Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 02:37:19 UTC

Update Date

2022-11-30 19:25:53 UTC

HMDB ID

HMDB0114755

Secondary Accession Numbers

None

Metabolite Identification

Common Name

LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)

Description

LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) is a lysophosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. Lysophosphatidic acids can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) or C-2 (sn-2) position. Fatty acids containing 16 and 18 carbons are the most common. LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0), in particular, consists of one chain of docosahexaenoic acid at the C-1 position. Lysophosphatidic acid is the simplest possible glycerophospholipid. It is the biosynthetic precursor of phosphatidic acid. Although it is present at very low levels only in animal tissues, it is extremely important biologically, influencing many biochemical processes.

Structure

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

LPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
  Mrv1652309221723012D          

 33 32  0  0  1  0            999 V2000
    9.1943   -4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108   -3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0277   -5.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8442   -4.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0193   -4.4722    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810   -4.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710   -4.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -4.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -4.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -5.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -3.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1710   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8851   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7101   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4243   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1384   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  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  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

HMDB0114755
     RDKit          3D
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
 72 71  0  0  0  0  0  0  0  0999 V2000
  -10.7007    0.8865   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6264    0.7005   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1056   -0.6642   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8772   -1.0064   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8270   -0.0029   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125   -0.1957    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325   -0.4502    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415   -0.5858   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    0.3162   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.3391   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    1.8532    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021    1.8543    2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949    1.3540    2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    0.6567    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    1.4805    2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    1.0611    2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -0.2453    3.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -1.2392    2.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -1.2453    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -0.1312    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.7303   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.8509   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -3.0478   -0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -1.5984   -1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459   -2.5988   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6369   -1.9225   -2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657   -1.3494   -3.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769   -0.8483   -1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    0.0924   -1.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    1.2929   -0.6029 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.3575    1.7301   -1.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771    0.7165    0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    2.6008   -0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2249    1.8241   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1729    1.0223    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3992    0.0499   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1675    0.7664   -2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9455    1.5282   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8320   -1.4811   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5797   -2.0568   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2114    1.0508   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -0.1241   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238   -0.1272    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -0.6048    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -0.8031   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745   -1.6466   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    0.1162   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    1.9021   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872    3.0306    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133    1.6500    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    2.3667    3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    1.4803    3.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    0.4817    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.3964    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214    2.4920    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.8021    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.7731    3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -0.0516    4.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -2.2004    3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -2.1830    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    0.1476    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.7135    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    0.0677   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -1.0363   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601   -3.0487   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   -3.3352   -2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3986   -2.6662   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618   -1.0047   -3.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414   -0.2758   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587   -1.2564   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8569    1.3197    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886    3.0374    0.3733 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 32 71  1  0
 33 72  1  0
M  END

LPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
  Mrv1652309221723012D          

 33 32  0  0  1  0            999 V2000
    9.1943   -4.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108   -3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0277   -5.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8442   -4.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0193   -4.4722    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.3810   -4.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6710   -4.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -4.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -4.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6798   -5.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5233   -3.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0951   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1278   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1255   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6646   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9178   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6319   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4569   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1710   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8851   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7101   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4243   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1384   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  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  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0114755

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h3-4,6-7,9-10,12-13,15-16,18-19,24,26H,2,5,8,11,14,17,20-23H2,1H3,(H2,28,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

> <INCHI_KEY>
UWHSPTWBPTXYMF-KUBAVDMBSA-N

> <FORMULA>
C25H39O7P

> <MOLECULAR_WEIGHT>
482.554

> <EXACT_MASS>
482.243340594

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.2451269818856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-hydroxypropoxy}phosphonic acid

> <ALOGPS_LOGP>
5.26

> <JCHEM_LOGP>
5.4543558983333345

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531115833852953

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5053177815348597

> <JCHEM_PKA_STRONGEST_BASIC>
-3.403999893227513

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
139.28600000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-hydroxypropoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0114755
     RDKit          3D
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
 72 71  0  0  0  0  0  0  0  0999 V2000
  -10.7007    0.8865   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6264    0.7005   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1056   -0.6642   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8772   -1.0064   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8270   -0.0029   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125   -0.1957    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325   -0.4502    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415   -0.5858   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    0.3162   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.3391   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    1.8532    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021    1.8543    2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949    1.3540    2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    0.6567    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    1.4805    2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    1.0611    2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -0.2453    3.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -1.2392    2.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -1.2453    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -0.1312    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.7303   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.8509   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -3.0478   -0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -1.5984   -1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459   -2.5988   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6369   -1.9225   -2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657   -1.3494   -3.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769   -0.8483   -1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    0.0924   -1.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    1.2929   -0.6029 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.3575    1.7301   -1.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771    0.7165    0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    2.6008   -0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2249    1.8241   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1729    1.0223    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3992    0.0499   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1675    0.7664   -2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9455    1.5282   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8320   -1.4811   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5797   -2.0568   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2114    1.0508   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -0.1241   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238   -0.1272    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -0.6048    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -0.8031   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745   -1.6466   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    0.1162   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    1.9021   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872    3.0306    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133    1.6500    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    2.3667    3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    1.4803    3.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    0.4817    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.3964    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214    2.4920    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.8021    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.7731    3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -0.0516    4.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -2.2004    3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -2.1830    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    0.1476    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.7135    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    0.0677   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -1.0363   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601   -3.0487   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   -3.3352   -2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3986   -2.6662   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618   -1.0047   -3.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414   -0.2758   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587   -1.2564   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8569    1.3197    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886    3.0374    0.3733 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 32 71  1  0
 33 72  1  0
M  END

HEADER    PROTEIN                                 22-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-SEP-17         0                                  
HETATM    1  O   UNK     0      17.163  -8.364   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      18.687  -6.808   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      18.718  -9.888   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      20.243  -8.332   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0      18.703  -8.348   0.000  0.00  0.00           P+0
HETATM    6  C   UNK     0      15.645  -7.509   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.319  -8.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.977  -7.537   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.652  -8.321   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      14.336  -9.833   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.310  -7.566   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.310  -6.126   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.977  -8.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.644  -7.566   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.311  -8.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.771  -8.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.438  -7.566   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.105  -8.337   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.565  -8.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.768  -7.566   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.101  -8.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.641  -8.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.974  -7.566   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.307  -8.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.847  -8.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.180  -7.566   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.513  -8.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -12.053  -8.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.386  -7.566   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -14.719  -8.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.259  -8.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -17.592  -7.566   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -18.925  -8.337   0.000  0.00  0.00           C+0
CONECT    1    6    5                                                       
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    1    2    3    4                                             
CONECT    6    1    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8   11                                                       
CONECT   10    7                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   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                                                       
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                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

