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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:04:55 UTC

Update Date

2021-09-26 23:18:15 UTC

HMDB ID

HMDB0260236

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine

Description

1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage. Based on a literature review very few articles have been published on 1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(7z-hexadecenoyl)-2-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-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-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-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


  Mrv1652309122102052D          

 56 55  0  0  0  0            999 V2000
    3.8526   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    2.2243    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0302    2.2243    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8552    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -0.2507    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0138    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.1743    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
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  2  25  -1  29   1
M  END

HMDB0260236
     RDKit          3D
1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-ph...
134133  0  0  0  0  0  0  0  0999 V2000
    2.6246   -6.6882   -3.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -5.4765   -3.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -4.5808   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -4.2183   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -3.3377   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -2.0392    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -1.6246    1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -0.2552    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.5682    2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    1.1352    3.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    1.1312    4.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.4409    5.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -0.5539    6.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -1.1982    7.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -0.6070    7.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -1.4394    8.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -1.0646    8.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -1.5738    7.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -0.9017    6.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -1.6303    5.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -1.4334    5.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -0.0267    5.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    0.6856    6.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343    0.4111    3.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    1.6950    3.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    2.6537    3.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    2.5362    2.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    2.5592    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929    2.7549    0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    2.3911   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    2.6763   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    2.5029   -2.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    2.7971   -4.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    2.6740   -4.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    1.3515   -5.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    1.2084   -4.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.1058   -4.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -0.5677   -3.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    0.3823   -3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    0.5523   -4.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    1.4852   -3.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    2.8370   -3.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    3.7680   -2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633    3.2270   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790    1.6828    2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7513    0.8811    1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1927    0.8652    0.7141 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3332    1.4600    1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188    1.7418   -0.7321 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.5191   -0.7251    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6170   -0.8018   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8108   -2.2594   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6852   -2.8440   -1.6471 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.9968   -3.0940   -3.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456   -4.0943   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -2.0310   -1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -7.5584   -2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -6.3779   -3.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -6.8820   -4.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -4.9874   -3.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -5.7985   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -4.2008   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456   -4.5551   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307   -3.9216    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -3.0810   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -1.3892   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -2.2597    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.2028    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -0.3567    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    0.7049    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    1.7226    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    0.6122    3.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0698    2.1893    4.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    0.8324    6.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -0.8989    5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5224   -0.9788    8.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6662   -2.2847    7.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    0.4279    8.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -2.5270    7.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147   -0.0083    8.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.6548    9.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -2.6744    7.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    0.1649    6.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -1.4818    4.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -2.7400    5.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864   -2.0723    4.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767   -1.7035    6.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129    2.1485    4.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    2.8408    4.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506    3.6787    3.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    1.3508   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    3.0595   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    1.9938   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    3.7436   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    3.2637   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.5150   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    3.8849   -4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    2.1765   -4.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    3.4214   -4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    3.0290   -5.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    0.4558   -5.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    2.0878   -4.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -0.0660   -5.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -0.8927   -5.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -1.5829   -3.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -0.6547   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -0.0520   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    1.3613   -2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -0.4566   -4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    0.9391   -5.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278    1.0851   -2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782    1.5958   -4.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    2.7511   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    3.2995   -3.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    3.9254   -3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    4.7251   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187    2.8299   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381    4.0374   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0268    2.3872   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    1.3260    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1161    2.7251    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5143   -0.1820   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5639   -0.4904   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6967   -2.3356   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -2.8259   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9635   -3.5842   -3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879   -3.7622   -3.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9195   -2.1469   -3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2515   -4.4502   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6222   -3.8283   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9168   -4.8286   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   -2.4239   -2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6851   -0.9742   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859   -2.1709   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
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 27 28  1  0
 28 29  2  0
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 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 25 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
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 47 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 53 56  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
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 10 71  1  0
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 17 80  1  0
 17 81  1  0
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 25 88  1  0
 26 89  1  0
 26 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 36102  1  0
 37103  1  0
 37104  1  0
 38105  1  0
 38106  1  0
 39107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 42113  1  0
 42114  1  0
 43115  1  0
 43116  1  0
 44117  1  0
 44118  1  0
 44119  1  0
 45120  1  0
 45121  1  0
 51122  1  0
 51123  1  0
 52124  1  0
 52125  1  0
 54126  1  0
 54127  1  0
 54128  1  0
 55129  1  0
 55130  1  0
 55131  1  0
 56132  1  0
 56133  1  0
 56134  1  0
M  CHG  2  49  -1  53   1
M  END


  Mrv1652309122102052D          

 56 55  0  0  0  0            999 V2000
    3.8526   -1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -1.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    2.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7105    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    2.2243    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   14.6802    2.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0302    2.2243    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.8552    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    0.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -0.2507    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0138    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8388   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    7.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    6.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    7.1743    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
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 20 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 50 49  1  4  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 53 52  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  CHG  2  25  -1  29   1
M  END
> <DATABASE_ID>
HMDB0260236

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-29,33,35,44H,6-7,9,11-13,15,17-19,22,25,30-32,34,36-43H2,1-5H3

> <INCHI_KEY>
LBKAWBGKYHQLFF-UHFFFAOYSA-N

> <FORMULA>
C46H78NO8P

> <MOLECULAR_WEIGHT>
804.103

> <EXACT_MASS>
803.546505474

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.61755426652894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[2-(docosa-4,7,10,13,16,19-hexaenoyloxy)-3-(hexadec-7-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
8.247756772528257

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.855057206396968

> <JCHEM_PKA_STRONGEST_BASIC>
-6.7458369678196926

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
251.28730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.16e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-(docosa-4,7,10,13,16,19-hexaenoyloxy)-3-(hexadec-7-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260236
     RDKit          3D
1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-ph...
134133  0  0  0  0  0  0  0  0999 V2000
    2.6246   -6.6882   -3.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -5.4765   -3.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -4.5808   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -4.2183   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -3.3377   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -2.0392    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -1.6246    1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -0.2552    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.5682    2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    1.1352    3.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    1.1312    4.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.4409    5.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -0.5539    6.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -1.1982    7.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -0.6070    7.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -1.4394    8.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -1.0646    8.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -1.5738    7.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -0.9017    6.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -1.6303    5.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -1.4334    5.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -0.0267    5.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    0.6856    6.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343    0.4111    3.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    1.6950    3.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    2.6537    3.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    2.5362    2.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    2.5592    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929    2.7549    0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    2.3911   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    2.6763   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6902    1.2084   -4.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.1058   -4.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -0.5677   -3.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    0.3823   -3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    0.5523   -4.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    1.4852   -3.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    2.8370   -3.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    3.7680   -2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633    3.2270   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6170   -0.8018   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8108   -2.2594   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6852   -2.8440   -1.6471 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.9968   -3.0940   -3.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456   -4.0943   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -2.0310   -1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7950   -6.8820   -4.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -4.9874   -3.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -5.7985   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -4.2008   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456   -4.5551   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307   -3.9216    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -3.0810   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -1.3892   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -2.2597    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.2028    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -0.3567    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    0.7049    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    1.7226    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    0.6122    3.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5372    0.8324    6.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0092   -0.8989    5.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6662   -2.2847    7.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081    0.4279    8.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5159   -2.5270    7.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147   -0.0083    8.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.6548    9.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -2.6744    7.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7278    0.1649    6.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -1.4818    4.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -2.7400    5.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864   -2.0723    4.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3767   -1.7035    6.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0129    2.1485    4.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9192    2.8408    4.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1506    3.6787    3.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    1.3508   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9057    3.0595   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    1.9938   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170    3.7436   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550    3.2637   -2.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    1.5150   -2.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7118    3.8849   -4.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    2.1765   -4.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    3.4214   -4.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5207    3.0290   -5.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    0.4558   -5.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759    2.0878   -4.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414   -0.0660   -5.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6371   -0.8927   -5.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3848   -1.5829   -3.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913   -0.6547   -2.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4907   -0.0520   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    1.3613   -2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6021   -0.4566   -4.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    0.9391   -5.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278    1.0851   -2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782    1.5958   -4.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    2.7511   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    3.2995   -3.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    3.9254   -3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    4.7251   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187    2.8299   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381    4.0374   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0268    2.3872   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    1.3260    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1161    2.7251    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5143   -0.1820   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5639   -0.4904   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6967   -2.3356   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -2.8259   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9635   -3.5842   -3.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1879   -3.7622   -3.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9195   -2.1469   -3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2515   -4.4502   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6222   -3.8283   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9168   -4.8286   -1.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   -2.4239   -2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6851   -0.9742   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8859   -2.1709   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  3
  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  2  3
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 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  2  3
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 25 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 47 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 53 55  1  0
 53 56  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  2 60  1  0
  2 61  1  0
  3 62  1  0
  4 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 18 82  1  0
 19 83  1  0
 20 84  1  0
 20 85  1  0
 21 86  1  0
 21 87  1  0
 25 88  1  0
 26 89  1  0
 26 90  1  0
 30 91  1  0
 30 92  1  0
 31 93  1  0
 31 94  1  0
 32 95  1  0
 32 96  1  0
 33 97  1  0
 33 98  1  0
 34 99  1  0
 34100  1  0
 35101  1  0
 36102  1  0
 37103  1  0
 37104  1  0
 38105  1  0
 38106  1  0
 39107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 41111  1  0
 41112  1  0
 42113  1  0
 42114  1  0
 43115  1  0
 43116  1  0
 44117  1  0
 44118  1  0
 44119  1  0
 45120  1  0
 45121  1  0
 51122  1  0
 51123  1  0
 52124  1  0
 52125  1  0
 54126  1  0
 54127  1  0
 54128  1  0
 55129  1  0
 55130  1  0
 55131  1  0
 56132  1  0
 56133  1  0
 56134  1  0
M  CHG  2  49  -1  53   1
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0       7.192  -3.548   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.525  -2.778   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.525  -1.238   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.859  -0.468   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.859   1.072   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.193   1.842   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.193   3.382   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.526   4.152   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.526   5.692   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.860   6.462   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      20.528  10.312   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      21.862   8.002   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.529   6.462   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.863   5.692   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      25.863   4.152   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      27.403   4.152   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      24.323   4.152   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0      25.863   2.612   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.529   1.842   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.529   0.302   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      23.196  -0.468   0.000  0.00  0.00           N+1
HETATM   30  C   UNK     0      22.426   0.866   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.966  -1.802   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.862  -1.238   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.863   8.772   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      27.197   6.462   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      28.530   8.772   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      32.532   8.002   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      33.865   8.772   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.199   8.002   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      35.199   6.462   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      36.533   5.692   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.866   6.462   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      39.200   5.692   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      40.534   6.462   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      40.534   8.002   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      41.867   8.772   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      41.867  10.312   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      40.534  11.082   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      40.534  12.622   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      39.200  13.392   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      37.866  12.622   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      36.533  13.392   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      35.199  12.622   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      33.865  13.392   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   33                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   20   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   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   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END

COMPND    HMDB0260236
HETATM    1  C1  UNL     1       2.625  -6.688  -3.462  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.455  -5.477  -3.078  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.647  -4.581  -2.194  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.007  -4.218  -0.967  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.129  -3.338  -0.187  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.698  -2.039   0.203  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.845  -1.625   1.440  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.442  -0.255   1.676  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.444   0.568   2.398  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.587   1.135   3.535  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.768   1.131   4.421  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.429   0.441   5.724  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.136  -0.554   6.228  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.723  -1.198   7.537  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.397  -0.607   7.948  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.406  -1.439   8.087  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.014  -1.065   8.478  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.895  -1.574   7.389  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.667  -0.902   6.567  1.00  0.00           C  
HETATM   20  C20 UNL     1      -2.457  -1.630   5.558  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.915  -1.433   5.550  1.00  0.00           C  
HETATM   22  C22 UNL     1      -4.315  -0.027   5.207  1.00  0.00           C  
HETATM   23  O1  UNL     1      -4.707   0.686   6.160  1.00  0.00           O  
HETATM   24  O2  UNL     1      -4.234   0.411   3.896  1.00  0.00           O  
HETATM   25  C23 UNL     1      -4.610   1.695   3.534  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.596   2.654   3.114  1.00  0.00           C  
HETATM   27  O3  UNL     1      -2.765   2.536   2.065  1.00  0.00           O  
HETATM   28  C25 UNL     1      -2.847   2.559   0.722  1.00  0.00           C  
HETATM   29  O4  UNL     1      -3.993   2.755   0.231  1.00  0.00           O  
HETATM   30  C26 UNL     1      -1.757   2.391  -0.278  1.00  0.00           C  
HETATM   31  C27 UNL     1      -2.219   2.676  -1.671  1.00  0.00           C  
HETATM   32  C28 UNL     1      -1.009   2.503  -2.609  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.403   2.797  -4.015  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.241   2.674  -4.944  1.00  0.00           C  
HETATM   35  C31 UNL     1       0.399   1.352  -5.025  1.00  0.00           C  
HETATM   36  C32 UNL     1       1.690   1.208  -4.734  1.00  0.00           C  
HETATM   37  C33 UNL     1       2.368  -0.106  -4.805  1.00  0.00           C  
HETATM   38  C34 UNL     1       2.984  -0.568  -3.535  1.00  0.00           C  
HETATM   39  C35 UNL     1       4.057   0.382  -3.037  1.00  0.00           C  
HETATM   40  C36 UNL     1       5.173   0.552  -4.007  1.00  0.00           C  
HETATM   41  C37 UNL     1       6.213   1.485  -3.463  1.00  0.00           C  
HETATM   42  C38 UNL     1       5.656   2.837  -3.153  1.00  0.00           C  
HETATM   43  C39 UNL     1       6.741   3.768  -2.636  1.00  0.00           C  
HETATM   44  C40 UNL     1       7.363   3.227  -1.383  1.00  0.00           C  
HETATM   45  C41 UNL     1      -5.879   1.683   2.689  1.00  0.00           C  
HETATM   46  O5  UNL     1      -5.751   0.881   1.586  1.00  0.00           O  
HETATM   47  P1  UNL     1      -7.193   0.865   0.714  1.00  0.00           P  
HETATM   48  O6  UNL     1      -8.333   1.460   1.493  1.00  0.00           O  
HETATM   49  O7  UNL     1      -6.919   1.742  -0.732  1.00  0.00           O1-
HETATM   50  O8  UNL     1      -7.519  -0.725   0.232  1.00  0.00           O  
HETATM   51  C42 UNL     1      -8.617  -0.802  -0.606  1.00  0.00           C  
HETATM   52  C43 UNL     1      -8.811  -2.259  -0.970  1.00  0.00           C  
HETATM   53  N1  UNL     1      -7.685  -2.844  -1.647  1.00  0.00           N1+
HETATM   54  C44 UNL     1      -7.997  -3.094  -3.054  1.00  0.00           C  
HETATM   55  C45 UNL     1      -7.346  -4.094  -0.974  1.00  0.00           C  
HETATM   56  C46 UNL     1      -6.496  -2.031  -1.638  1.00  0.00           C  
HETATM   57  H1  UNL     1       2.869  -7.558  -2.852  1.00  0.00           H  
HETATM   58  H2  UNL     1       1.556  -6.378  -3.345  1.00  0.00           H  
HETATM   59  H3  UNL     1       2.795  -6.882  -4.537  1.00  0.00           H  
HETATM   60  H4  UNL     1       3.797  -4.987  -3.996  1.00  0.00           H  
HETATM   61  H5  UNL     1       4.367  -5.798  -2.513  1.00  0.00           H  
HETATM   62  H6  UNL     1       1.704  -4.201  -2.587  1.00  0.00           H  
HETATM   63  H7  UNL     1       3.946  -4.555  -0.532  1.00  0.00           H  
HETATM   64  H8  UNL     1       1.731  -3.922   0.682  1.00  0.00           H  
HETATM   65  H9  UNL     1       1.227  -3.081  -0.833  1.00  0.00           H  
HETATM   66  H10 UNL     1       3.017  -1.389  -0.610  1.00  0.00           H  
HETATM   67  H11 UNL     1       2.546  -2.260   2.255  1.00  0.00           H  
HETATM   68  H12 UNL     1       3.588   0.203   0.692  1.00  0.00           H  
HETATM   69  H13 UNL     1       4.391  -0.357   2.205  1.00  0.00           H  
HETATM   70  H14 UNL     1       1.465   0.705   1.883  1.00  0.00           H  
HETATM   71  H15 UNL     1       1.697   1.723   3.933  1.00  0.00           H  
HETATM   72  H16 UNL     1       4.596   0.612   3.915  1.00  0.00           H  
HETATM   73  H17 UNL     1       4.070   2.189   4.671  1.00  0.00           H  
HETATM   74  H18 UNL     1       2.537   0.832   6.219  1.00  0.00           H  
HETATM   75  H19 UNL     1       5.009  -0.899   5.696  1.00  0.00           H  
HETATM   76  H20 UNL     1       4.522  -0.979   8.254  1.00  0.00           H  
HETATM   77  H21 UNL     1       3.666  -2.285   7.390  1.00  0.00           H  
HETATM   78  H22 UNL     1       2.308   0.428   8.122  1.00  0.00           H  
HETATM   79  H23 UNL     1       1.516  -2.527   7.921  1.00  0.00           H  
HETATM   80  H24 UNL     1      -0.115  -0.008   8.693  1.00  0.00           H  
HETATM   81  H25 UNL     1      -0.231  -1.655   9.389  1.00  0.00           H  
HETATM   82  H26 UNL     1      -0.868  -2.674   7.284  1.00  0.00           H  
HETATM   83  H27 UNL     1      -1.728   0.165   6.634  1.00  0.00           H  
HETATM   84  H28 UNL     1      -2.062  -1.482   4.525  1.00  0.00           H  
HETATM   85  H29 UNL     1      -2.284  -2.740   5.736  1.00  0.00           H  
HETATM   86  H30 UNL     1      -4.386  -2.072   4.790  1.00  0.00           H  
HETATM   87  H31 UNL     1      -4.377  -1.703   6.532  1.00  0.00           H  
HETATM   88  H32 UNL     1      -5.013   2.149   4.534  1.00  0.00           H  
HETATM   89  H33 UNL     1      -2.919   2.841   4.037  1.00  0.00           H  
HETATM   90  H34 UNL     1      -4.151   3.679   3.115  1.00  0.00           H  
HETATM   91  H35 UNL     1      -1.351   1.351  -0.270  1.00  0.00           H  
HETATM   92  H36 UNL     1      -0.906   3.059  -0.052  1.00  0.00           H  
HETATM   93  H37 UNL     1      -3.033   1.994  -1.958  1.00  0.00           H  
HETATM   94  H38 UNL     1      -2.517   3.744  -1.808  1.00  0.00           H  
HETATM   95  H39 UNL     1      -0.255   3.264  -2.278  1.00  0.00           H  
HETATM   96  H40 UNL     1      -0.545   1.515  -2.492  1.00  0.00           H  
HETATM   97  H41 UNL     1      -1.712   3.885  -4.054  1.00  0.00           H  
HETATM   98  H42 UNL     1      -2.260   2.177  -4.356  1.00  0.00           H  
HETATM   99  H43 UNL     1       0.571   3.421  -4.671  1.00  0.00           H  
HETATM  100  H44 UNL     1      -0.521   3.029  -5.990  1.00  0.00           H  
HETATM  101  H45 UNL     1      -0.152   0.456  -5.318  1.00  0.00           H  
HETATM  102  H46 UNL     1       2.276   2.088  -4.436  1.00  0.00           H  
HETATM  103  H47 UNL     1       3.141  -0.066  -5.615  1.00  0.00           H  
HETATM  104  H48 UNL     1       1.637  -0.893  -5.130  1.00  0.00           H  
HETATM  105  H49 UNL     1       3.385  -1.583  -3.695  1.00  0.00           H  
HETATM  106  H50 UNL     1       2.191  -0.655  -2.773  1.00  0.00           H  
HETATM  107  H51 UNL     1       4.491  -0.052  -2.105  1.00  0.00           H  
HETATM  108  H52 UNL     1       3.602   1.361  -2.800  1.00  0.00           H  
HETATM  109  H53 UNL     1       5.602  -0.457  -4.238  1.00  0.00           H  
HETATM  110  H54 UNL     1       4.842   0.939  -5.006  1.00  0.00           H  
HETATM  111  H55 UNL     1       6.728   1.085  -2.560  1.00  0.00           H  
HETATM  112  H56 UNL     1       6.978   1.596  -4.272  1.00  0.00           H  
HETATM  113  H57 UNL     1       4.943   2.751  -2.275  1.00  0.00           H  
HETATM  114  H58 UNL     1       5.111   3.300  -3.973  1.00  0.00           H  
HETATM  115  H59 UNL     1       7.552   3.925  -3.376  1.00  0.00           H  
HETATM  116  H60 UNL     1       6.257   4.725  -2.376  1.00  0.00           H  
HETATM  117  H61 UNL     1       6.619   2.830  -0.664  1.00  0.00           H  
HETATM  118  H62 UNL     1       7.938   4.037  -0.891  1.00  0.00           H  
HETATM  119  H63 UNL     1       8.027   2.387  -1.647  1.00  0.00           H  
HETATM  120  H64 UNL     1      -6.730   1.326   3.320  1.00  0.00           H  
HETATM  121  H65 UNL     1      -6.116   2.725   2.413  1.00  0.00           H  
HETATM  122  H66 UNL     1      -8.514  -0.182  -1.509  1.00  0.00           H  
HETATM  123  H67 UNL     1      -9.564  -0.490  -0.088  1.00  0.00           H  
HETATM  124  H68 UNL     1      -9.697  -2.336  -1.654  1.00  0.00           H  
HETATM  125  H69 UNL     1      -9.000  -2.826  -0.037  1.00  0.00           H  
HETATM  126  H70 UNL     1      -8.964  -3.584  -3.169  1.00  0.00           H  
HETATM  127  H71 UNL     1      -7.188  -3.762  -3.424  1.00  0.00           H  
HETATM  128  H72 UNL     1      -7.920  -2.147  -3.614  1.00  0.00           H  
HETATM  129  H73 UNL     1      -8.252  -4.450  -0.458  1.00  0.00           H  
HETATM  130  H74 UNL     1      -6.622  -3.828  -0.165  1.00  0.00           H  
HETATM  131  H75 UNL     1      -6.917  -4.829  -1.676  1.00  0.00           H  
HETATM  132  H76 UNL     1      -5.846  -2.424  -2.472  1.00  0.00           H  
HETATM  133  H77 UNL     1      -6.685  -0.974  -1.907  1.00  0.00           H  
HETATM  134  H78 UNL     1      -5.886  -2.171  -0.718  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3   60   61
CONECT    3    4    4   62
CONECT    4    5   63
CONECT    5    6   64   65
CONECT    6    7    7   66
CONECT    7    8   67
CONECT    8    9   68   69
CONECT    9   10   10   70
CONECT   10   11   71
CONECT   11   12   72   73
CONECT   12   13   13   74
CONECT   13   14   75
CONECT   14   15   76   77
CONECT   15   16   16   78
CONECT   16   17   79
CONECT   17   18   80   81
CONECT   18   19   19   82
CONECT   19   20   83
CONECT   20   21   84   85
CONECT   21   22   86   87
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   45   88
CONECT   26   27   89   90
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   91   92
CONECT   31   32   93   94
CONECT   32   33   95   96
CONECT   33   34   97   98
CONECT   34   35   99  100
CONECT   35   36   36  101
CONECT   36   37  102
CONECT   37   38  103  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44  117  118  119
CONECT   45   46  120  121
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   50   51
CONECT   51   52  122  123
CONECT   52   53  124  125
CONECT   53   54   55   56
CONECT   54  126  127  128
CONECT   55  129  130  131
CONECT   56  132  133  134
END

HMDB0260236
     RDKit          3D
1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-ph...
134133  0  0  0  0  0  0  0  0999 V2000
    2.6246   -6.6882   -3.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -5.4765   -3.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -4.5808   -2.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -4.2183   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -3.3377   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -2.0392    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -1.6246    1.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -0.2552    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.5682    2.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    1.1352    3.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679    1.1312    4.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    0.4409    5.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1360   -0.5539    6.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -1.1982    7.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -0.6070    7.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -1.4394    8.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137   -1.0646    8.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -1.5738    7.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6675   -0.9017    6.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -1.6303    5.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -1.4334    5.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3146   -0.0267    5.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7074    0.6856    6.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343    0.4111    3.8959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6097    1.6950    3.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5965    2.6537    3.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    2.5362    2.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466    2.5592    0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929    2.7549    0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    2.3911   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    2.6763   -1.6709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    2.5029   -2.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    2.7971   -4.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2407    2.6740   -4.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    1.3515   -5.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    1.2084   -4.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.1058   -4.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9835   -0.5677   -3.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    0.3823   -3.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    0.5523   -4.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128    1.4852   -3.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    2.8370   -3.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    3.7680   -2.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3633    3.2270   -1.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8790    1.6828    2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7513    0.8811    1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1927    0.8652    0.7141 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.3332    1.4600    1.4934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9188    1.7418   -0.7321 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.5191   -0.7251    0.2321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6170   -0.8018   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8108   -2.2594   -0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6852   -2.8440   -1.6471 N   0  0  0  0  0  4  0  0  0  0  0  0
   -7.9968   -3.0940   -3.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456   -4.0943   -0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4961   -2.0310   -1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -7.5584   -2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -6.3779   -3.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7950   -6.8820   -4.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -4.9874   -3.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668   -5.7985   -2.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7037   -4.2008   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456   -4.5551   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307   -3.9216    0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -3.0810   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171   -1.3892   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455   -2.2597    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5879    0.2028    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915   -0.3567    2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    0.7049    1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    1.7226    3.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    0.6122    3.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6662   -2.2847    7.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7278    1.0851   -2.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782    1.5958   -4.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433    2.7511   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    3.2995   -3.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    3.9254   -3.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2571    4.7251   -2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187    2.8299   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9381    4.0374   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0268    2.3872   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7297    1.3260    3.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1161    2.7251    2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5143   -0.1820   -1.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5639   -0.4904   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6967   -2.3356   -1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -2.8259   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9195   -2.1469   -3.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8859   -2.1709   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  49  -1  53   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₆H₇₈NO₈P

Average Molecular Weight

804.103

Monoisotopic Molecular Weight

803.546505474

IUPAC Name

(2-{[2-(docosa-4,7,10,13,16,19-hexaenoyloxy)-3-(hexadec-7-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[2-(docosa-4,7,10,13,16,19-hexaenoyloxy)-3-(hexadec-7-enoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC

InChI Identifier

InChI=1S/C46H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26-29,33,35,44H,6-7,9,11-13,15,17-19,22,25,30-32,34,36-43H2,1-5H3

InChI Key

LBKAWBGKYHQLFF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Amine
Organic salt
Hydrocarbon derivative
Organic cation
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	5.59	ALOGPS
logP	8.25	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	251.29 m³·mol⁻¹	ChemAxon
Polarizability	94.62 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
AllCCS	[M+H]+	290.522	32859911
AllCCS	[M+H-H2O]+	290.266	32859911
AllCCS	[M+Na]+	290.791	32859911
AllCCS	[M+NH4]+	290.734	32859911
AllCCS	[M-H]-	280.509	32859911
AllCCS	[M+Na-2H]-	285.963	32859911
AllCCS	[M+HCOO]-	291.936	32859911
DeepCCS	[M+H]+	270.669	30932474
DeepCCS	[M-H]-	268.844	30932474
DeepCCS	[M-2H]-	302.084	30932474
DeepCCS	[M+Na]+	276.274	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	8.46 minutes	32390414
Predicted by Siyang on May 30, 2022	39.7693 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.95 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5835.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	418.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	372.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	331.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1214.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2084.3 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	1121.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	265.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4310.9 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1306.4 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	3594.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1331.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	867.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	253.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	517.5 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	12.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	CCCCCCCCC=CCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	5879.8	Standard polar	33892256
1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	CCCCCCCCC=CCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	4583.3	Standard non polar	33892256
1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine	CCCCCCCCC=CCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC	5262.0	Semi standard non 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133025467

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-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine (HMDB0260236)

MOL for HMDB0260236 (1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine)

3D MOL for HMDB0260236 (1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine)

3D SDF for HMDB0260236 (1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine)

3D-SDF for HMDB0260236 (1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine)

PDB for HMDB0260236 (1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine)

3D PDB for HMDB0260236 (1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine)

SMILES for HMDB0260236 (1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine)

INCHI for HMDB0260236 (1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine)

Structure for HMDB0260236 (1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine)

3D Structure for HMDB0260236 (1-(7Z-Hexadecenoyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized