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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:10:56 UTC

Update Date

2021-09-26 22:51:23 UTC

HMDB ID

HMDB0243975

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine

Description

1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position. Based on a literature review very few articles have been published on 1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-o-hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine 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


  Mrv1533004241514132D          

 53 52  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730   10.3342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6480   10.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2980   10.3342    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4730   11.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874   12.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019   12.8092    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.3144   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164   13.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0466   11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0466   12.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7611   13.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7611   14.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4756   14.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4756   15.2842    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  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 19 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
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  2  24  -1  28   1
M  END

HMDB0243975
     RDKit          3D
1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine
135134  0  0  0  0  0  0  0  0999 V2000
   14.6772    3.9319    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2053    3.6507    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5121    2.3597    1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2265    2.1757    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2114    2.2310   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    1.9801   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4935    0.9486   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0575    0.7193   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8634    0.7576   -3.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979    1.6066   -4.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143    2.6701   -3.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542    2.5312   -3.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    2.4223   -2.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212    2.4290   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547    1.1801   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767    0.2374   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.9854   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -1.2389   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -1.4199   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -1.6570   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -1.9875   -1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -1.4947    0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -1.6513    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.2514    1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -0.0481    2.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -0.4197    2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -0.1840    3.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539    1.2118    3.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    2.2529    2.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417    2.3335    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7169    1.2745    1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1844    1.5842    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3866    2.8924    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6948    3.0271   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9489    4.4208   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4075    4.6761   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0850    3.6841   -2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5089    3.7689   -3.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1564    2.8823   -4.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1088    1.4187   -4.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7496    0.8027   -3.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -2.6033    2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -2.8084    3.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -3.9239    4.3936 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2940   -3.4123    5.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -3.8796    4.7399 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1387   -5.4549    4.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -6.0339    2.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -7.4339    2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -8.0250    1.4946 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2663   -7.0661    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -9.0913    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -8.6489    1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7041    3.0417   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1337    4.7929   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7883    4.2129    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326    4.5007    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1009    3.6944    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2121    1.5086    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3179    2.1848    2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626    1.1692    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4991    2.9418    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185    3.2862   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8961    1.5513   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0245    2.6494   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2266    0.2561   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8069   -0.3463   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    1.3981   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303   -0.0197   -3.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0532    1.4962   -5.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    2.8684   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    3.6323   -4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.5167   -4.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    2.3183   -2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    2.6577   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    3.2552   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    1.0588    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906    0.3717   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -0.9254    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -1.8945   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -2.1890    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -0.3998    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -2.2975   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252   -0.5142   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7821   -1.4417    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7216    0.2806    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5060    0.7809    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7526    1.5397    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1166    3.7788    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5128    2.9891    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9991    2.2602   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946    2.9774   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3820    4.4829   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5510    5.1398   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5551    5.6689   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9373    4.6457   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1487    3.8867   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9148    2.6506   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5554    4.8322   -4.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4018    3.4813   -3.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7686    3.1065   -5.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2642    3.1539   -4.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5750    0.9791   -5.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0292    1.0778   -4.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2176   -0.1714   -3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9592    0.4881   -2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5548    1.3980   -2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -2.2209    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -3.6012    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -5.4315    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -5.9331    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -7.4002    2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -8.1232    3.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -6.3969    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -7.6347   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -6.5313    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -9.9286    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -9.5201    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -8.7814    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -9.2427    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -7.8497    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -9.2328    2.8016 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
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 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
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 17 18  1  0
 18 19  1  0
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 40 41  1  0
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 31 98  1  0
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 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
 37111  1  0
 38112  1  0
 38113  1  0
 39114  1  0
 39115  1  0
 40116  1  0
 40117  1  0
 41118  1  0
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 41120  1  0
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 48123  1  0
 48124  1  0
 49125  1  0
 49126  1  0
 51127  1  0
 51128  1  0
 51129  1  0
 52130  1  0
 52131  1  0
 52132  1  0
 53133  1  0
 53134  1  0
 53135  1  0
M  CHG  2  46  -1  50   1
M  END


  Mrv1533004241514132D          

 53 52  0  0  0  0            999 V2000
   12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7559    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4704    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1849    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8993    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6138    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3283    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0427    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7572    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4717    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9006    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6151    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3296    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0440    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7585    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    9.5092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730   10.3342    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.6480   10.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2980   10.3342    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.4730   11.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874   12.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019   12.8092    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   28.3144   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4894   13.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164   13.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4730    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1874    9.0967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9019    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6164    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3309    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0453    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7598    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4743    9.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887    9.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1887   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9032   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6177   10.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322   10.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3322   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0466   11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0466   12.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7611   13.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7611   14.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4756   14.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4756   15.2842    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
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 13 14  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 19 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
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 44 43  1  4  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  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
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  2  24  -1  28   1
M  END
> <DATABASE_ID>
HMDB0243975

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3

> <INCHI_KEY>
DUUSFCFZBREELS-UHFFFAOYSA-N

> <FORMULA>
C44H82NO7P

> <MOLECULAR_WEIGHT>
768.114

> <EXACT_MASS>
767.582890982

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
95.25976509548403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3-(hexadecyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
8.825180008528257

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479243526

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001480159994

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
238.9809

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[3-(hexadecyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243975
     RDKit          3D
1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine
135134  0  0  0  0  0  0  0  0999 V2000
   14.6772    3.9319    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2053    3.6507    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5121    2.3597    1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2265    2.1757    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2114    2.2310   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    1.9801   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4935    0.9486   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0575    0.7193   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8634    0.7576   -3.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979    1.6066   -4.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143    2.6701   -3.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542    2.5312   -3.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    2.4223   -2.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212    2.4290   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547    1.1801   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767    0.2374   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.9854   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -1.2389   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -1.4199   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -1.6570   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -1.9875   -1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -1.4947    0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -1.6513    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.2514    1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -0.0481    2.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -0.4197    2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -0.1840    3.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539    1.2118    3.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    2.2529    2.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417    2.3335    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7169    1.2745    1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1844    1.5842    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3866    2.8924    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6948    3.0271   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9489    4.4208   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4075    4.6761   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0850    3.6841   -2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5089    3.7689   -3.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1564    2.8823   -4.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1088    1.4187   -4.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7496    0.8027   -3.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -2.6033    2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2940   -3.4123    5.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -3.8796    4.7399 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1387   -5.4549    4.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5734   -8.0250    1.4946 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2663   -7.0661    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -9.0913    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -8.6489    1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7041    3.0417   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1337    4.7929   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7883    4.2129    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326    4.5007    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1009    3.6944    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2121    1.5086    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3179    2.1848    2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626    1.1692    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4991    2.9418    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185    3.2862   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8961    1.5513   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0245    2.6494   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2266    0.2561   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8069   -0.3463   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    1.3981   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303   -0.0197   -3.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0532    1.4962   -5.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    2.8684   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    3.6323   -4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.5167   -4.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    2.3183   -2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    2.6577   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8180    3.2552   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    1.0588    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906    0.3717   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -0.9254    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170   -1.8945   -0.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -2.1890    0.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686   -0.3998    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -2.2975   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252   -0.5142   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021   -1.9845    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3763    0.0779    2.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    0.4689    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821   -1.4417    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.2925    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105   -0.6784    3.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8927   -0.7899    4.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8810    1.3624    4.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    1.4100    4.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207    2.2955    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    3.2607    3.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3143    3.3457    1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8173    2.4052    3.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1647    1.2589    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7216    0.2806    2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5060    0.7809    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7526    1.5397    2.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1166    3.7788    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5128    2.9891    0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9991    2.2602   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5946    2.9774   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3820    4.4829   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5510    5.1398   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5551    5.6689   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9373    4.6457   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1487    3.8867   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9148    2.6506   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5554    4.8322   -4.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4018    3.4813   -3.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7686    3.1065   -5.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2642    3.1539   -4.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5750    0.9791   -5.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0292    1.0778   -4.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2176   -0.1714   -3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9592    0.4881   -2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5548    1.3980   -2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -2.2209    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -3.6012    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -5.4315    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -5.9331    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -7.4002    2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -8.1232    3.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -6.3969    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300   -7.6347   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -6.5313    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -9.9286    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8962   -9.5201    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4453   -8.7814    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -9.2427    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -7.8497    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -9.2328    2.8016 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  2  3
 13 14  1  0
 14 15  1  0
 15 16  2  3
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 23 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 44 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 50 51  1  0
 50 52  1  0
 50 53  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  6 65  1  0
  7 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 16 78  1  0
 17 79  1  0
 17 80  1  0
 18 81  1  0
 18 82  1  0
 19 83  1  0
 19 84  1  0
 23 85  1  0
 24 86  1  0
 24 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 27 91  1  0
 28 92  1  0
 28 93  1  0
 29 94  1  0
 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 33102  1  0
 33103  1  0
 34104  1  0
 34105  1  0
 35106  1  0
 35107  1  0
 36108  1  0
 36109  1  0
 37110  1  0
 37111  1  0
 38112  1  0
 38113  1  0
 39114  1  0
 39115  1  0
 40116  1  0
 40117  1  0
 41118  1  0
 41119  1  0
 41120  1  0
 42121  1  0
 42122  1  0
 48123  1  0
 48124  1  0
 49125  1  0
 49126  1  0
 51127  1  0
 51128  1  0
 51129  1  0
 52130  1  0
 52131  1  0
 52132  1  0
 53133  1  0
 53134  1  0
 53135  1  0
M  CHG  2  46  -1  50   1
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      24.076  15.440   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.744  15.440   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      28.077  14.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.411  15.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.745  14.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      32.078  15.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      33.412  14.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      34.746  15.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      36.079  14.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      37.413  15.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.747  14.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      40.080  15.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      41.414  14.670   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.748  15.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.082  14.670   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      45.415  15.440   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      46.749  14.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      48.083  15.440   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      48.083  16.980   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      49.416  17.750   0.000  0.00  0.00           O+0
HETATM   22  P   UNK     0      49.416  19.290   0.000  0.00  0.00           P+0
HETATM   23  O   UNK     0      47.876  19.290   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      50.956  19.290   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      49.416  20.830   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      50.750  21.600   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      50.750  23.140   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      52.084  23.910   0.000  0.00  0.00           N+1
HETATM   29  C   UNK     0      52.854  22.577   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      51.314  25.244   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.417  24.680   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      49.416  14.670   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      50.750  15.440   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      50.750  16.980   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      52.084  14.670   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      53.417  15.440   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      54.751  14.670   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      56.085  15.440   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      57.418  14.670   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      58.752  15.440   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      58.752  16.980   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      60.086  17.750   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      60.086  19.290   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      61.419  20.060   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      62.753  19.290   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      64.087  20.060   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      64.087  21.600   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      65.420  22.370   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      65.420  23.910   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      66.754  24.680   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      66.754  26.220   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      68.088  26.990   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      68.088  28.530   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                                                       
CONECT   19   18   20   32                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   19   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   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