COMPND    HMDB0114755
HETATM    1  C1  UNL     1     -10.701   0.886  -0.750  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.626   0.700  -1.817  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.106  -0.664  -1.754  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.877  -1.006  -1.518  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.827  -0.003  -1.277  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.212  -0.196   0.063  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.933  -0.450   0.188  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.941  -0.586  -0.866  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.803   0.316  -0.939  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.477   1.339  -0.202  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.203   1.853   0.912  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.702   1.854   2.279  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.595   1.354   2.695  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.551   0.657   1.954  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.690   1.481   2.104  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.799   1.061   2.670  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.933  -0.245   3.210  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.856  -1.239   2.727  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.680  -1.245   1.750  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.870  -0.131   0.825  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.548  -0.730  -0.581  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.462  -1.851  -0.899  1.00  0.00           C  
HETATM   23  O1  UNL     1       4.265  -3.048  -0.534  1.00  0.00           O  
HETATM   24  O2  UNL     1       5.612  -1.598  -1.642  1.00  0.00           O  
HETATM   25  C23 UNL     1       6.546  -2.599  -1.997  1.00  0.00           C  
HETATM   26  C24 UNL     1       7.637  -1.923  -2.792  1.00  0.00           C  
HETATM   27  O3  UNL     1       7.066  -1.349  -3.915  1.00  0.00           O  
HETATM   28  C25 UNL     1       8.277  -0.848  -1.949  1.00  0.00           C  
HETATM   29  O4  UNL     1       7.318   0.092  -1.542  1.00  0.00           O  
HETATM   30  P1  UNL     1       8.021   1.293  -0.603  1.00  0.00           P  
HETATM   31  O5  UNL     1       9.358   1.730  -1.174  1.00  0.00           O  
HETATM   32  O6  UNL     1       8.277   0.717   0.979  1.00  0.00           O  
HETATM   33  O7  UNL     1       6.960   2.601  -0.484  1.00  0.00           O  
HETATM   34  H1  UNL     1     -11.225   1.824  -0.980  1.00  0.00           H  
HETATM   35  H2  UNL     1     -10.173   1.022   0.226  1.00  0.00           H  
HETATM   36  H3  UNL     1     -11.399   0.050  -0.703  1.00  0.00           H  
HETATM   37  H4  UNL     1     -10.168   0.766  -2.823  1.00  0.00           H  
HETATM   38  H5  UNL     1      -8.946   1.528  -1.792  1.00  0.00           H  
HETATM   39  H6  UNL     1      -9.832  -1.481  -1.923  1.00  0.00           H  
HETATM   40  H7  UNL     1      -7.580  -2.057  -1.491  1.00  0.00           H  
HETATM   41  H8  UNL     1      -7.211   1.051  -1.252  1.00  0.00           H  
HETATM   42  H9  UNL     1      -6.074  -0.124  -2.065  1.00  0.00           H  
HETATM   43  H10 UNL     1      -6.824  -0.127   0.965  1.00  0.00           H  
HETATM   44  H11 UNL     1      -4.563  -0.605   1.228  1.00  0.00           H  
HETATM   45  H12 UNL     1      -4.366  -0.803  -1.887  1.00  0.00           H  
HETATM   46  H13 UNL     1      -3.475  -1.647  -0.641  1.00  0.00           H  
HETATM   47  H14 UNL     1      -2.051   0.116  -1.774  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.522   1.902  -0.534  1.00  0.00           H  
HETATM   49  H16 UNL     1      -3.287   3.031   0.642  1.00  0.00           H  
HETATM   50  H17 UNL     1      -4.313   1.650   0.945  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.388   2.367   3.067  1.00  0.00           H  
HETATM   52  H19 UNL     1      -1.414   1.480   3.809  1.00  0.00           H  
HETATM   53  H20 UNL     1      -0.670   0.482   0.892  1.00  0.00           H  
HETATM   54  H21 UNL     1      -0.409  -0.396   2.351  1.00  0.00           H  
HETATM   55  H22 UNL     1       0.621   2.492   1.702  1.00  0.00           H  
HETATM   56  H23 UNL     1       2.617   1.802   2.732  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.986  -0.773   3.497  1.00  0.00           H  
HETATM   58  H25 UNL     1       2.331  -0.052   4.311  1.00  0.00           H  
HETATM   59  H26 UNL     1       2.837  -2.200   3.350  1.00  0.00           H  
HETATM   60  H27 UNL     1       4.292  -2.183   1.614  1.00  0.00           H  
HETATM   61  H28 UNL     1       4.953   0.148   0.700  1.00  0.00           H  
HETATM   62  H29 UNL     1       3.213   0.714   0.870  1.00  0.00           H  
HETATM   63  H30 UNL     1       3.671   0.068  -1.347  1.00  0.00           H  
HETATM   64  H31 UNL     1       2.482  -1.036  -0.615  1.00  0.00           H  
HETATM   65  H32 UNL     1       6.960  -3.049  -1.069  1.00  0.00           H  
HETATM   66  H33 UNL     1       6.000  -3.335  -2.621  1.00  0.00           H  
HETATM   67  H34 UNL     1       8.399  -2.666  -3.058  1.00  0.00           H  
HETATM   68  H35 UNL     1       6.162  -1.005  -3.765  1.00  0.00           H  
HETATM   69  H36 UNL     1       9.041  -0.276  -2.511  1.00  0.00           H  
HETATM   70  H37 UNL     1       8.759  -1.256  -1.042  1.00  0.00           H  
HETATM   71  H38 UNL     1       8.857   1.320   1.489  1.00  0.00           H  
HETATM   72  H39 UNL     1       7.089   3.037   0.373  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4    4   39
CONECT    4    5   40
CONECT    5    6   41   42
CONECT    6    7    7   43
CONECT    7    8   44
CONECT    8    9   45   46
CONECT    9   10   10   47
CONECT   10   11   48
CONECT   11   12   49   50
CONECT   12   13   13   51
CONECT   13   14   52
CONECT   14   15   53   54
CONECT   15   16   16   55
CONECT   16   17   56
CONECT   17   18   57   58
CONECT   18   19   19   59
CONECT   19   20   60
CONECT   20   21   61   62
CONECT   21   22   63   64
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   65   66
CONECT   26   27   28   67
CONECT   27   68
CONECT   28   29   69   70
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   71
CONECT   33   72
END

HMDB0114755
     RDKit          3D
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)
 72 71  0  0  0  0  0  0  0  0999 V2000
  -10.7007    0.8865   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6264    0.7005   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1056   -0.6642   -1.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8772   -1.0064   -1.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8270   -0.0029   -1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2125   -0.1957    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325   -0.4502    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9415   -0.5858   -0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    0.3162   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4772    1.3391   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027    1.8532    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021    1.8543    2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949    1.3540    2.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5508    0.6567    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    1.4805    2.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    1.0611    2.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9331   -0.2453    3.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -1.2392    2.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -1.2453    1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -0.1312    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.7303   -0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -1.8509   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649   -3.0478   -0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117   -1.5984   -1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459   -2.5988   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6369   -1.9225   -2.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657   -1.3494   -3.9148 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2769   -0.8483   -1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3182    0.0924   -1.5423 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0212    1.2929   -0.6029 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.3575    1.7301   -1.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771    0.7165    0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    2.6008   -0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2249    1.8241   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1729    1.0223    0.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3992    0.0499   -0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1675    0.7664   -2.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9455    1.5282   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8320   -1.4811   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5797   -2.0568   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2114    1.0508   -1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0736   -0.1241   -2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8238   -0.1272    0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628   -0.6048    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3660   -0.8031   -1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745   -1.6466   -0.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0511    0.1162   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5222    1.9021   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872    3.0306    0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133    1.6500    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    2.3667    3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142    1.4803    3.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695    0.4817    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4088   -0.3964    2.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6214    2.4920    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.8021    2.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861   -0.7731    3.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -0.0516    4.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375   -2.2004    3.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -2.1830    1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    0.1476    0.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.7135    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711    0.0677   -1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4823   -1.0363   -0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9601   -3.0487   -1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997   -3.3352   -2.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3986   -2.6662   -3.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1618   -1.0047   -3.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414   -0.2758   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7587   -1.2564   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8569    1.3197    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0886    3.0374    0.3733 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
 10 48  1  0
 11 49  1  0
 11 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  0
 19 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 32 71  1  0
 33 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Docosahexaenoyl-glycero-3-phosphate	HMDB
1-Docosahexaenoyl-lysophosphatidic acid	HMDB
LPA(22:6)	HMDB
LPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z))	HMDB
LPA(22:6n3/0:0)	HMDB
LPA(22:6W3/0:0)	HMDB
LPA(22:6n3)	HMDB
LPA(22:6W3)	HMDB
Lysophosphatidic acid(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	HMDB
Lysophosphatidic acid(22:6)	HMDB
Lysophosphatidic acid(22:6(4Z,7Z,10Z,13Z,16Z,19Z))	HMDB
Lysophosphatidic acid(22:6n3/0:0)	HMDB
Lysophosphatidic acid(22:6W3/0:0)	HMDB
Lysophosphatidic acid(22:6n3)	HMDB
Lysophosphatidic acid(22:6W3)	HMDB
LPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	HMDB
Lysophosphatidic acid(22:6/0:0)	HMDB
1-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-phosphatidic acid	HMDB
1-(4Z,7Z,10Z,13Z,16Z,19Z-Docosahexaenoyl)-glycero-3-phosphate	HMDB
LPA(22:6/0:0)	HMDB
1-docosahexaenoyl-glycero-3-phosphate	SMPDB, HMDB
1-docosahexaenoyl-lysophosphatidic acid	SMPDB, HMDB
LPA(22:6)	SMPDB, HMDB
LPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z))	SMPDB, HMDB
LPA(22:6n3/0:0)	SMPDB, HMDB
LPA(22:6w3/0:0)	SMPDB, HMDB
LPA(22:6n3)	SMPDB, HMDB
LPA(22:6w3)	SMPDB, HMDB
Lysophosphatidic acid(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	SMPDB, HMDB
Lysophosphatidic acid(22:6)	SMPDB, HMDB
Lysophosphatidic acid(22:6(4Z,7Z,10Z,13Z,16Z,19Z))	SMPDB, HMDB
Lysophosphatidic acid(22:6n3/0:0)	SMPDB, HMDB
Lysophosphatidic acid(22:6w3/0:0)	SMPDB, HMDB
Lysophosphatidic acid(22:6n3)	SMPDB, HMDB

Chemical Formula

C₂₅H₃₉O₇P

Average Molecular Weight

482.554

Monoisotopic Molecular Weight

482.243340594

IUPAC Name

{3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-hydroxypropoxy}phosphonic acid

Traditional Name

3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-2-hydroxypropoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(O)COP(O)(O)=O

InChI Identifier

InChI=1S/C25H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(27)31-22-24(26)23-32-33(28,29)30/h3-4,6-7,9-10,12-13,15-16,18-19,24,26H,2,5,8,11,14,17,20-23H2,1H3,(H2,28,29,30)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-

InChI Key

UWHSPTWBPTXYMF-KUBAVDMBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acylglycerol-3-phosphates. These are lysophosphatidic acids where the glycerol is esterified with a fatty acid at O-1 position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphates

Direct Parent

1-acylglycerol-3-phosphates

Alternative Parents

Substituents

1-acylglycerol-3-phosphate
Fatty acid ester
Monoalkyl phosphate
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Not Available

Physical Properties

State

Solid

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	5.26	ALOGPS
logP	5.45	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	1.51	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	139.29 m³·mol⁻¹	ChemAxon
Polarizability	51.25 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
DarkChem	[M+H]+	225.518	31661259
DarkChem	[M-H]-	220.782	31661259
DeepCCS	[M+H]+	208.31	30932474
DeepCCS	[M-H]-	205.952	30932474
DeepCCS	[M-2H]-	239.167	30932474
DeepCCS	[M+Na]+	214.403	30932474
AllCCS	[M+H]+	221.4	32859911
AllCCS	[M+H-H2O]+	219.5	32859911
AllCCS	[M+NH4]+	223.1	32859911
AllCCS	[M+Na]+	223.6	32859911
AllCCS	[M-H]-	217.8	32859911
AllCCS	[M+Na-2H]-	221.3	32859911
AllCCS	[M+HCOO]-	225.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(O)COP(O)(O)=O	4599.3	Standard polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(O)COP(O)(O)=O	3017.4	Standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0)	CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(O)COP(O)(O)=O	3650.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),1TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)O)O[Si](C)(C)C	3754.3	Semi standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),1TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COP(=O)(O)O[Si](C)(C)C	3681.0	Semi standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),2TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3720.5	Semi standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),2TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3354.5	Standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),2TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C	3872.1	Standard polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),2TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3636.9	Semi standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),2TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3358.6	Standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),2TMS,isomer #2	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3649.7	Standard polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),3TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3681.1	Semi standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),3TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3381.1	Standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),3TMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C	3304.5	Standard polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),1TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C	3991.3	Semi standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),1TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3893.3	Semi standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),2TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4146.3	Semi standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),2TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3684.0	Standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),2TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3886.3	Standard polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),2TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4082.3	Semi standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),2TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3636.1	Standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),2TBDMS,isomer #2	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3738.8	Standard polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),3TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4315.4	Semi standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),3TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3766.9	Standard non polar	33892256
LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0),3TBDMS,isomer #1	CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3478.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) GC-MS (1 TMS) - 70eV, Positive	splash10-03ds-9242000000-4602fade54dd6637eaa6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 10V, Negative-QTOF	splash10-001i-0000900000-af9603e7213796028bd1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 20V, Negative-QTOF	splash10-001i-0000900000-af9603e7213796028bd1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 40V, Negative-QTOF	splash10-0ugi-2905600000-b371f19b833e13e156e8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 10V, Positive-QTOF	splash10-001i-0000900000-891add96cf4399da9d7e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 20V, Positive-QTOF	splash10-001i-0000900000-891add96cf4399da9d7e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) 40V, Positive-QTOF	splash10-02mi-0905700000-2413df9782d9cfa8bd36	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
De Novo Triacylglycerol Biosynthesis TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/16:1(9Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:3(9Z,12Z,15Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		Not Available
De Novo Triacylglycerol Biosynthesis TG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/20:4(5Z,8Z,11Z,14Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))		Not Available

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

25099673

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

Moritz A, De Graan PN, Gispen WH, Wirtz KW: Phosphatidic acid is a specific activator of phosphatidylinositol-4-phosphate kinase. J Biol Chem. 1992 Apr 15;267(11):7207-10. [PubMed:1313792 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Moolenaar WH, Kruijer W, Tilly BC, Verlaan I, Bierman AJ, de Laat SW: Growth factor-like action of phosphatidic acid. Nature. 1986 Sep 11-17;323(6084):171-3. [PubMed:3748188 ]
Yang CY, Frohman MA: Mitochondria: signaling with phosphatidic acid. Int J Biochem Cell Biol. 2012 Aug;44(8):1346-50. doi: 10.1016/j.biocel.2012.05.006. Epub 2012 May 15. [PubMed:22609101 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0) (HMDB0114755)

MOL for HMDB0114755 (LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0))

3D MOL for HMDB0114755 (LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0))

3D SDF for HMDB0114755 (LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0))

3D-SDF for HMDB0114755 (LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0))

PDB for HMDB0114755 (LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0))

3D PDB for HMDB0114755 (LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0))

SMILES for HMDB0114755 (LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0))

INCHI for HMDB0114755 (LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0))

Structure for HMDB0114755 (LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0))

3D Structure for HMDB0114755 (LysoPA(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra