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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (77)transporters (1) Show 78 proteins XML

enzymes (77)transporters (1) Show 78 proteins

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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:28:28 UTC

Update Date

2022-03-06 23:24:15 UTC

HMDB ID

HMDB0256157

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PC(17:2(9Z,12Z)/0:0)

Description

PC(17:2(9Z,12Z)/0:0) is a phosphatidylchloline (PC). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylcholines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PC(17:2(9Z,12Z)/0:0), in particular, consists of two 9Z,12Z-heptadecadienoyl chains at positions C-1 and C-2. In E. coli, PCs can be found in the integral component of the cell outer membrane. They are hydrolyzed by Phospholipases to a 2-acylglycerophosphocholine and a carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pc(17:2(9z,12z)/0:0) is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically PC(17:2(9Z,12Z)/0:0) 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

  Mrv1652309112118282D          

 34 33  0  0  0  0            999 V2000
    1.9007   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -3.9849    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881   -3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.1901   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -3.9849    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.0480   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7460   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -2.7474    0.0000 O   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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  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  2  0  0  0  0
 17 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  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 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
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2  26  -1  30   1
M  END

HMDB0256157
     RDKit          3D
PC(17:2(9Z,12Z)/0:0)
 82 81  0  0  0  0  0  0  0  0999 V2000
   11.3285    2.8501   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7447    2.1981   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4019    0.8677   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7986    0.2089    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4106   -0.2150    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -0.1186   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882   -0.5623   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -1.0719    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.5637    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.5740    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    0.1121    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -0.3442    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -0.7698    2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -1.9203    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -1.9863   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -0.9060   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -0.8524   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.6621    0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    0.0650   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.2620   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -0.9019   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -2.0459   -1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172   -0.6672   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140   -1.7135   -2.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5647   -1.5267   -2.4048 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1276   -1.4008   -3.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3842   -2.8339   -1.6906 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.9530   -0.0804   -1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1004   -0.2269   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3764    1.0982   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5505    1.0616    0.6741 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.3819    2.2079    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2017    1.1210    2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3555   -0.1207    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3556    3.2199   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4248    2.0680   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7251    3.7010   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    2.1782   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0445    2.9173    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4925    1.0429    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3051    0.2087   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8580    0.8873    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4630   -0.6648    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -0.6335    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3081    0.2281   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642   -1.3509   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828    0.3164   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4367   -1.9432    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -1.0391    2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.0684    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995    1.3537    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -0.7100    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    0.9436    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201   -1.2065    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177    0.4581    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.1766    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -0.9116    3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -2.8132    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -2.2669    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -2.9211   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -2.2807   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.1021   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -1.1520   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    0.3621   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    1.2152   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -1.0028   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.8363   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    0.2201   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213   -0.3708   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9245   -0.4970   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9256   -1.0456   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4874    1.8602   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5202    1.4203    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5678    2.2740   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9538    3.1425    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3765    2.0205    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4589    1.9304    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1016    1.2778    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7327    0.1749    2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2258   -0.0451    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8009   -1.0338    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7163   -0.1797   -0.5991 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  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  CHG  2  27  -1  31   1
M  END

  Mrv1652309112118282D          

 34 33  0  0  0  0            999 V2000
    1.9007   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3296   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7586   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4730   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0454   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7599   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4743   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1888   -4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6177   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0467   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7612   -3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4756   -3.9849    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.0631   -4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8881   -3.2704    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.1901   -4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9046   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6190   -4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3335   -3.9849    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   19.0480   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7460   -4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9210   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3322   -2.7474    0.0000 O   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
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  4  0  0  0
  8  9  2  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  2  0  0  0  0
 17 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  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 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
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2  26  -1  30   1
M  END
> <DATABASE_ID>
HMDB0256157

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h8-9,11-12,24,27H,5-7,10,13-23H2,1-4H3

> <INCHI_KEY>
GYPQKMKDLBCBMB-UHFFFAOYSA-N

> <FORMULA>
C25H48NO7P

> <MOLECULAR_WEIGHT>
505.633

> <EXACT_MASS>
505.316839888

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
58.565465459622146

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3-(heptadeca-9,12-dienoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
0.9134678285282546

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
149.10789999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[3-(heptadeca-9,12-dienoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256157
     RDKit          3D
PC(17:2(9Z,12Z)/0:0)
 82 81  0  0  0  0  0  0  0  0999 V2000
   11.3285    2.8501   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7447    2.1981   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4019    0.8677   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7986    0.2089    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4106   -0.2150    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -0.1186   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882   -0.5623   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -1.0719    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.5637    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.5740    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    0.1121    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -0.3442    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -0.7698    2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -1.9203    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -1.9863   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -0.9060   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -0.8524   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.6621    0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    0.0650   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.2620   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -0.9019   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -2.0459   -1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172   -0.6672   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140   -1.7135   -2.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5647   -1.5267   -2.4048 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1276   -1.4008   -3.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3842   -2.8339   -1.6906 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.9530   -0.0804   -1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1004   -0.2269   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3764    1.0982   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5505    1.0616    0.6741 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.3819    2.2079    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2017    1.1210    2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3555   -0.1207    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3556    3.2199   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4248    2.0680   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7251    3.7010   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    2.1782   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0445    2.9173    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4925    1.0429    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3051    0.2087   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8580    0.8873    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4630   -0.6648    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -0.6335    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3081    0.2281   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642   -1.3509   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828    0.3164   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4367   -1.9432    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -1.0391    2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.0684    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995    1.3537    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -0.7100    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    0.9436    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201   -1.2065    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177    0.4581    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.1766    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -0.9116    3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -2.8132    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -2.2669    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -2.9211   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -2.2807   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.1021   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -1.1520   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    0.3621   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    1.2152   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -1.0028   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.8363   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    0.2201   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213   -0.3708   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9245   -0.4970   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9256   -1.0456   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4874    1.8602   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5202    1.4203    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5678    2.2740   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9538    3.1425    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3765    2.0205    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4589    1.9304    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1016    1.2778    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7327    0.1749    2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2258   -0.0451    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8009   -1.0338    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7163   -0.1797   -0.5991 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  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  CHG  2  27  -1  31   1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.548  -0.508   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.548  -2.048   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.882  -2.818   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.882  -4.358   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.215  -5.128   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.215  -6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.549  -7.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.883  -6.668   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.216  -7.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.550  -6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.884  -7.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.217  -6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.551  -7.438   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.885  -6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.218  -7.438   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.552  -6.668   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.886  -7.438   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.886  -8.978   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      22.219  -6.668   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      23.553  -7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.887  -6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.220  -7.438   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      27.554  -6.668   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      28.888  -7.438   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      28.118  -8.772   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      29.658  -6.105   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      30.222  -8.208   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      31.555  -7.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      32.889  -8.208   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      34.223  -7.438   0.000  0.00  0.00           N+1
HETATM   31  C   UNK     0      35.556  -6.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.993  -8.772   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.453  -6.105   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      24.887  -5.128   0.000  0.00  0.00           O+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   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   21                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

COMPND    HMDB0256157
HETATM    1  C1  UNL     1      11.329   2.850  -1.584  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.745   2.198  -0.338  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.402   0.868  -0.075  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.799   0.209   1.104  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.411  -0.215   0.872  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.826  -0.119  -0.293  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.388  -0.562  -0.493  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.899  -1.072   0.794  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.885  -0.564   1.434  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.103   0.574   0.959  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.641   0.112   0.757  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.109  -0.344   2.067  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.684  -0.770   2.073  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.229  -1.920   1.298  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.337  -1.986  -0.161  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.684  -0.906  -0.962  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.813  -0.852  -0.731  1.00  0.00           C  
HETATM   18  O1  UNL     1      -1.355  -1.662   0.059  1.00  0.00           O  
HETATM   19  O2  UNL     1      -1.593   0.065  -1.370  1.00  0.00           O  
HETATM   20  C18 UNL     1      -2.959   0.262  -1.304  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.716  -0.902  -1.870  1.00  0.00           C  
HETATM   22  O3  UNL     1      -3.462  -2.046  -1.149  1.00  0.00           O  
HETATM   23  C20 UNL     1      -5.217  -0.667  -1.844  1.00  0.00           C  
HETATM   24  O4  UNL     1      -5.914  -1.713  -2.396  1.00  0.00           O  
HETATM   25  P1  UNL     1      -7.565  -1.527  -2.405  1.00  0.00           P  
HETATM   26  O5  UNL     1      -8.128  -1.401  -3.815  1.00  0.00           O  
HETATM   27  O6  UNL     1      -8.384  -2.834  -1.691  1.00  0.00           O1-
HETATM   28  O7  UNL     1      -7.953  -0.080  -1.606  1.00  0.00           O  
HETATM   29  C21 UNL     1      -9.100  -0.227  -0.829  1.00  0.00           C  
HETATM   30  C22 UNL     1      -9.376   1.098  -0.161  1.00  0.00           C  
HETATM   31  N1  UNL     1     -10.551   1.062   0.674  1.00  0.00           N1+
HETATM   32  C23 UNL     1     -11.382   2.208   0.348  1.00  0.00           C  
HETATM   33  C24 UNL     1     -10.202   1.121   2.074  1.00  0.00           C  
HETATM   34  C25 UNL     1     -11.356  -0.121   0.446  1.00  0.00           C  
HETATM   35  H1  UNL     1      12.356   3.220  -1.398  1.00  0.00           H  
HETATM   36  H2  UNL     1      11.425   2.068  -2.385  1.00  0.00           H  
HETATM   37  H3  UNL     1      10.725   3.701  -1.910  1.00  0.00           H  
HETATM   38  H4  UNL     1       9.666   2.178  -0.316  1.00  0.00           H  
HETATM   39  H5  UNL     1      11.045   2.917   0.516  1.00  0.00           H  
HETATM   40  H6  UNL     1      12.492   1.043   0.116  1.00  0.00           H  
HETATM   41  H7  UNL     1      11.305   0.209  -0.973  1.00  0.00           H  
HETATM   42  H8  UNL     1      10.858   0.887   2.010  1.00  0.00           H  
HETATM   43  H9  UNL     1      11.463  -0.665   1.363  1.00  0.00           H  
HETATM   44  H10 UNL     1       8.848  -0.633   1.753  1.00  0.00           H  
HETATM   45  H11 UNL     1       9.308   0.228  -1.166  1.00  0.00           H  
HETATM   46  H12 UNL     1       7.364  -1.351  -1.293  1.00  0.00           H  
HETATM   47  H13 UNL     1       6.883   0.316  -0.902  1.00  0.00           H  
HETATM   48  H14 UNL     1       7.437  -1.943   1.218  1.00  0.00           H  
HETATM   49  H15 UNL     1       5.638  -1.039   2.400  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.448   1.068   0.059  1.00  0.00           H  
HETATM   51  H17 UNL     1       4.999   1.354   1.773  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.628  -0.710   0.032  1.00  0.00           H  
HETATM   53  H19 UNL     1       3.055   0.944   0.308  1.00  0.00           H  
HETATM   54  H20 UNL     1       3.720  -1.207   2.481  1.00  0.00           H  
HETATM   55  H21 UNL     1       3.218   0.458   2.865  1.00  0.00           H  
HETATM   56  H22 UNL     1       1.099   0.177   1.854  1.00  0.00           H  
HETATM   57  H23 UNL     1       1.432  -0.912   3.189  1.00  0.00           H  
HETATM   58  H24 UNL     1       1.855  -2.813   1.679  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.196  -2.267   1.669  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.667  -2.921  -0.438  1.00  0.00           H  
HETATM   61  H27 UNL     1       2.277  -2.281  -0.602  1.00  0.00           H  
HETATM   62  H28 UNL     1       1.123   0.102  -0.819  1.00  0.00           H  
HETATM   63  H29 UNL     1       0.841  -1.152  -2.036  1.00  0.00           H  
HETATM   64  H30 UNL     1      -3.249   0.362  -0.204  1.00  0.00           H  
HETATM   65  H31 UNL     1      -3.233   1.215  -1.829  1.00  0.00           H  
HETATM   66  H32 UNL     1      -3.365  -1.003  -2.941  1.00  0.00           H  
HETATM   67  H33 UNL     1      -3.266  -2.836  -1.709  1.00  0.00           H  
HETATM   68  H34 UNL     1      -5.389   0.220  -2.508  1.00  0.00           H  
HETATM   69  H35 UNL     1      -5.521  -0.371  -0.834  1.00  0.00           H  
HETATM   70  H36 UNL     1      -9.925  -0.497  -1.519  1.00  0.00           H  
HETATM   71  H37 UNL     1      -8.926  -1.046  -0.130  1.00  0.00           H  
HETATM   72  H38 UNL     1      -9.487   1.860  -0.964  1.00  0.00           H  
HETATM   73  H39 UNL     1      -8.520   1.420   0.466  1.00  0.00           H  
HETATM   74  H40 UNL     1     -11.568   2.274  -0.745  1.00  0.00           H  
HETATM   75  H41 UNL     1     -10.954   3.143   0.757  1.00  0.00           H  
HETATM   76  H42 UNL     1     -12.376   2.020   0.822  1.00  0.00           H  
HETATM   77  H43 UNL     1      -9.459   1.930   2.268  1.00  0.00           H  
HETATM   78  H44 UNL     1     -11.102   1.278   2.693  1.00  0.00           H  
HETATM   79  H45 UNL     1      -9.733   0.175   2.412  1.00  0.00           H  
HETATM   80  H46 UNL     1     -12.226  -0.045   1.140  1.00  0.00           H  
HETATM   81  H47 UNL     1     -10.801  -1.034   0.761  1.00  0.00           H  
HETATM   82  H48 UNL     1     -11.716  -0.180  -0.599  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4   40   41
CONECT    4    5   42   43
CONECT    5    6    6   44
CONECT    6    7   45
CONECT    7    8   46   47
CONECT    8    9    9   48
CONECT    9   10   49
CONECT   10   11   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15   58   59
CONECT   15   16   60   61
CONECT   16   17   62   63
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   64   65
CONECT   21   22   23   66
CONECT   22   67
CONECT   23   24   68   69
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   28   29
CONECT   29   30   70   71
CONECT   30   31   72   73
CONECT   31   32   33   34
CONECT   32   74   75   76
CONECT   33   77   78   79
CONECT   34   80   81   82
END

HMDB0256157
     RDKit          3D
PC(17:2(9Z,12Z)/0:0)
 82 81  0  0  0  0  0  0  0  0999 V2000
   11.3285    2.8501   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7447    2.1981   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4019    0.8677   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7986    0.2089    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4106   -0.2150    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -0.1186   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3882   -0.5623   -0.4932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -1.0719    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -0.5637    1.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028    0.5740    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406    0.1121    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094   -0.3442    2.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -0.7698    2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287   -1.9203    1.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3371   -1.9863   -0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -0.9060   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8128   -0.8524   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3554   -1.6621    0.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5930    0.0650   -1.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9588    0.2620   -1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163   -0.9019   -1.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -2.0459   -1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2172   -0.6672   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140   -1.7135   -2.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5647   -1.5267   -2.4048 P   0  0  0  0  0  5  0  0  0  0  0  0
   -8.1276   -1.4008   -3.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3842   -2.8339   -1.6906 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.9530   -0.0804   -1.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1004   -0.2269   -0.8293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3764    1.0982   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5505    1.0616    0.6741 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.3819    2.2079    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2017    1.1210    2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3555   -0.1207    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3556    3.2199   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4248    2.0680   -2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7251    3.7010   -1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    2.1782   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0445    2.9173    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4925    1.0429    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3051    0.2087   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8580    0.8873    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4630   -0.6648    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479   -0.6335    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3081    0.2281   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3642   -1.3509   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828    0.3164   -0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4367   -1.9432    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6382   -1.0391    2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.0684    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9995    1.3537    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282   -0.7100    0.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0553    0.9436    0.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201   -1.2065    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177    0.4581    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.1766    1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -0.9116    3.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8551   -2.8132    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1961   -2.2669    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668   -2.9211   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -2.2807   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.1021   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -1.1520   -2.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2487    0.3621   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    1.2152   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646   -1.0028   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656   -2.8363   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3891    0.2201   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5213   -0.3708   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9245   -0.4970   -1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9256   -1.0456   -0.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4874    1.8602   -0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5202    1.4203    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5678    2.2740   -0.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9538    3.1425    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3765    2.0205    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4589    1.9304    2.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1016    1.2778    2.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7327    0.1749    2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2258   -0.0451    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8009   -1.0338    0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7163   -0.1797   -0.5991 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  2  3
  6  7  1  0
  7  8  1  0
  8  9  2  3
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  4 43  1  0
  5 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  9 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 22 67  1  0
 23 68  1  0
 23 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 33 78  1  0
 33 79  1  0
 34 80  1  0
 34 81  1  0
 34 82  1  0
M  CHG  2  27  -1  31   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₄₈NO₇P

Average Molecular Weight

505.633

Monoisotopic Molecular Weight

505.316839888

IUPAC Name

(2-{[3-(heptadeca-9,12-dienoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[3-(heptadeca-9,12-dienoyloxy)-2-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26(2,3)4/h8-9,11-12,24,27H,5-7,10,13-23H2,1-4H3

InChI Key

GYPQKMKDLBCBMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

1-acyl-sn-glycero-3-phosphocholine
Phosphocholine
Dialkyl phosphate
Fatty acid ester
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Tetraalkylammonium salt
Quaternary ammonium salt
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
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

Endogenous

Endogenous (HMDB: HMDB0256157)

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	1.9	ALOGPS
logP	0.91	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.12 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	149.11 m³·mol⁻¹	ChemAxon
Polarizability	58.57 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]+	225.614	30932474
DeepCCS	[M-H]-	223.202	30932474
DeepCCS	[M-2H]-	256.605	30932474
DeepCCS	[M+Na]+	233.112	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PC(17:2(9Z,12Z)/0:0)	CCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C	3804.3	Standard polar	33892256
PC(17:2(9Z,12Z)/0:0)	CCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C	2887.6	Standard non polar	33892256
PC(17:2(9Z,12Z)/0:0)	CCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C	3350.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PC(17:2(9Z,12Z)/0:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PC(17:2(9Z,12Z)/0:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

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

75957070

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 ]

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Acyl-protein thioesterase 1

General function:: Involved in hydrolase activity
Specific function:: Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:: LYPLA1
Uniprot ID:: O75608
Molecular weight:: 24669.355

Enzyme Details

2. Group XV phospholipase A2

General function:: Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:: Has transacylase and calcium-independent phospholipase A2 activity. Catalyzes the formation of 1-O-acyl-N-acetylsphingosine and the concomitant release of a lyso-phospholipid (By similarity). May have weak lysophospholipase activity.
Gene Name:: PLA2G15
Uniprot ID:: Q8NCC3
Molecular weight:: Not Available

Enzyme Details

3. Calcium-dependent phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:: PLA2G5
Uniprot ID:: P39877
Molecular weight:: 15674.065

Enzyme Details

4. Group IIF secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:: PLA2G2F
Uniprot ID:: Q9BZM2
Molecular weight:: 23256.29

Enzyme Details

5. Cytosolic phospholipase A2

General function:: Involved in metabolic process
Specific function:: Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:: PLA2G4A
Uniprot ID:: P47712
Molecular weight:: 85210.19

Enzyme Details

6. Phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: PLA2G1B
Uniprot ID:: P04054
Molecular weight:: 16359.535

Enzyme Details

7. Group XIIB secretory phospholipase A2-like protein

General function:: Involved in phospholipase A2 activity
Specific function:: Not known; does not seem to have catalytic activity.
Gene Name:: PLA2G12B
Uniprot ID:: Q9BX93
Molecular weight:: Not Available

Enzyme Details

8. Group 10 secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:: PLA2G10
Uniprot ID:: O15496
Molecular weight:: 18153.04

Enzyme Details

9. Group IIE secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:: PLA2G2E
Uniprot ID:: Q9NZK7
Molecular weight:: 15988.525

Enzyme Details

10. Acyl-protein thioesterase 2

General function:: Involved in hydrolase activity
Specific function:: May hydrolyze fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has lysophospholipase activity (By similarity). Deacylates GAP43.
Gene Name:: LYPLA2
Uniprot ID:: O95372
Molecular weight:: 24736.71

Transporters

Enzyme Details

1. Multidrug resistance protein 3

General function:: Involved in ATP binding
Specific function:: Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:: ABCB4
Uniprot ID:: P21439
Molecular weight:: 141521.8

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Showing metabocard for PC(17:2(9Z,12Z)/0:0) (HMDB0256157)

MOL for HMDB0256157 (PC(17:2(9Z,12Z)/0:0))

3D MOL for HMDB0256157 (PC(17:2(9Z,12Z)/0:0))

3D SDF for HMDB0256157 (PC(17:2(9Z,12Z)/0:0))

3D-SDF for HMDB0256157 (PC(17:2(9Z,12Z)/0:0))

PDB for HMDB0256157 (PC(17:2(9Z,12Z)/0:0))

3D PDB for HMDB0256157 (PC(17:2(9Z,12Z)/0:0))

SMILES for HMDB0256157 (PC(17:2(9Z,12Z)/0:0))

INCHI for HMDB0256157 (PC(17:2(9Z,12Z)/0:0))

Structure for HMDB0256157 (PC(17:2(9Z,12Z)/0:0))

3D Structure for HMDB0256157 (PC(17:2(9Z,12Z)/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

Enzymes

Transporters