COMPND    HMDB0243975
HETATM    1  C1  UNL     1      14.677   3.932   0.183  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.205   3.651   1.571  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.512   2.360   1.791  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.227   2.176   1.090  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.211   2.231  -0.402  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.778   1.980  -0.806  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.493   0.949  -1.575  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.058   0.719  -1.960  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.863   0.758  -3.419  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.098   1.607  -4.077  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.314   2.670  -3.428  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.854   2.531  -3.602  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.012   2.422  -2.608  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.421   2.429  -1.205  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.055   1.180  -0.516  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.377   0.237  -1.150  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.057  -0.985  -0.385  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.620  -1.239  -0.186  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.762  -1.420  -1.402  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.355  -1.657  -0.868  1.00  0.00           C  
HETATM   21  O1  UNL     1      -0.605  -1.987  -1.567  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.153  -1.495   0.463  1.00  0.00           O  
HETATM   23  C21 UNL     1      -1.017  -1.651   1.245  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.315  -0.251   1.733  1.00  0.00           C  
HETATM   25  O3  UNL     1      -2.349  -0.048   2.551  1.00  0.00           O  
HETATM   26  C23 UNL     1      -3.611  -0.420   2.210  1.00  0.00           C  
HETATM   27  C24 UNL     1      -4.459  -0.184   3.474  1.00  0.00           C  
HETATM   28  C25 UNL     1      -4.354   1.212   3.888  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.764   2.253   2.932  1.00  0.00           C  
HETATM   30  C27 UNL     1      -6.142   2.333   2.452  1.00  0.00           C  
HETATM   31  C28 UNL     1      -6.717   1.275   1.595  1.00  0.00           C  
HETATM   32  C29 UNL     1      -8.184   1.584   1.270  1.00  0.00           C  
HETATM   33  C30 UNL     1      -8.387   2.892   0.593  1.00  0.00           C  
HETATM   34  C31 UNL     1      -7.695   3.027  -0.733  1.00  0.00           C  
HETATM   35  C32 UNL     1      -7.949   4.421  -1.312  1.00  0.00           C  
HETATM   36  C33 UNL     1      -9.407   4.676  -1.481  1.00  0.00           C  
HETATM   37  C34 UNL     1     -10.085   3.684  -2.433  1.00  0.00           C  
HETATM   38  C35 UNL     1      -9.509   3.769  -3.796  1.00  0.00           C  
HETATM   39  C36 UNL     1     -10.156   2.882  -4.782  1.00  0.00           C  
HETATM   40  C37 UNL     1     -10.109   1.419  -4.624  1.00  0.00           C  
HETATM   41  C38 UNL     1     -10.750   0.803  -3.439  1.00  0.00           C  
HETATM   42  C39 UNL     1      -0.791  -2.603   2.365  1.00  0.00           C  
HETATM   43  O4  UNL     1      -1.876  -2.808   3.156  1.00  0.00           O  
HETATM   44  P1  UNL     1      -1.594  -3.924   4.394  1.00  0.00           P  
HETATM   45  O5  UNL     1      -2.294  -3.412   5.631  1.00  0.00           O  
HETATM   46  O6  UNL     1       0.064  -3.880   4.740  1.00  0.00           O1-
HETATM   47  O7  UNL     1      -2.139  -5.455   4.063  1.00  0.00           O  
HETATM   48  C40 UNL     1      -1.625  -6.034   2.925  1.00  0.00           C  
HETATM   49  C41 UNL     1      -2.126  -7.434   2.697  1.00  0.00           C  
HETATM   50  N1  UNL     1      -1.573  -8.025   1.495  1.00  0.00           N1+
HETATM   51  C42 UNL     1      -1.266  -7.066   0.475  1.00  0.00           C  
HETATM   52  C43 UNL     1      -2.411  -9.091   0.977  1.00  0.00           C  
HETATM   53  C44 UNL     1      -0.305  -8.649   1.895  1.00  0.00           C  
HETATM   54  H1  UNL     1      14.704   3.042  -0.484  1.00  0.00           H  
HETATM   55  H2  UNL     1      14.134   4.793  -0.237  1.00  0.00           H  
HETATM   56  H3  UNL     1      15.788   4.213   0.272  1.00  0.00           H  
HETATM   57  H4  UNL     1      13.533   4.501   1.910  1.00  0.00           H  
HETATM   58  H5  UNL     1      15.101   3.694   2.261  1.00  0.00           H  
HETATM   59  H6  UNL     1      14.212   1.509   1.486  1.00  0.00           H  
HETATM   60  H7  UNL     1      13.318   2.185   2.892  1.00  0.00           H  
HETATM   61  H8  UNL     1      11.763   1.169   1.363  1.00  0.00           H  
HETATM   62  H9  UNL     1      11.499   2.942   1.503  1.00  0.00           H  
HETATM   63  H10 UNL     1      12.418   3.286  -0.719  1.00  0.00           H  
HETATM   64  H11 UNL     1      12.896   1.551  -0.894  1.00  0.00           H  
HETATM   65  H12 UNL     1      10.024   2.649  -0.453  1.00  0.00           H  
HETATM   66  H13 UNL     1      11.227   0.256  -1.944  1.00  0.00           H  
HETATM   67  H14 UNL     1       8.807  -0.346  -1.655  1.00  0.00           H  
HETATM   68  H15 UNL     1       8.424   1.398  -1.412  1.00  0.00           H  
HETATM   69  H16 UNL     1       9.430  -0.020  -3.982  1.00  0.00           H  
HETATM   70  H17 UNL     1       8.053   1.496  -5.168  1.00  0.00           H  
HETATM   71  H18 UNL     1       7.659   2.868  -2.412  1.00  0.00           H  
HETATM   72  H19 UNL     1       7.587   3.632  -4.008  1.00  0.00           H  
HETATM   73  H20 UNL     1       5.467   2.517  -4.625  1.00  0.00           H  
HETATM   74  H21 UNL     1       3.948   2.318  -2.819  1.00  0.00           H  
HETATM   75  H22 UNL     1       6.461   2.658  -1.004  1.00  0.00           H  
HETATM   76  H23 UNL     1       4.818   3.255  -0.689  1.00  0.00           H  
HETATM   77  H24 UNL     1       5.356   1.059   0.528  1.00  0.00           H  
HETATM   78  H25 UNL     1       4.091   0.372  -2.167  1.00  0.00           H  
HETATM   79  H26 UNL     1       4.543  -0.925   0.615  1.00  0.00           H  
HETATM   80  H27 UNL     1       4.517  -1.894  -0.865  1.00  0.00           H  
HETATM   81  H28 UNL     1       2.513  -2.189   0.402  1.00  0.00           H  
HETATM   82  H29 UNL     1       2.169  -0.400   0.416  1.00  0.00           H  
HETATM   83  H30 UNL     1       2.036  -2.297  -2.012  1.00  0.00           H  
HETATM   84  H31 UNL     1       1.725  -0.514  -2.032  1.00  0.00           H  
HETATM   85  H32 UNL     1      -1.902  -1.984   0.647  1.00  0.00           H  
HETATM   86  H33 UNL     1      -0.376   0.078   2.302  1.00  0.00           H  
HETATM   87  H34 UNL     1      -1.282   0.469   0.850  1.00  0.00           H  
HETATM   88  H35 UNL     1      -3.782  -1.442   1.879  1.00  0.00           H  
HETATM   89  H36 UNL     1      -3.963   0.292   1.425  1.00  0.00           H  
HETATM   90  H37 UNL     1      -5.411  -0.678   3.427  1.00  0.00           H  
HETATM   91  H38 UNL     1      -3.893  -0.790   4.285  1.00  0.00           H  
HETATM   92  H39 UNL     1      -4.881   1.362   4.893  1.00  0.00           H  
HETATM   93  H40 UNL     1      -3.261   1.410   4.204  1.00  0.00           H  
HETATM   94  H41 UNL     1      -4.021   2.295   2.069  1.00  0.00           H  
HETATM   95  H42 UNL     1      -4.516   3.261   3.443  1.00  0.00           H  
HETATM   96  H43 UNL     1      -6.314   3.346   1.957  1.00  0.00           H  
HETATM   97  H44 UNL     1      -6.817   2.405   3.372  1.00  0.00           H  
HETATM   98  H45 UNL     1      -6.165   1.259   0.628  1.00  0.00           H  
HETATM   99  H46 UNL     1      -6.722   0.281   2.003  1.00  0.00           H  
HETATM  100  H47 UNL     1      -8.506   0.781   0.560  1.00  0.00           H  
HETATM  101  H48 UNL     1      -8.753   1.540   2.210  1.00  0.00           H  
HETATM  102  H49 UNL     1      -8.117   3.779   1.195  1.00  0.00           H  
HETATM  103  H50 UNL     1      -9.513   2.989   0.465  1.00  0.00           H  
HETATM  104  H51 UNL     1      -7.999   2.260  -1.441  1.00  0.00           H  
HETATM  105  H52 UNL     1      -6.595   2.977  -0.514  1.00  0.00           H  
HETATM  106  H53 UNL     1      -7.382   4.483  -2.252  1.00  0.00           H  
HETATM  107  H54 UNL     1      -7.551   5.140  -0.569  1.00  0.00           H  
HETATM  108  H55 UNL     1      -9.555   5.669  -1.948  1.00  0.00           H  
HETATM  109  H56 UNL     1      -9.937   4.646  -0.536  1.00  0.00           H  
HETATM  110  H57 UNL     1     -11.149   3.887  -2.419  1.00  0.00           H  
HETATM  111  H58 UNL     1      -9.915   2.651  -2.011  1.00  0.00           H  
HETATM  112  H59 UNL     1      -9.555   4.832  -4.195  1.00  0.00           H  
HETATM  113  H60 UNL     1      -8.402   3.481  -3.792  1.00  0.00           H  
HETATM  114  H61 UNL     1      -9.769   3.106  -5.832  1.00  0.00           H  
HETATM  115  H62 UNL     1     -11.264   3.154  -4.910  1.00  0.00           H  
HETATM  116  H63 UNL     1     -10.575   0.979  -5.558  1.00  0.00           H  
HETATM  117  H64 UNL     1      -9.029   1.078  -4.676  1.00  0.00           H  
HETATM  118  H65 UNL     1     -11.218  -0.171  -3.810  1.00  0.00           H  
HETATM  119  H66 UNL     1      -9.959   0.488  -2.711  1.00  0.00           H  
HETATM  120  H67 UNL     1     -11.555   1.398  -2.996  1.00  0.00           H  
HETATM  121  H68 UNL     1       0.106  -2.221   2.942  1.00  0.00           H  
HETATM  122  H69 UNL     1      -0.460  -3.601   1.995  1.00  0.00           H  
HETATM  123  H70 UNL     1      -2.058  -5.431   2.065  1.00  0.00           H  
HETATM  124  H71 UNL     1      -0.528  -5.933   2.798  1.00  0.00           H  
HETATM  125  H72 UNL     1      -3.227  -7.400   2.556  1.00  0.00           H  
HETATM  126  H73 UNL     1      -1.850  -8.123   3.537  1.00  0.00           H  
HETATM  127  H74 UNL     1      -0.461  -6.397   0.816  1.00  0.00           H  
HETATM  128  H75 UNL     1      -0.830  -7.635  -0.383  1.00  0.00           H  
HETATM  129  H76 UNL     1      -2.160  -6.531   0.095  1.00  0.00           H  
HETATM  130  H77 UNL     1      -2.458  -9.929   1.732  1.00  0.00           H  
HETATM  131  H78 UNL     1      -1.896  -9.520   0.097  1.00  0.00           H  
HETATM  132  H79 UNL     1      -3.445  -8.781   0.783  1.00  0.00           H  
HETATM  133  H80 UNL     1       0.116  -9.243   1.052  1.00  0.00           H  
HETATM  134  H81 UNL     1       0.419  -7.850   2.131  1.00  0.00           H  
HETATM  135  H82 UNL     1      -0.491  -9.233   2.802  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7    7   65
CONECT    7    8   66
CONECT    8    9   67   68
CONECT    9   10   10   69
CONECT   10   11   70
CONECT   11   12   71   72
CONECT   12   13   13   73
CONECT   13   14   74
CONECT   14   15   75   76
CONECT   15   16   16   77
CONECT   16   17   78
CONECT   17   18   79   80
CONECT   18   19   81   82
CONECT   19   20   83   84
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   42   85
CONECT   24   25   86   87
CONECT   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  118  119  120
CONECT   42   43  121  122
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   47   48
CONECT   48   49  123  124
CONECT   49   50  125  126
CONECT   50   51   52   53
CONECT   51  127  128  129
CONECT   52  130  131  132
CONECT   53  133  134  135
END

HMDB0243975
     RDKit          3D
1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine
135134  0  0  0  0  0  0  0  0999 V2000
   14.6772    3.9319    0.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2053    3.6507    1.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5121    2.3597    1.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2265    2.1757    1.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2114    2.2310   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    1.9801   -0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4935    0.9486   -1.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0575    0.7193   -1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8634    0.7576   -3.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979    1.6066   -4.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143    2.6701   -3.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8542    2.5312   -3.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116    2.4223   -2.6077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4212    2.4290   -1.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0547    1.1801   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767    0.2374   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -0.9854   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205   -1.2389   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617   -1.4199   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -1.6570   -0.8685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6055   -1.9875   -1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534   -1.4947    0.4628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0170   -1.6513    1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.2514    1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -0.0481    2.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6111   -0.4197    2.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586   -0.1840    3.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539    1.2118    3.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    2.2529    2.9324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1417    2.3335    2.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7169    1.2745    1.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1844    1.5842    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3866    2.8924    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6948    3.0271   -0.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9489    4.4208   -1.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4075    4.6761   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0850    3.6841   -2.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5089    3.7689   -3.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1564    2.8823   -4.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1088    1.4187   -4.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7496    0.8027   -3.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905   -2.6033    2.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -2.8084    3.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -3.9239    4.3936 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.2940   -3.4123    5.6308 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0644   -3.8796    4.7399 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.1387   -5.4549    4.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6250   -6.0339    2.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -7.4339    2.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -8.0250    1.4946 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2663   -7.0661    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -9.0913    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052   -8.6489    1.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7041    3.0417   -0.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1337    4.7929   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7883    4.2129    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5326    4.5007    1.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1009    3.6944    2.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2121    1.5086    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3179    2.1848    2.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7626    1.1692    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4991    2.9418    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4185    3.2862   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8961    1.5513   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0245    2.6494   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2266    0.2561   -1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8069   -0.3463   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    1.3981   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303   -0.0197   -3.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0532    1.4962   -5.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6590    2.8684   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    3.6323   -4.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672    2.5167   -4.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    2.3183   -2.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4607    2.6577   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5750    0.9791   -5.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0292    1.0778   -4.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2176   -0.1714   -3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9592    0.4881   -2.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5548    1.3980   -2.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059   -2.2209    2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -3.6012    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -5.4315    2.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -5.9331    2.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2274   -7.4002    2.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -8.1232    3.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -6.3969    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4576   -9.9286    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1157   -9.2427    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -7.8497    2.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911   -9.2328    2.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  46  -1  50   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₈₂NO₇P

Average Molecular Weight

768.114

Monoisotopic Molecular Weight

767.582890982

IUPAC Name

(2-{[3-(hexadecyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[3-(hexadecyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

InChI Identifier

InChI=1S/C44H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-44(46)52-43(42-51-53(47,48)50-40-38-45(3,4)5)41-49-39-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h14,16,20,22,24-25,29,31,43H,6-13,15,17-19,21,23,26-28,30,32-42H2,1-5H3

InChI Key

DUUSFCFZBREELS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-alkyl,2-acylglycero-3-phosphocholines

Alternative Parents

Substituents

1-alkyl,2-acylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Glycerol ether
Organic phosphoric acid derivative
Phosphoric acid ester
Fatty acyl
Alkyl phosphate
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
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	6.09	ALOGPS
logP	8.83	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.12 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	238.98 m³·mol⁻¹	ChemAxon
Polarizability	95.26 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]+	275.604	30932474
DeepCCS	[M-H]-	273.267	30932474
DeepCCS	[M-2H]-	306.506	30932474
DeepCCS	[M+Na]+	281.516	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	40.3422 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.94 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5666.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	563.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	401.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	323.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1245.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2106.8 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	1351.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	301.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4324.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1200.8 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	3654.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1353.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	854.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	298.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	554.5 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	11.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	5235.5	Standard polar	33892256
1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	4479.9	Standard non polar	33892256
1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine	CCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC	4986.7	Semi 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 - 1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine 10V, Negative-QTOF	splash10-0udi-0000000090-707cc296d352c5f6c2ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine 20V, Negative-QTOF	splash10-0udi-0000000090-707cc296d352c5f6c2ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine 40V, Negative-QTOF	splash10-0udl-0009201910-3d6a38d72363bca9718e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine 10V, Positive-QTOF	splash10-014i-0000000900-744784855ba282b3b501	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine 20V, Positive-QTOF	splash10-014i-0000000900-744784855ba282b3b501	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine 40V, Positive-QTOF	splash10-00lr-1900340700-2b479cd8410ad0b9efa2	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2222

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine (HMDB0243975)

MOL for HMDB0243975 (1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine)

3D MOL for HMDB0243975 (1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine)

3D SDF for HMDB0243975 (1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine)

3D-SDF for HMDB0243975 (1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine)

PDB for HMDB0243975 (1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine)

3D PDB for HMDB0243975 (1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine)

SMILES for HMDB0243975 (1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine)

INCHI for HMDB0243975 (1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine)

Structure for HMDB0243975 (1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine)

3D Structure for HMDB0243975 (1-O-Hexadecyl-2-arachidonoyl-sn-glycero-3-phosphocholine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra