3.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.2865   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115    3.0205   -4.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126    1.7508   -5.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3606    3.1309   -4.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -2.0070   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -2.6863   -0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -3.9987    2.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -6.2447    0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319   -6.8051    1.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9502   -7.3346   -0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -6.8565   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624   -8.7282    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2481   -8.7866   -1.2766 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
(2-Aminoethoxy)[2-(octadec-9-enoyloxy)-3-(octadecanoyloxy)propoxy]phosphinate	HMDB

Chemical Formula

C₄₁H₈₀NO₈P

Average Molecular Weight

746.064

Monoisotopic Molecular Weight

745.562155538

IUPAC Name

(2-aminoethoxy)[2-(octadec-9-enoyloxy)-3-(octadecanoyloxy)propoxy]phosphinic acid

Traditional Name

2-aminoethoxy(2-(octadec-9-enoyloxy)-3-(octadecanoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1S/C41H80NO8P/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/h18,20,39H,3-17,19,21-38,42H2,1-2H3,(H,45,46)

InChI Key

JQKOHRZNEOQNJE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphoethanolamines

Direct Parent

Phosphatidylethanolamines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

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	8.83	ALOGPS
logP	11.87	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	42	ChemAxon
Refractivity	210.52 m³·mol⁻¹	ChemAxon
Polarizability	93.44 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]+	280.444	30932474
DeepCCS	[M-H]-	278.048	30932474
DeepCCS	[M-2H]-	310.93	30932474
DeepCCS	[M+Na]+	286.485	30932474
AllCCS	[M+H]+	287.3	32859911
AllCCS	[M+H-H2O]+	287.2	32859911
AllCCS	[M+NH4]+	287.3	32859911
AllCCS	[M+Na]+	287.3	32859911
AllCCS	[M-H]-	276.0	32859911
AllCCS	[M+Na-2H]-	281.7	32859911
AllCCS	[M+HCOO]-	288.0	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	31.1916 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.74 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4881.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	354.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	350.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	197.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1018.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1626.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1204.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	498.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3214.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1073.3 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2715.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1267.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	691.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	502.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	520.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Stearoyl-oleoyl-phosphatidyl ethanolamine	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	4693.8	Standard polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	4677.8	Standard non polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine	CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC	5246.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Stearoyl-oleoyl-phosphatidyl ethanolamine,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C	5193.0	Semi standard non polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C	4607.5	Standard non polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C	6958.4	Standard polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,1TMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C	5285.9	Semi standard non polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,1TMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C	4769.4	Standard non polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,1TMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C	6703.7	Standard polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C	5211.5	Semi standard non polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C	4724.5	Standard non polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,2TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C	5673.5	Standard polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,2TMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	5578.3	Semi standard non polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,2TMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	4767.4	Standard non polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,2TMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C	6348.9	Standard polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C	5464.5	Semi standard non polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C	4682.9	Standard non polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C	6896.9	Standard polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,1TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C	5564.4	Semi standard non polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,1TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C	4866.7	Standard non polar	33892256
Stearoyl-oleoyl-phosphatidyl ethanolamine,1TBDMS,isomer #2	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C	6581.6	Standard polar	33892256

Spectra

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

21238024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25201992

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Stearoyl-oleoyl-phosphatidyl ethanolamine (HMDB0256188)

MOL for HMDB0256188 (Stearoyl-oleoyl-phosphatidyl ethanolamine)

3D MOL for HMDB0256188 (Stearoyl-oleoyl-phosphatidyl ethanolamine)

3D SDF for HMDB0256188 (Stearoyl-oleoyl-phosphatidyl ethanolamine)

3D-SDF for HMDB0256188 (Stearoyl-oleoyl-phosphatidyl ethanolamine)

PDB for HMDB0256188 (Stearoyl-oleoyl-phosphatidyl ethanolamine)

3D PDB for HMDB0256188 (Stearoyl-oleoyl-phosphatidyl ethanolamine)

SMILES for HMDB0256188 (Stearoyl-oleoyl-phosphatidyl ethanolamine)

INCHI for HMDB0256188 (Stearoyl-oleoyl-phosphatidyl ethanolamine)

Structure for HMDB0256188 (Stearoyl-oleoyl-phosphatidyl ethanolamine)

3D Structure for HMDB0256188 (Stearoyl-oleoyl-phosphatidyl ethanolamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized