Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (61) Show 61 proteins XML

Record Information

Version

5.0

Status

Predicted

Creation Date

2021-09-12 13:07:04 UTC

Update Date

2022-11-30 19:56:46 UTC

HMDB ID

HMDB0267486

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0)

Description

PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) is an oxidized phosphatidic acid (PA). Oxidized phosphatidic acids are glycerophospholipids in which a phosphate moiety occupies a glycerol substitution site and at least one of the fatty acyl chains has undergone oxidation. As all oxidized lipids, oxidized phosphatidic acids belong to a group of biomolecules that have a role as signaling molecules. The biosynthesis of oxidized lipids is mediated by several enzymatic families, including cyclooxygenases (COX), lipoxygenases (LOX) and cytochrome P450s (CYP). Non-enzymatically oxidized lipids are produced by uncontrolled oxidation through free radicals and are considered harmful to human health (PMID: 33329396 ). As is the case with diacylglycerols, phosphatidic acids can have many different combinations of fatty acids of varying lengths, saturation and degrees of oxidation attached at the C-1 and C-2 positions. PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0), in particular, consists of one chain of one Lipoxin A5 at the C-1 position and one chain of 11-methyldodecanoyl at the C-2 position. Phospholipids are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. Similarly to what occurs with phospholipids, the fatty acid distribution at the C-1 and C-2 positions of glycerol within oxidized phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. Oxidized PAs can be synthesized via three different routes. In one route, the oxidized PA is synthetized de novo following the same mechanisms as for PAs but incorporating oxidized acyl chains (PMID: 33329396 ). An alternative is the transacylation of one of the non-oxidized acyl chains with an oxidized acylCoA (PMID: 33329396 ). The third pathway results from the oxidation of the acyl chain while still attached to the PA backbone, mainly through the action of LOX (PMID: 33329396 ).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0)
  Mrv1652309122115072D          

 49 48  0  0  1  0            999 V2000
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3686    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0827   -0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6218    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3359    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1609    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8750    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5891    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3032    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0173    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7315    0.7695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.7315    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4456    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1597    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9847    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6988    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4129    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5083   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6507   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3648   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3648   -1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
  9  8  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 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
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END

HMDB0267486
     RDKit          3D
PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0)
109108  0  0  0  0  0  0  0  0999 V2000
  -14.0319    1.5769    5.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2593    0.5561    4.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5962    0.7212    2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7167    0.9973    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2965    1.1849    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8383    2.5689    1.8035 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4340    3.5929    2.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3681    2.6047    1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6643    1.8414    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144    1.8933    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5923    1.0753    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    1.0105   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426    0.2050   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153   -0.7004   -1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030   -1.5081   -2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -1.5452   -2.8496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0139   -1.9853   -4.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -2.5523   -1.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3459   -3.7549   -2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -2.9445   -2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -3.9111   -1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -3.4553   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -2.4163   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -1.2064   -0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -2.8345   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -2.1740   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -1.0904   -2.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4953   -1.6179   -3.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -0.6216   -4.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.1498   -5.6789 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1134   -0.6417   -5.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -2.8451   -5.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -0.7366   -7.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484   -0.6160   -2.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    0.5870   -2.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    1.4046   -1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602    0.9199   -2.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417    1.1209   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9933    0.0311   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556   -0.5364   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -1.6388    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140   -1.4211    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9699   -0.4562    2.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7121    0.9721    2.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8882    1.7266    3.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6372    3.2056    3.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648    3.8500    2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485    3.9093    4.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9399    1.8180    4.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4754    2.4930    5.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3029    1.1187    6.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2013    0.5144    4.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6742   -0.4624    4.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6637    0.6001    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0926    1.0962    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9024    1.0212    3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7443    0.4558    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2124    2.7097    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3502    3.7890    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8213    3.2998    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2035    1.1546    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277    2.5586    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2037    0.4108   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178    1.6818    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    0.2075   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838   -0.7969   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023   -2.1904   -3.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -0.5472   -2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -2.8352   -4.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -2.1838   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -4.4019   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -3.4624   -3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -2.0265   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -4.2552   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -4.8588   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -4.3036    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -2.9999    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -2.9477   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -1.8028   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -0.2650   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -2.4375   -3.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.9819   -3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -3.0533   -4.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -0.2893   -7.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    1.8689   -3.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528    0.1842   -3.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    2.0276   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4891    1.4735   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    0.4093   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -0.8293   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.2247    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1990   -1.0800   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238   -2.5321    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8745   -1.9067    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263   -2.4539    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7377   -1.2433    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472   -0.4847    2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968   -0.8028    3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200    1.2560    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756    1.3699    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1911    1.3493    4.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251    1.6014    3.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6050    3.3344    3.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0209    4.0818    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4942    3.2540    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8782    4.8431    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502    4.0330    5.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4518    3.2355    5.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695    4.8808    4.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 27 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  6
  7 59  1  0
  8 60  1  0
  9 61  1  0
 10 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  6
 17 69  1  0
 18 70  1  1
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  1
 28 81  1  0
 28 82  1  0
 32 83  1  0
 33 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 47106  1  0
 48107  1  0
 48108  1  0
 48109  1  0
M  END

PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0)
  Mrv1652309122115072D          

 49 48  0  0  1  0            999 V2000
   -3.8020    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6544    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3686    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0827   -0.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7968    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6218    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3359    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1609    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8750    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5891    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3032    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0173    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7315    0.7695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.7315    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4456    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1597    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9847    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6988    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4129    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2236   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9377   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6518   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7942   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5083   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6507   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3648   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3648   -1.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  8 10  1  1  0  0  0
  8 11  1  0  0  0  0
  9  8  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 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
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0267486

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCC[C@H](O)[C@@H](O)\C=C/C=C\C=C\C=C\[C@H](O)C\C=C/CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H61O11P/c1-4-5-15-22-31(37)23-17-12-9-10-13-18-24-33(38)34(39)25-20-27-35(40)45-28-32(29-46-48(42,43)44)47-36(41)26-19-14-8-6-7-11-16-21-30(2)3/h5,9-10,12-13,15,17-18,23-24,30-34,37-39H,4,6-8,11,14,16,19-22,25-29H2,1-3H3,(H2,42,43,44)/b12-9+,13-10-,15-5-,23-17+,24-18-/t31-,32-,33+,34+/m1/s1

> <INCHI_KEY>
AZIWRSZPUNMXPH-RNQFLEHFSA-N

> <FORMULA>
C36H61O11P

> <MOLECULAR_WEIGHT>
700.847

> <EXACT_MASS>
700.395149782

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
79.47175517347151

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(11-methyldodecanoyl)oxy]-3-{[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy]phosphonic acid

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
6.820412822666665

> <ALOGPS_LOGS>
-5.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234632979132

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3179206047448506

> <JCHEM_PKA_STRONGEST_BASIC>
-1.609224507581513

> <JCHEM_POLAR_SURFACE_AREA>
180.05

> <JCHEM_REFRACTIVITY>
193.09590000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(11-methyldodecanoyl)oxy]-3-{[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0267486
     RDKit          3D
PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0)
109108  0  0  0  0  0  0  0  0999 V2000
  -14.0319    1.5769    5.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2593    0.5561    4.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5962    0.7212    2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7167    0.9973    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2965    1.1849    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8383    2.5689    1.8035 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4340    3.5929    2.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3681    2.6047    1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6643    1.8414    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144    1.8933    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5923    1.0753    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    1.0105   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426    0.2050   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153   -0.7004   -1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030   -1.5081   -2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -1.5452   -2.8496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0139   -1.9853   -4.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -2.5523   -1.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3459   -3.7549   -2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -2.9445   -2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -3.9111   -1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -3.4553   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -2.4163   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -1.2064   -0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -2.8345   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -2.1740   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -1.0904   -2.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4953   -1.6179   -3.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -0.6216   -4.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.1498   -5.6789 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1134   -0.6417   -5.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -2.8451   -5.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -0.7366   -7.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484   -0.6160   -2.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    0.5870   -2.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    1.4046   -1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602    0.9199   -2.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417    1.1209   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9933    0.0311   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556   -0.5364   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -1.6388    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140   -1.4211    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9699   -0.4562    2.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7121    0.9721    2.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8882    1.7266    3.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6372    3.2056    3.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648    3.8500    2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485    3.9093    4.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9399    1.8180    4.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4754    2.4930    5.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3029    1.1187    6.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2013    0.5144    4.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6742   -0.4624    4.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6637    0.6001    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0926    1.0962    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9024    1.0212    3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7443    0.4558    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2124    2.7097    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3502    3.7890    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8213    3.2998    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2035    1.1546    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277    2.5586    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2037    0.4108   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178    1.6818    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    0.2075   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838   -0.7969   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023   -2.1904   -3.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -0.5472   -2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -2.8352   -4.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -2.1838   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -4.4019   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -3.4624   -3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -2.0265   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -4.2552   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -4.8588   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -4.3036    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -2.9999    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -2.9477   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -1.8028   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -0.2650   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -2.4375   -3.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.9819   -3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -3.0533   -4.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -0.2893   -7.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    1.8689   -3.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528    0.1842   -3.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    2.0276   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4891    1.4735   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    0.4093   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -0.8293   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.2247    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1990   -1.0800   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238   -2.5321    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8745   -1.9067    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263   -2.4539    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7377   -1.2433    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472   -0.4847    2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968   -0.8028    3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200    1.2560    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756    1.3699    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1911    1.3493    4.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251    1.6014    3.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6050    3.3344    3.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0209    4.0818    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4942    3.2540    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8782    4.8431    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502    4.0330    5.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4518    3.2355    5.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695    4.8808    4.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 27 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  6
  7 59  1  0
  8 60  1  0
  9 61  1  0
 10 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  6
 17 69  1  0
 18 70  1  1
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  1
 28 81  1  0
 28 82  1  0
 32 83  1  0
 33 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 47106  1  0
 48107  1  0
 48108  1  0
 48109  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0)    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM   10  H   UNK     0      -3.677  -0.663   0.000  0.00  0.00           H+0
HETATM   11  O   UNK     0      -5.217  -0.663   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0     -13.755   2.876   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -15.088  -0.775   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.961   1.436   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -19.294   0.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -20.834   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -22.167   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -23.500   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -24.833   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -26.166   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -27.499   1.436   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -27.499   2.876   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -28.832   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -30.165   1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -31.705   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -33.038   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -34.371   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.551  -1.433   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.551  -2.873   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -9.217  -1.433   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.883  -1.433   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -14.549  -1.433   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.215  -1.433   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -19.881  -1.433   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -21.214  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -21.214  -2.202   0.000  0.00  0.00           C+0
CONECT    1   12    7                                                       
CONECT    2    9    3                                                       
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1    8                                                       
CONECT    8    7   10   11    9                                             
CONECT    9    2    8                                                       
CONECT   10    8                                                            
CONECT   11    8   36                                                       
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   11   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

COMPND    HMDB0267486
HETATM    1  C1  UNL     1     -14.032   1.577   5.202  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.259   0.556   4.370  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.596   0.721   2.939  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.717   0.997   2.023  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.296   1.185   2.230  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.838   2.569   1.803  1.00  0.00           C  
HETATM    7  O1  UNL     1     -11.434   3.593   2.507  1.00  0.00           O  
HETATM    8  C7  UNL     1      -9.368   2.605   1.744  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.664   1.841   0.949  1.00  0.00           C  
HETATM   10  C9  UNL     1      -7.214   1.893   0.898  1.00  0.00           C  
HETATM   11  C10 UNL     1      -6.592   1.075   0.055  1.00  0.00           C  
HETATM   12  C11 UNL     1      -5.153   1.011  -0.114  1.00  0.00           C  
HETATM   13  C12 UNL     1      -4.543   0.205  -0.951  1.00  0.00           C  
HETATM   14  C13 UNL     1      -5.315  -0.700  -1.777  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.703  -1.508  -2.651  1.00  0.00           C  
HETATM   16  C15 UNL     1      -3.236  -1.545  -2.850  1.00  0.00           C  
HETATM   17  O2  UNL     1      -3.014  -1.985  -4.191  1.00  0.00           O  
HETATM   18  C16 UNL     1      -2.603  -2.552  -1.902  1.00  0.00           C  
HETATM   19  O3  UNL     1      -3.346  -3.755  -2.023  1.00  0.00           O  
HETATM   20  C17 UNL     1      -1.231  -2.944  -2.512  1.00  0.00           C  
HETATM   21  C18 UNL     1      -0.526  -3.911  -1.657  1.00  0.00           C  
HETATM   22  C19 UNL     1      -0.045  -3.455  -0.328  1.00  0.00           C  
HETATM   23  C20 UNL     1       1.028  -2.416  -0.557  1.00  0.00           C  
HETATM   24  O4  UNL     1       0.835  -1.206  -0.382  1.00  0.00           O  
HETATM   25  O5  UNL     1       2.248  -2.834  -0.971  1.00  0.00           O  
HETATM   26  C21 UNL     1       3.415  -2.174  -1.259  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.322  -1.090  -2.310  1.00  0.00           C  
HETATM   28  C23 UNL     1       2.495  -1.618  -3.459  1.00  0.00           C  
HETATM   29  O6  UNL     1       2.228  -0.622  -4.394  1.00  0.00           O  
HETATM   30  P1  UNL     1       1.312  -1.150  -5.679  1.00  0.00           P  
HETATM   31  O7  UNL     1      -0.113  -0.642  -5.650  1.00  0.00           O  
HETATM   32  O8  UNL     1       1.224  -2.845  -5.614  1.00  0.00           O  
HETATM   33  O9  UNL     1       2.083  -0.737  -7.123  1.00  0.00           O  
HETATM   34  O10 UNL     1       4.548  -0.616  -2.652  1.00  0.00           O  
HETATM   35  C24 UNL     1       5.135   0.587  -2.386  1.00  0.00           C  
HETATM   36  O11 UNL     1       4.481   1.405  -1.679  1.00  0.00           O  
HETATM   37  C25 UNL     1       6.460   0.920  -2.909  1.00  0.00           C  
HETATM   38  C26 UNL     1       7.542   1.121  -1.944  1.00  0.00           C  
HETATM   39  C27 UNL     1       7.993   0.031  -1.068  1.00  0.00           C  
HETATM   40  C28 UNL     1       7.056  -0.536  -0.060  1.00  0.00           C  
HETATM   41  C29 UNL     1       7.675  -1.639   0.736  1.00  0.00           C  
HETATM   42  C30 UNL     1       8.914  -1.421   1.472  1.00  0.00           C  
HETATM   43  C31 UNL     1       8.970  -0.456   2.566  1.00  0.00           C  
HETATM   44  C32 UNL     1       8.712   0.972   2.279  1.00  0.00           C  
HETATM   45  C33 UNL     1       8.888   1.727   3.608  1.00  0.00           C  
HETATM   46  C34 UNL     1       8.637   3.206   3.418  1.00  0.00           C  
HETATM   47  C35 UNL     1       9.565   3.850   2.423  1.00  0.00           C  
HETATM   48  C36 UNL     1       8.848   3.909   4.747  1.00  0.00           C  
HETATM   49  H1  UNL     1     -14.940   1.818   4.593  1.00  0.00           H  
HETATM   50  H2  UNL     1     -13.475   2.493   5.399  1.00  0.00           H  
HETATM   51  H3  UNL     1     -14.303   1.119   6.164  1.00  0.00           H  
HETATM   52  H4  UNL     1     -12.201   0.514   4.605  1.00  0.00           H  
HETATM   53  H5  UNL     1     -13.674  -0.462   4.652  1.00  0.00           H  
HETATM   54  H6  UNL     1     -14.664   0.600   2.635  1.00  0.00           H  
HETATM   55  H7  UNL     1     -13.093   1.096   0.987  1.00  0.00           H  
HETATM   56  H8  UNL     1     -10.902   1.021   3.232  1.00  0.00           H  
HETATM   57  H9  UNL     1     -10.744   0.456   1.563  1.00  0.00           H  
HETATM   58  H10 UNL     1     -11.212   2.710   0.729  1.00  0.00           H  
HETATM   59  H11 UNL     1     -12.350   3.789   2.239  1.00  0.00           H  
HETATM   60  H12 UNL     1      -8.821   3.300   2.391  1.00  0.00           H  
HETATM   61  H13 UNL     1      -9.203   1.155   0.313  1.00  0.00           H  
HETATM   62  H14 UNL     1      -6.628   2.559   1.504  1.00  0.00           H  
HETATM   63  H15 UNL     1      -7.204   0.411  -0.535  1.00  0.00           H  
HETATM   64  H16 UNL     1      -4.518   1.682   0.501  1.00  0.00           H  
HETATM   65  H17 UNL     1      -3.434   0.208  -1.030  1.00  0.00           H  
HETATM   66  H18 UNL     1      -6.384  -0.797  -1.762  1.00  0.00           H  
HETATM   67  H19 UNL     1      -5.302  -2.190  -3.272  1.00  0.00           H  
HETATM   68  H20 UNL     1      -2.811  -0.547  -2.776  1.00  0.00           H  
HETATM   69  H21 UNL     1      -3.482  -2.835  -4.356  1.00  0.00           H  
HETATM   70  H22 UNL     1      -2.457  -2.184  -0.927  1.00  0.00           H  
HETATM   71  H23 UNL     1      -2.926  -4.402  -2.606  1.00  0.00           H  
HETATM   72  H24 UNL     1      -1.488  -3.462  -3.474  1.00  0.00           H  
HETATM   73  H25 UNL     1      -0.702  -2.027  -2.750  1.00  0.00           H  
HETATM   74  H26 UNL     1       0.389  -4.255  -2.241  1.00  0.00           H  
HETATM   75  H27 UNL     1      -1.132  -4.859  -1.585  1.00  0.00           H  
HETATM   76  H28 UNL     1       0.421  -4.304   0.191  1.00  0.00           H  
HETATM   77  H29 UNL     1      -0.830  -3.000   0.311  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.132  -2.948  -1.677  1.00  0.00           H  
HETATM   79  H31 UNL     1       3.957  -1.803  -0.349  1.00  0.00           H  
HETATM   80  H32 UNL     1       2.748  -0.265  -1.790  1.00  0.00           H  
HETATM   81  H33 UNL     1       2.983  -2.438  -3.983  1.00  0.00           H  
HETATM   82  H34 UNL     1       1.539  -1.982  -3.065  1.00  0.00           H  
HETATM   83  H35 UNL     1       0.565  -3.053  -4.875  1.00  0.00           H  
HETATM   84  H36 UNL     1       1.465  -0.289  -7.754  1.00  0.00           H  
HETATM   85  H37 UNL     1       6.294   1.869  -3.531  1.00  0.00           H  
HETATM   86  H38 UNL     1       6.753   0.184  -3.725  1.00  0.00           H  
HETATM   87  H39 UNL     1       7.336   2.028  -1.294  1.00  0.00           H  
HETATM   88  H40 UNL     1       8.489   1.474  -2.500  1.00  0.00           H  
HETATM   89  H41 UNL     1       8.927   0.409  -0.536  1.00  0.00           H  
HETATM   90  H42 UNL     1       8.425  -0.829  -1.675  1.00  0.00           H  
HETATM   91  H43 UNL     1       6.496   0.225   0.491  1.00  0.00           H  
HETATM   92  H44 UNL     1       6.199  -1.080  -0.628  1.00  0.00           H  
HETATM   93  H45 UNL     1       7.724  -2.532   0.049  1.00  0.00           H  
HETATM   94  H46 UNL     1       6.874  -1.907   1.521  1.00  0.00           H  
HETATM   95  H47 UNL     1       9.226  -2.454   1.871  1.00  0.00           H  
HETATM   96  H48 UNL     1       9.738  -1.243   0.699  1.00  0.00           H  
HETATM   97  H49 UNL     1      10.047  -0.485   2.983  1.00  0.00           H  
HETATM   98  H50 UNL     1       8.397  -0.803   3.489  1.00  0.00           H  
HETATM   99  H51 UNL     1       7.720   1.256   1.939  1.00  0.00           H  
HETATM  100  H52 UNL     1       9.476   1.370   1.567  1.00  0.00           H  
HETATM  101  H53 UNL     1       8.191   1.349   4.375  1.00  0.00           H  
HETATM  102  H54 UNL     1       9.925   1.601   3.979  1.00  0.00           H  
HETATM  103  H55 UNL     1       7.605   3.334   3.061  1.00  0.00           H  
HETATM  104  H56 UNL     1       9.021   4.082   1.469  1.00  0.00           H  
HETATM  105  H57 UNL     1      10.494   3.254   2.239  1.00  0.00           H  
HETATM  106  H58 UNL     1       9.878   4.843   2.809  1.00  0.00           H  
HETATM  107  H59 UNL     1       7.850   4.033   5.230  1.00  0.00           H  
HETATM  108  H60 UNL     1       9.452   3.235   5.383  1.00  0.00           H  
HETATM  109  H61 UNL     1       9.370   4.881   4.616  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4    4   54
CONECT    4    5   55
CONECT    5    6   56   57
CONECT    6    7    8   58
CONECT    7   59
CONECT    8    9    9   60
CONECT    9   10   61
CONECT   10   11   11   62
CONECT   11   12   63
CONECT   12   13   13   64
CONECT   13   14   65
CONECT   14   15   15   66
CONECT   15   16   67
CONECT   16   17   18   68
CONECT   17   69
CONECT   18   19   20   70
CONECT   19   71
CONECT   20   21   72   73
CONECT   21   22   74   75
CONECT   22   23   76   77
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   78   79
CONECT   27   28   34   80
CONECT   28   29   81   82
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   83
CONECT   33   84
CONECT   34   35
CONECT   35   36   36   37
CONECT   37   38   85   86
CONECT   38   39   87   88
CONECT   39   40   89   90
CONECT   40   41   91   92
CONECT   41   42   93   94
CONECT   42   43   95   96
CONECT   43   44   97   98
CONECT   44   45   99  100
CONECT   45   46  101  102
CONECT   46   47   48  103
CONECT   47  104  105  106
CONECT   48  107  108  109
END

HMDB0267486
     RDKit          3D
PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0)
109108  0  0  0  0  0  0  0  0999 V2000
  -14.0319    1.5769    5.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2593    0.5561    4.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5962    0.7212    2.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7167    0.9973    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2965    1.1849    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8383    2.5689    1.8035 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.4340    3.5929    2.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3681    2.6047    1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6643    1.8414    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2144    1.8933    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5923    1.0753    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527    1.0105   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5426    0.2050   -0.9513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3153   -0.7004   -1.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7030   -1.5081   -2.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2361   -1.5452   -2.8496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0139   -1.9853   -4.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6029   -2.5523   -1.9021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3459   -3.7549   -2.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2309   -2.9445   -2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -3.9111   -1.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0452   -3.4553   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0279   -2.4163   -0.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8348   -1.2064   -0.3822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -2.8345   -0.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4147   -2.1740   -1.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3224   -1.0904   -2.3103 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4953   -1.6179   -3.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2285   -0.6216   -4.3936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.1498   -5.6789 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1134   -0.6417   -5.6502 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -2.8451   -5.6144 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -0.7366   -7.1226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5484   -0.6160   -2.6523 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349    0.5870   -2.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    1.4046   -1.6789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602    0.9199   -2.9093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417    1.1209   -1.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9933    0.0311   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0556   -0.5364   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6751   -1.6388    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140   -1.4211    1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9699   -0.4562    2.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7121    0.9721    2.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8882    1.7266    3.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6372    3.2056    3.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648    3.8500    2.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8485    3.9093    4.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9399    1.8180    4.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4754    2.4930    5.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3029    1.1187    6.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2013    0.5144    4.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6742   -0.4624    4.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6637    0.6001    2.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0926    1.0962    0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9024    1.0212    3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7443    0.4558    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2124    2.7097    0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3502    3.7890    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8213    3.2998    2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2035    1.1546    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6277    2.5586    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2037    0.4108   -0.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178    1.6818    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    0.2075   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3838   -0.7969   -1.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023   -2.1904   -3.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107   -0.5472   -2.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4823   -2.8352   -4.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4570   -2.1838   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257   -4.4019   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -3.4624   -3.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -2.0265   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3890   -4.2552   -2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320   -4.8588   -1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205   -4.3036    0.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303   -2.9999    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319   -2.9477   -1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9567   -1.8028   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -0.2650   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9834   -2.4375   -3.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.9819   -3.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5654   -3.0533   -4.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -0.2893   -7.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2942    1.8689   -3.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528    0.1842   -3.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    2.0276   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4891    1.4735   -2.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    0.4093   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -0.8293   -1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4964    0.2247    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1990   -1.0800   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7238   -2.5321    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8745   -1.9067    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2263   -2.4539    1.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7377   -1.2433    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0472   -0.4847    2.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968   -0.8028    3.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7200    1.2560    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4756    1.3699    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1911    1.3493    4.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9251    1.6014    3.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6050    3.3344    3.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0209    4.0818    1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4942    3.2540    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8782    4.8431    2.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502    4.0330    5.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4518    3.2355    5.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695    4.8808    4.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 27 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  6
  7 59  1  0
  8 60  1  0
  9 61  1  0
 10 62  1  0
 11 63  1  0
 12 64  1  0
 13 65  1  0
 14 66  1  0
 15 67  1  0
 16 68  1  6
 17 69  1  0
 18 70  1  1
 19 71  1  0
 20 72  1  0
 20 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 26 78  1  0
 26 79  1  0
 27 80  1  1
 28 81  1  0
 28 82  1  0
 32 83  1  0
 33 84  1  0
 37 85  1  0
 37 86  1  0
 38 87  1  0
 38 88  1  0
 39 89  1  0
 39 90  1  0
 40 91  1  0
 40 92  1  0
 41 93  1  0
 41 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
 43 98  1  0
 44 99  1  0
 44100  1  0
 45101  1  0
 45102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 47106  1  0
 48107  1  0
 48108  1  0
 48109  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R)-2-[(11-Methyldodecanoyl)oxy]-3-{[(5S,6S,7Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy]phosphonate	Generator

Chemical Formula

C₃₆H₆₁O₁₁P

Average Molecular Weight

700.847

Monoisotopic Molecular Weight

700.395149782

IUPAC Name

[(2R)-2-[(11-methyldodecanoyl)oxy]-3-{[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxy]phosphonic acid

Traditional Name

(2R)-2-[(11-methyldodecanoyl)oxy]-3-{[(5S,6S,7Z,9Z,11E,13E,15R,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoyl]oxy}propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCC[C@H](O)[C@@H](O)\C=C/C=C\C=C\C=C\[C@H](O)C\C=C/CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C36H61O11P/c1-4-5-15-22-31(37)23-17-12-9-10-13-18-24-33(38)34(39)25-20-27-35(40)45-28-32(29-46-48(42,43)44)47-36(41)26-19-14-8-6-7-11-16-21-30(2)3/h5,9-10,12-13,15,17-18,23-24,30-34,37-39H,4,6-8,11,14,16,19-22,25-29H2,1-3H3,(H2,42,43,44)/b12-9+,13-10-,15-5-,23-17+,24-18-/t31-,32-,33+,34+/m1/s1

InChI Key

AZIWRSZPUNMXPH-RNQFLEHFSA-N

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Not Available

Not Available

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	5.36	ALOGPS
logP	6.82	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	1.32	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	180.05 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	193.1 m³·mol⁻¹	ChemAxon
Polarizability	79.47 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	267.181	32859911
AllCCS	[M+H-H2O]+	266.679	32859911
AllCCS	[M+Na]+	267.731	32859911
AllCCS	[M+NH4]+	267.613	32859911
AllCCS	[M-H]-	261.801	32859911
AllCCS	[M+Na-2H]-	268.109	32859911
AllCCS	[M+HCOO]-	275.102	32859911
DeepCCS	[M+H]+	260.763	30932474
DeepCCS	[M-H]-	258.938	30932474
DeepCCS	[M-2H]-	292.181	30932474
DeepCCS	[M+Na]+	266.369	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0)	[H][C@@](COC(=O)CCC[C@H](O)[C@@H](O)\C=C/C=C\C=C\C=C\[C@H](O)C\C=C/CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C	5535.9	Standard polar	33892256
PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0)	[H][C@@](COC(=O)CCC[C@H](O)[C@@H](O)\C=C/C=C\C=C\C=C\[C@H](O)C\C=C/CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C	4225.2	Standard non polar	33892256
PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0)	[H][C@@](COC(=O)CCC[C@H](O)[C@@H](O)\C=C/C=C\C=C\C=C\[C@H](O)C\C=C/CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCC(C)C	5189.7	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 - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) 10V, Positive-QTOF	splash10-00di-0000000900-5e81a7b7a5959e5411df	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) 20V, Positive-QTOF	splash10-00i0-0000009900-e4ab9b10cbff178d4461	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) 40V, Positive-QTOF	splash10-05i0-0009094600-82bc997bbe13071619d7	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) 10V, Negative-QTOF	splash10-0002-0000009000-636a614bc417993d56f9	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) 20V, Negative-QTOF	splash10-0002-1139515000-a53d3af2be8ba967f3a5	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) 40V, Negative-QTOF	splash10-01ot-1149111000-ab9d2cf2479fb4abe5cf	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) 10V, Positive-QTOF	splash10-0f89-0000009500-572c532d34daa9272f1a	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) 20V, Positive-QTOF	splash10-0udi-0000007900-626336632c7dc4628c8b	2021-09-28	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) 40V, Positive-QTOF	splash10-0udi-0005509100-e7800c59853e693a40dd	2021-09-28	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

Not Available

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

Hajeyah AA, Griffiths WJ, Wang Y, Finch AJ, O'Donnell VB: The Biosynthesis of Enzymatically Oxidized Lipids. Front Endocrinol (Lausanne). 2020 Nov 19;11:591819. doi: 10.3389/fendo.2020.591819. eCollection 2020. [PubMed:33329396 ]

Only showing the first 10 proteins. There are 61 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Phospholipase D2

General function:: Involved in protein binding
Specific function:: May have a role in signal-induced cytoskeletal regulation and/or endocytosis (By similarity).
Gene Name:: PLD2
Uniprot ID:: O14939
Molecular weight:: 104656.485

Enzyme Details

2. Diacylglycerol kinase theta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:: DGKQ
Uniprot ID:: P52824
Molecular weight:: 101154.0

Enzyme Details

3. Diacylglycerol kinase gamma

General function:: Involved in diacylglycerol kinase activity
Specific function:: Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:: DGKG
Uniprot ID:: P49619
Molecular weight:: 89095.3

Enzyme Details

4. Lipid phosphate phosphohydrolase 2

General function:: Involved in catalytic activity
Specific function:: Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is PA > C-1-P > LPA > S-1-P.
Gene Name:: PPAP2C
Uniprot ID:: O43688
Molecular weight:: 32573.435

Enzyme Details

5. Diacylglycerol kinase alpha

General function:: Involved in diacylglycerol kinase activity
Specific function:: Upon cell stimulation converts the second messenger diacylglycerol into phosphatidate, initiating the resynthesis of phosphatidylinositols and attenuating protein kinase C activity
Gene Name:: DGKA
Uniprot ID:: P23743
Molecular weight:: 82629.5

Enzyme Details

6. Diacylglycerol kinase delta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Isoform 2 may be involved in cell growth and tumorigenesis. Involved in clathrin-dependent endocytosis
Gene Name:: DGKD
Uniprot ID:: Q16760
Molecular weight:: 134524.2

Enzyme Details

7. Lipid phosphate phosphohydrolase 1

General function:: Involved in catalytic activity
Specific function:: Broad-specificity phosphohydrolase that dephosphorylates exogenous bioactive glycerolipids and sphingolipids. Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). Pivotal regulator of lysophosphatidic acid (LPA) signaling in the cardiovascular system. Major enzyme responsible of dephosphorylating LPA in platelets, which terminates signaling actions of LPA. May control circulating, and possibly also regulate localized, LPA levels resulting from platelet activation. It has little activity towards ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA > PA > S-1-P > C-1-P. It's down-regulation may contribute to the development of colon adenocarcinoma.
Gene Name:: PPAP2A
Uniprot ID:: O14494
Molecular weight:: 32155.715

Enzyme Details

8. Diacylglycerol kinase beta

General function:: Involved in diacylglycerol kinase activity
Specific function:: Exhibits high phosphorylation activity for long-chain diacylglycerols
Gene Name:: DGKB
Uniprot ID:: Q9Y6T7
Molecular weight:: 90594.7

Enzyme Details

9. Diacylglycerol kinase iota

General function:: Involved in diacylglycerol kinase activity
Specific function:: ATP + 1,2-diacylglycerol = ADP + 1,2-diacyl- sn-glycerol 3-phosphate
Gene Name:: DGKI
Uniprot ID:: O75912
Molecular weight:: 116996.2

Enzyme Details

10. Lipid phosphate phosphohydrolase 3

General function:: Involved in catalytic activity
Specific function:: Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA = PA > C-1-P > S-1-P. May be involved in cell adhesion and in cell-cell interactions.
Gene Name:: PPAP2B
Uniprot ID:: O14495
Molecular weight:: 35115.61

Only showing the first 10 proteins. There are 61 proteins in total.

Show all enzymes and transporters

Showing metabocard for PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0) (HMDB0267486)

MOL for HMDB0267486 (PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0))

3D MOL for HMDB0267486 (PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0))

3D SDF for HMDB0267486 (PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0))

3D-SDF for HMDB0267486 (PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0))

PDB for HMDB0267486 (PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0))

3D PDB for HMDB0267486 (PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0))

SMILES for HMDB0267486 (PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0))

INCHI for HMDB0267486 (PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0))

Structure for HMDB0267486 (PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0))

3D Structure for HMDB0267486 (PA(20:5(7Z,9Z,11E,13E,17Z)-3OH(5,6,15)/i-13:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes