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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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:28:32 UTC

Update Date

2022-03-06 23:24:15 UTC

HMDB ID

HMDB0256158

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))

Description

PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)) 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)/22:4(7Z,10Z,13Z,16Z)), in particular, consists of one 9Z,12Z-heptadecadienoyl chain to the C-1 atom, and one 7Z,10Z,13Z,16Z-docosatetraenoyl to the C-2 atom. 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)/22:4(7z,10z,13z,16z)) 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)/22:4(7Z,10Z,13Z,16Z)) 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          

 57 56  0  0  0  0            999 V2000
   11.3289    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    3.6533    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0763    3.6533    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.9013    2.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    1.1783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.0599    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8849    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    0.7658    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
  6  5  1  4  0  0  0
  6  7  2  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
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 25 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  CHG  2  50  -1  54   1
M  END

HMDB0256158
     RDKit          3D
PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))
139138  0  0  0  0  0  0  0  0999 V2000
   -2.4481    0.3708  -12.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    1.2629  -12.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    1.3180  -10.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    2.2132  -10.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072    2.2334   -8.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    1.8117   -7.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    1.8269   -6.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    2.6934   -5.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    2.3603   -4.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.0032   -4.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.5029   -4.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -0.9040   -3.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -1.5595   -3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -2.9890   -2.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -3.0510   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -4.5196   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -4.6938   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -5.1634   -0.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0905   -4.3872    1.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -4.6028    2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3688   -4.2898    3.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -2.9799    3.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538   -1.8991    3.6740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989   -0.5106    4.2132 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9537    0.6032    3.2378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6135   -0.9118    4.6021 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2693   -0.0845    5.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    1.2653    5.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4431    1.5292    7.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659    0.9546    7.2964 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.8060    1.8072    8.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4697    0.6209    6.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   -0.2753    8.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -4.5119    4.3999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1201   -5.4609    5.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -6.2368    5.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0327   -5.6786    6.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365   -6.5085    5.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -6.0857    4.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -4.8053    4.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347   -4.4349    3.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0718   -4.0085    2.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -3.7732    2.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5779   -3.3493    0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -1.9354    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235   -1.7329    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257   -0.6028    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2338    0.7693    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    1.4160    1.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    2.7918    1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    3.9151    1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    4.1495    0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1918    5.5168    0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    5.8582    1.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    5.9409    2.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    4.8403    3.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    4.2404    3.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969    0.9722  -13.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -0.3991  -12.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784   -0.1757  -13.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5030    2.3087  -12.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3749    0.8648  -12.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982    0.3236  -10.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.8479  -10.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7241    3.2141  -10.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.7660  -10.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9934    2.6055   -8.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8358    1.4517   -8.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372    2.2343   -6.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    0.7772   -5.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4362    3.7503   -5.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8388    3.1455   -4.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178    1.0092   -2.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    0.2967   -4.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2319    0.5496   -5.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    1.1225   -3.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0811   -1.5299   -4.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962   -0.7786   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261   -1.0489   -2.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866   -1.6578   -4.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2645   -3.4863   -3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -3.5141   -2.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -2.4638   -0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -2.6248   -1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -4.8625   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4496   -5.0835   -2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -5.6870    2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1636   -4.0266    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012   -5.0788    3.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981   -2.9842    4.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   -2.8621    3.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948    1.8012    5.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    1.6884    5.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3377    2.6437    7.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    1.1090    8.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941    2.5454    7.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129    2.3485    8.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    1.2228    8.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    0.3662    6.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184    1.4986    5.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4645   -3.3516    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674   -1.2281    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497   -2.7055   -0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790   -0.8824    0.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496   -0.5568   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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  6  7  1  0
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 55134  1  0
 56135  1  0
 56136  1  0
 57137  1  0
 57138  1  0
 57139  1  0
M  CHG  2  26  -1  30   1
M  END


  Mrv1652309112118282D          

 57 56  0  0  0  0            999 V2000
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   10.6145    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4711    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    8.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    8.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6132    7.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0421    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7566    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7579    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.7605    9.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7263    3.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9013    2.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    2.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    1.1783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.0599    1.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8849    0.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    0.7658    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
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  9  8  1  4  0  0  0
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 25 26  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 25 46  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  0  0  0  0
M  CHG  2  50  -1  54   1
M  END
> <DATABASE_ID>
HMDB0256158

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h13-16,19-22,24-25,28,30,45H,6-12,17-18,23,26-27,29,31-44H2,1-5H3

> <INCHI_KEY>
QMCWOGICYCFNBF-UHFFFAOYSA-N

> <FORMULA>
C47H82NO8P

> <MOLECULAR_WEIGHT>
820.146

> <EXACT_MASS>
819.577805602

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
139

> <JCHEM_AVERAGE_POLARIZABILITY>
98.35374411478136

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[2-(docosa-7,10,13,16-tetraenoyloxy)-3-(heptadeca-9,12-dienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
9.05424709419492

> <ALOGPS_LOGS>
-7.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159316060297

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
254.77169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.02e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[2-(docosa-7,10,13,16-tetraenoyloxy)-3-(heptadeca-9,12-dienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256158
     RDKit          3D
PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))
139138  0  0  0  0  0  0  0  0999 V2000
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   -1.3881    1.2629  -12.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6576    2.2132  -10.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4939    1.8269   -6.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    2.6934   -5.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    2.3603   -4.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  26  -1  30   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      21.147  18.369   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.814  17.599   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  18.369   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.146  17.599   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.813  18.369   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.479  17.599   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.145  18.369   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.812  17.599   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.812  16.059   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.478  15.289   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.478  13.749   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.812  12.979   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.812  11.439   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.145  10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.479  11.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      23.815   9.129   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      25.148  11.439   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      29.149  10.669   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      30.483  12.979   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      43.820  12.979   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      45.154  13.749   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      45.154  15.289   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      43.820  16.059   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      43.820  17.599   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      42.486  18.369   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.482   9.129   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      27.816   8.359   0.000  0.00  0.00           O+0
HETATM   48  P   UNK     0      27.816   6.819   0.000  0.00  0.00           P+0
HETATM   49  O   UNK     0      29.356   6.819   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      26.276   6.819   0.000  0.00  0.00           O-1
HETATM   51  O   UNK     0      27.816   5.279   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      26.482   4.509   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      26.482   2.969   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      25.148   2.199   0.000  0.00  0.00           N+1
HETATM   55  C   UNK     0      24.378   3.533   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      25.918   0.866   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      23.815   1.429   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   46                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   25   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50   51                                             
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   48   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56   57                                             
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   54                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  112    0
END

COMPND    HMDB0256158
HETATM    1  C1  UNL     1      -2.448   0.371 -12.925  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.388   1.263 -12.283  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.686   1.318 -10.826  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.658   2.213 -10.119  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.007   2.233  -8.678  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.142   1.812  -7.775  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.494   1.827  -6.336  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.425   2.693  -5.577  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.206   2.360  -4.582  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.331   1.003  -4.008  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.788   0.503  -4.022  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.720  -0.904  -3.471  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.048  -1.560  -3.292  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.786  -2.989  -2.821  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.921  -3.051  -1.595  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.777  -4.520  -1.213  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.834  -4.694  -0.095  1.00  0.00           C  
HETATM   18  O1  UNL     1       0.670  -5.163  -0.358  1.00  0.00           O  
HETATM   19  O2  UNL     1       2.090  -4.387   1.230  1.00  0.00           O  
HETATM   20  C18 UNL     1       1.034  -4.603   2.181  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.369  -4.290   3.571  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.000  -2.980   3.872  1.00  0.00           C  
HETATM   23  O3  UNL     1       1.154  -1.899   3.674  1.00  0.00           O  
HETATM   24  P1  UNL     1       1.999  -0.511   4.213  1.00  0.00           P  
HETATM   25  O4  UNL     1       1.954   0.603   3.238  1.00  0.00           O  
HETATM   26  O5  UNL     1       3.614  -0.912   4.602  1.00  0.00           O1-
HETATM   27  O6  UNL     1       1.269  -0.084   5.680  1.00  0.00           O  
HETATM   28  C21 UNL     1       1.126   1.265   5.872  1.00  0.00           C  
HETATM   29  C22 UNL     1       0.443   1.529   7.201  1.00  0.00           C  
HETATM   30  N1  UNL     1      -0.866   0.955   7.296  1.00  0.00           N1+
HETATM   31  C23 UNL     1      -1.806   1.807   8.009  1.00  0.00           C  
HETATM   32  C24 UNL     1      -1.470   0.621   6.026  1.00  0.00           C  
HETATM   33  C25 UNL     1      -0.785  -0.275   8.074  1.00  0.00           C  
HETATM   34  O7  UNL     1       0.223  -4.512   4.400  1.00  0.00           O  
HETATM   35  C26 UNL     1       0.120  -5.461   5.347  1.00  0.00           C  
HETATM   36  O8  UNL     1       1.126  -6.237   5.520  1.00  0.00           O  
HETATM   37  C27 UNL     1      -1.033  -5.679   6.188  1.00  0.00           C  
HETATM   38  C28 UNL     1      -2.137  -6.508   5.692  1.00  0.00           C  
HETATM   39  C29 UNL     1      -2.955  -6.086   4.545  1.00  0.00           C  
HETATM   40  C30 UNL     1      -3.739  -4.805   4.883  1.00  0.00           C  
HETATM   41  C31 UNL     1      -4.635  -4.435   3.772  1.00  0.00           C  
HETATM   42  C32 UNL     1      -4.072  -4.009   2.511  1.00  0.00           C  
HETATM   43  C33 UNL     1      -2.836  -3.773   2.151  1.00  0.00           C  
HETATM   44  C34 UNL     1      -2.578  -3.349   0.768  1.00  0.00           C  
HETATM   45  C35 UNL     1      -1.990  -1.935   0.782  1.00  0.00           C  
HETATM   46  C36 UNL     1      -0.824  -1.733   0.276  1.00  0.00           C  
HETATM   47  C37 UNL     1       0.026  -0.603   0.101  1.00  0.00           C  
HETATM   48  C38 UNL     1      -0.234   0.769   0.453  1.00  0.00           C  
HETATM   49  C39 UNL     1      -1.207   1.416   1.003  1.00  0.00           C  
HETATM   50  C40 UNL     1      -1.444   2.792   1.339  1.00  0.00           C  
HETATM   51  C41 UNL     1      -0.582   3.915   1.128  1.00  0.00           C  
HETATM   52  C42 UNL     1       0.620   4.149   0.676  1.00  0.00           C  
HETATM   53  C43 UNL     1       1.192   5.517   0.599  1.00  0.00           C  
HETATM   54  C44 UNL     1       2.413   5.858   1.289  1.00  0.00           C  
HETATM   55  C45 UNL     1       2.631   5.941   2.719  1.00  0.00           C  
HETATM   56  C46 UNL     1       2.487   4.840   3.673  1.00  0.00           C  
HETATM   57  C47 UNL     1       1.148   4.240   3.899  1.00  0.00           C  
HETATM   58  H1  UNL     1      -3.297   0.972 -13.317  1.00  0.00           H  
HETATM   59  H2  UNL     1      -2.821  -0.399 -12.209  1.00  0.00           H  
HETATM   60  H3  UNL     1      -1.978  -0.176 -13.774  1.00  0.00           H  
HETATM   61  H4  UNL     1      -1.503   2.309 -12.691  1.00  0.00           H  
HETATM   62  H5  UNL     1      -0.375   0.865 -12.487  1.00  0.00           H  
HETATM   63  H6  UNL     1      -1.698   0.324 -10.353  1.00  0.00           H  
HETATM   64  H7  UNL     1      -2.663   1.848 -10.675  1.00  0.00           H  
HETATM   65  H8  UNL     1      -0.724   3.214 -10.576  1.00  0.00           H  
HETATM   66  H9  UNL     1       0.360   1.766 -10.299  1.00  0.00           H  
HETATM   67  H10 UNL     1      -1.993   2.605  -8.405  1.00  0.00           H  
HETATM   68  H11 UNL     1       0.836   1.452  -8.111  1.00  0.00           H  
HETATM   69  H12 UNL     1      -1.537   2.234  -6.240  1.00  0.00           H  
HETATM   70  H13 UNL     1      -0.536   0.777  -5.999  1.00  0.00           H  
HETATM   71  H14 UNL     1       0.436   3.750  -5.910  1.00  0.00           H  
HETATM   72  H15 UNL     1       1.839   3.146  -4.126  1.00  0.00           H  
HETATM   73  H16 UNL     1       1.018   1.009  -2.934  1.00  0.00           H  
HETATM   74  H17 UNL     1       0.688   0.297  -4.540  1.00  0.00           H  
HETATM   75  H18 UNL     1       3.232   0.550  -5.022  1.00  0.00           H  
HETATM   76  H19 UNL     1       3.396   1.122  -3.329  1.00  0.00           H  
HETATM   77  H20 UNL     1       2.081  -1.530  -4.095  1.00  0.00           H  
HETATM   78  H21 UNL     1       2.296  -0.779  -2.424  1.00  0.00           H  
HETATM   79  H22 UNL     1       4.726  -1.049  -2.599  1.00  0.00           H  
HETATM   80  H23 UNL     1       4.587  -1.658  -4.272  1.00  0.00           H  
HETATM   81  H24 UNL     1       3.265  -3.486  -3.655  1.00  0.00           H  
HETATM   82  H25 UNL     1       4.764  -3.514  -2.635  1.00  0.00           H  
HETATM   83  H26 UNL     1       3.415  -2.464  -0.788  1.00  0.00           H  
HETATM   84  H27 UNL     1       1.922  -2.625  -1.861  1.00  0.00           H  
HETATM   85  H28 UNL     1       3.809  -4.862  -0.958  1.00  0.00           H  
HETATM   86  H29 UNL     1       2.450  -5.083  -2.088  1.00  0.00           H  
HETATM   87  H30 UNL     1       0.761  -5.687   2.013  1.00  0.00           H  
HETATM   88  H31 UNL     1       0.164  -4.027   1.804  1.00  0.00           H  
HETATM   89  H32 UNL     1       2.101  -5.079   3.927  1.00  0.00           H  
HETATM   90  H33 UNL     1       2.398  -2.984   4.891  1.00  0.00           H  
HETATM   91  H34 UNL     1       2.895  -2.862   3.202  1.00  0.00           H  
HETATM   92  H35 UNL     1       2.095   1.801   5.895  1.00  0.00           H  
HETATM   93  H36 UNL     1       0.505   1.688   5.050  1.00  0.00           H  
HETATM   94  H37 UNL     1       0.338   2.644   7.306  1.00  0.00           H  
HETATM   95  H38 UNL     1       1.087   1.109   8.007  1.00  0.00           H  
HETATM   96  H39 UNL     1      -2.294   2.545   7.348  1.00  0.00           H  
HETATM   97  H40 UNL     1      -1.213   2.348   8.795  1.00  0.00           H  
HETATM   98  H41 UNL     1      -2.602   1.223   8.510  1.00  0.00           H  
HETATM   99  H42 UNL     1      -2.545   0.366   6.255  1.00  0.00           H  
HETATM  100  H43 UNL     1      -1.518   1.499   5.335  1.00  0.00           H  
HETATM  101  H44 UNL     1      -1.039  -0.278   5.555  1.00  0.00           H  
HETATM  102  H45 UNL     1      -1.805  -0.738   8.007  1.00  0.00           H  
HETATM  103  H46 UNL     1      -0.556  -0.007   9.135  1.00  0.00           H  
HETATM  104  H47 UNL     1      -0.037  -0.917   7.603  1.00  0.00           H  
HETATM  105  H48 UNL     1      -0.727  -6.127   7.194  1.00  0.00           H  
HETATM  106  H49 UNL     1      -1.400  -4.650   6.505  1.00  0.00           H  
HETATM  107  H50 UNL     1      -2.859  -6.641   6.566  1.00  0.00           H  
HETATM  108  H51 UNL     1      -1.788  -7.581   5.527  1.00  0.00           H  
HETATM  109  H52 UNL     1      -2.484  -6.061   3.567  1.00  0.00           H  
HETATM  110  H53 UNL     1      -3.785  -6.855   4.437  1.00  0.00           H  
HETATM  111  H54 UNL     1      -4.337  -5.061   5.788  1.00  0.00           H  
HETATM  112  H55 UNL     1      -3.038  -3.998   5.188  1.00  0.00           H  
HETATM  113  H56 UNL     1      -5.287  -5.349   3.548  1.00  0.00           H  
HETATM  114  H57 UNL     1      -5.423  -3.684   4.084  1.00  0.00           H  
HETATM  115  H58 UNL     1      -4.838  -3.847   1.693  1.00  0.00           H  
HETATM  116  H59 UNL     1      -2.027  -3.876   2.845  1.00  0.00           H  
HETATM  117  H60 UNL     1      -1.827  -4.040   0.322  1.00  0.00           H  
HETATM  118  H61 UNL     1      -3.465  -3.352   0.124  1.00  0.00           H  
HETATM  119  H62 UNL     1      -2.667  -1.228   1.252  1.00  0.00           H  
HETATM  120  H63 UNL     1      -0.350  -2.705  -0.145  1.00  0.00           H  
HETATM  121  H64 UNL     1       1.079  -0.882   0.521  1.00  0.00           H  
HETATM  122  H65 UNL     1       0.350  -0.557  -1.034  1.00  0.00           H  
HETATM  123  H66 UNL     1       0.642   1.452   0.173  1.00  0.00           H  
HETATM  124  H67 UNL     1      -2.077   0.739   1.289  1.00  0.00           H  
HETATM  125  H68 UNL     1      -2.505   3.099   0.941  1.00  0.00           H  
HETATM  126  H69 UNL     1      -1.674   2.791   2.479  1.00  0.00           H  
HETATM  127  H70 UNL     1      -1.072   4.940   1.443  1.00  0.00           H  
HETATM  128  H71 UNL     1       1.307   3.379   0.328  1.00  0.00           H  
HETATM  129  H72 UNL     1       0.344   6.262   0.794  1.00  0.00           H  
HETATM  130  H73 UNL     1       1.353   5.690  -0.528  1.00  0.00           H  
HETATM  131  H74 UNL     1       3.270   5.179   0.848  1.00  0.00           H  
HETATM  132  H75 UNL     1       2.790   6.886   0.867  1.00  0.00           H  
HETATM  133  H76 UNL     1       3.723   6.335   2.842  1.00  0.00           H  
HETATM  134  H77 UNL     1       2.079   6.881   3.109  1.00  0.00           H  
HETATM  135  H78 UNL     1       2.871   5.154   4.695  1.00  0.00           H  
HETATM  136  H79 UNL     1       3.211   4.001   3.419  1.00  0.00           H  
HETATM  137  H80 UNL     1       0.311   4.894   3.576  1.00  0.00           H  
HETATM  138  H81 UNL     1       1.021   4.020   5.005  1.00  0.00           H  
HETATM  139  H82 UNL     1       1.070   3.285   3.356  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3   61   62
CONECT    3    4   63   64
CONECT    4    5   65   66
CONECT    5    6    6   67
CONECT    6    7   68
CONECT    7    8   69   70
CONECT    8    9    9   71
CONECT    9   10   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   87   88
CONECT   21   22   34   89
CONECT   22   23   90   91
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   27   28
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   32   33
CONECT   31   96   97   98
CONECT   32   99  100  101
CONECT   33  102  103  104
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40   41  111  112
CONECT   41   42  113  114
CONECT   42   43   43  115
CONECT   43   44  116
CONECT   44   45  117  118
CONECT   45   46   46  119
CONECT   46   47  120
CONECT   47   48  121  122
CONECT   48   49   49  123
CONECT   49   50  124
CONECT   50   51  125  126
CONECT   51   52   52  127
CONECT   52   53  128
CONECT   53   54  129  130
CONECT   54   55  131  132
CONECT   55   56  133  134
CONECT   56   57  135  136
CONECT   57  137  138  139
END

HMDB0256158
     RDKit          3D
PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))
139138  0  0  0  0  0  0  0  0999 V2000
   -2.4481    0.3708  -12.9251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881    1.2629  -12.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    1.3180  -10.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576    2.2132  -10.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072    2.2334   -8.6781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417    1.8117   -7.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    1.8269   -6.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    2.6934   -5.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    2.3603   -4.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.0032   -4.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.5029   -4.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7204   -0.9040   -3.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0478   -1.5595   -3.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7857   -2.9890   -2.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9208   -3.0510   -1.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768   -4.5196   -1.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  26  -1  30   1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₇H₈₂NO₈P

Average Molecular Weight

820.146

Monoisotopic Molecular Weight

819.577805602

IUPAC Name

(2-{[2-(docosa-7,10,13,16-tetraenoyloxy)-3-(heptadeca-9,12-dienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[2-(docosa-7,10,13,16-tetraenoyloxy)-3-(heptadeca-9,12-dienoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C47H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h13-16,19-22,24-25,28,30,45H,6-12,17-18,23,26-27,29,31-44H2,1-5H3

InChI Key

QMCWOGICYCFNBF-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
Organopnictogen compound
Amine
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Endogenous

Endogenous (HMDB: HMDB0256158)

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	5.91	ALOGPS
logP	9.05	ChemAxon
logS	-7.5	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	41	ChemAxon
Refractivity	254.77 m³·mol⁻¹	ChemAxon
Polarizability	98.35 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]+	300.319	30932474
DeepCCS	[M-H]-	297.944	30932474
DeepCCS	[M-2H]-	331.184	30932474
DeepCCS	[M+Na]+	306.178	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP([O-])(=O)OCC[N+](C)(C)C	5803.0	Standard polar	33892256
PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP([O-])(=O)OCC[N+](C)(C)C	4714.1	Standard non polar	33892256
PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z))	CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP([O-])(=O)OCC[N+](C)(C)C	5341.4	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

75955755

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)/22:4(7Z,10Z,13Z,16Z)) (HMDB0256158)

MOL for HMDB0256158 (PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)))

3D MOL for HMDB0256158 (PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)))

3D SDF for HMDB0256158 (PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)))

3D-SDF for HMDB0256158 (PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)))

PDB for HMDB0256158 (PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)))

3D PDB for HMDB0256158 (PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)))

SMILES for HMDB0256158 (PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)))

INCHI for HMDB0256158 (PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)))

Structure for HMDB0256158 (PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)))

3D Structure for HMDB0256158 (PC(17:2(9Z,12Z)/22:4(7Z,10Z,13Z,16Z)))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Enzymes

Transporters