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Showing metabocard for LysoPA(i-24:0/0:0) (HMDB0114770)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 02:39:47 UTC
Update Date2022-11-30 19:25:54 UTC
HMDB IDHMDB0114770
Secondary Accession NumbersNone
Metabolite Identification
Common NameLysoPA(i-24:0/0:0)
DescriptionLysoPA(i-24:0/0:0) 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(i-24:0/0:0), in particular, consists of one chain of isotetracosanoic 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
Data?1563873519
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0114770 (LysoPA(i-24:0/0:0))

LPA(i-24:0/0:0)
  Mrv1652309221723022D          

 35 34  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
    2.6669   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9025   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6166   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3308   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0449   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7590   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4731   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1872   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1872   -4.8780    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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
Download

3D MOL for HMDB0114770 (LysoPA(i-24:0/0:0))

HMDB0114770
     RDKit          3D
LysoPA(i-24:0/0:0)
 90 89  0  0  0  0  0  0  0  0999 V2000
  -11.2048    2.5479    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9811    1.0332    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4660    0.3414   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5662    0.8893    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0410   -0.4584    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9951   -1.4594   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1334   -1.1092   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065   -0.9115   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893   -2.1565   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170   -2.0336    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904   -0.9736    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -0.7322    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -0.3571    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.3146    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.6598   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.3166    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    0.2714    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    1.5002   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806    2.2412   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.6330   -2.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    0.4201   -2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143    0.5519   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438   -0.7825   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0902   -0.6574    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8135   -0.7874    1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170   -0.3894   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335   -0.2654    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7178    0.0254   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9439   -1.0497   -0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8779    0.2525    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0061    0.5152    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3502    0.7828    1.0728 P   0  0  0  0  0  5  0  0  0  0  0  0
   13.8566    0.9874    2.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3975   -0.5472    0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1621    2.1747    0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2202    2.7283   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4776    2.8947   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0757    3.1153    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6216    0.7258    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2893    1.0030   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0603   -0.5871   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7687    0.1964   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8803    1.4343    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4428    1.4979    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9801   -0.3501    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5884   -0.8807    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0149   -1.7011   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6920   -2.4419    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1126   -1.9633   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4948   -0.2524   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072   -0.6436   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7040   -0.0163   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713   -2.3543    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794   -2.9945   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -1.7052   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842   -3.0382    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217   -0.0061    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4059   -1.1512    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331    0.0823    2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389   -1.5955    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    0.0003    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    0.6022    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -1.6499   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -2.2293    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.2374   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -1.4181   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -1.2037    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    0.5178    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    0.4716    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -0.5520   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    1.2646   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    2.1823    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    2.7449   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    3.1635   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    2.4369   -2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    1.3709   -3.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -0.5452   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    0.3587   -3.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.7758   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0314    1.3417   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040   -1.0677   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -1.5958   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1898    0.5242    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4850   -1.2566    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5641    0.9151   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4051   -0.7043   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333    1.0396    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640   -0.7277    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3543   -1.0292    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5265    2.8291    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
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 29 86  1  0
 30 87  1  0
 30 88  1  0
 34 89  1  0
 35 90  1  0
M  END
Download

3D SDF for HMDB0114770 (LysoPA(i-24:0/0:0))

LPA(i-24:0/0:0)
  Mrv1652309221723022D          

 35 34  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
    2.6669   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6178   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3319   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7601   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1884   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9025   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6166   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3308   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0449   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7590   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4731   -4.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1872   -4.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1872   -4.8780    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  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0114770

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H55O7P/c1-25(2)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-27(29)33-23-26(28)24-34-35(30,31)32/h25-26,28H,3-24H2,1-2H3,(H2,30,31,32)

> <INCHI_KEY>
WNSOEOJJSITOMW-UHFFFAOYSA-N

> <FORMULA>
C27H55O7P

> <MOLECULAR_WEIGHT>
522.704

> <EXACT_MASS>
522.368541109

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.10231602863259

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-hydroxy-3-[(22-methyltricosanoyl)oxy]propoxy}phosphonic acid

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
8.357473599666667

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.531115837556447

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.505317785248875

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4039997949880556

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
141.73600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-[(22-methyltricosanoyl)oxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0114770 (LysoPA(i-24:0/0:0))

HMDB0114770
     RDKit          3D
LysoPA(i-24:0/0:0)
 90 89  0  0  0  0  0  0  0  0999 V2000
  -11.2048    2.5479    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9811    1.0332    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4660    0.3414   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5662    0.8893    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0410   -0.4584    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9951   -1.4594   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1334   -1.1092   -1.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7065   -0.9115   -0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1893   -2.1565   -0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170   -2.0336    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5904   -0.9736    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -0.7322    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314   -0.3571    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396   -1.3146    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -0.6598   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.3166    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    0.2714    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718    1.5002   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806    2.2412   -1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.6330   -2.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    0.4201   -2.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3143    0.5519   -1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0438   -0.7825   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0902   -0.6574    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8135   -0.7874    1.2305 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170   -0.3894   -0.3133 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4335   -0.2654    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7178    0.0254   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9439   -1.0497   -0.9248 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8779    0.2525    0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0061    0.5152    0.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3502    0.7828    1.0728 P   0  0  0  0  0  5  0  0  0  0  0  0
   13.8566    0.9874    2.4906 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3975   -0.5472    0.9709 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1621    2.1747    0.5546 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2202    2.7283   -0.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4776    2.8947   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0757    3.1153    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6216    0.7258    1.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2893    1.0030   -1.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0603   -0.5871   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7687    0.1964   -1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8803    1.4343    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4428    1.4979    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9801   -0.3501    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5884   -0.8807    1.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0149   -1.7011   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6920   -2.4419    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1126   -1.9633   -1.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4948   -0.2524   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1072   -0.6436   -1.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7040   -0.0163   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713   -2.3543    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2794   -2.9945   -0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -1.7052   -0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3842   -3.0382    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217   -0.0061    0.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4059   -1.1512    2.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331    0.0823    2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0389   -1.5955    2.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653    0.0003    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402    0.6022    0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166   -1.6499   -0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -2.2293    0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7106    0.2374   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1272   -1.4181   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -1.2037    1.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4156    0.5178    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    0.4716    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -0.5520   -0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7608    1.2646   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938    2.1823    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    2.7449   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1686    3.1635   -1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0916    2.4369   -2.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7285    1.3709   -3.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885   -0.5452   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    0.3587   -3.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129    0.7758   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0314    1.3417   -1.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040   -1.0677   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3714   -1.5958   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1898    0.5242    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4850   -1.2566    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5641    0.9151   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4051   -0.7043   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333    1.0396    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0640   -0.7277    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3543   -1.0292    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5265    2.8291    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
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 32 33  2  0
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 32 35  1  0
  1 36  1  0
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  8 51  1  0
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 10 55  1  0
 10 56  1  0
 11 57  1  0
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 29 86  1  0
 30 87  1  0
 30 88  1  0
 34 89  1  0
 35 90  1  0
M  END
Download

PDB for HMDB0114770 (LysoPA(i-24:0/0:0))

HEADER    PROTEIN                                 22-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LPA(i-24:0/0:0)                                   
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       4.978  -7.566   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.645  -8.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.312  -7.566   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.979  -8.337   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.354  -7.566   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.687  -8.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.020  -7.566   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.353  -8.337   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.686  -7.566   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.019  -8.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.352  -7.566   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.685  -8.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.018  -7.566   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -12.351  -8.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.684  -7.566   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -15.017  -8.337   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.350  -7.566   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.683  -8.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -19.016  -7.566   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -19.016  -9.106   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   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END
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3D PDB for HMDB0114770 (LysoPA(i-24:0/0:0))

COMPND    HMDB0114770
HETATM    1  C1  UNL     1     -11.205   2.548   0.150  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.981   1.033   0.379  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.466   0.341  -0.831  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.566   0.889   0.779  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.041  -0.458   1.077  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.995  -1.459  -0.010  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.133  -1.109  -1.175  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.707  -0.912  -0.719  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.189  -2.156  -0.102  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.717  -2.034   0.358  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.590  -0.974   1.362  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.324  -0.732   2.034  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.131  -0.357   1.267  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.540  -1.315   0.327  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.290  -0.660  -0.320  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.729  -0.317   0.717  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.966   0.271   0.011  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.572   1.500  -0.709  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.681   2.241  -1.377  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.459   1.633  -2.452  1.00  0.00           C  
HETATM   21  C21 UNL     1       4.266   0.420  -2.232  1.00  0.00           C  
HETATM   22  C22 UNL     1       5.314   0.552  -1.145  1.00  0.00           C  
HETATM   23  C23 UNL     1       6.044  -0.782  -1.065  1.00  0.00           C  
HETATM   24  C24 UNL     1       7.090  -0.657   0.012  1.00  0.00           C  
HETATM   25  O1  UNL     1       6.813  -0.787   1.230  1.00  0.00           O  
HETATM   26  O2  UNL     1       8.417  -0.389  -0.313  1.00  0.00           O  
HETATM   27  C25 UNL     1       9.433  -0.265   0.693  1.00  0.00           C  
HETATM   28  C26 UNL     1      10.718   0.025  -0.071  1.00  0.00           C  
HETATM   29  O3  UNL     1      10.944  -1.050  -0.925  1.00  0.00           O  
HETATM   30  C27 UNL     1      11.878   0.252   0.868  1.00  0.00           C  
HETATM   31  O4  UNL     1      13.006   0.515   0.095  1.00  0.00           O  
HETATM   32  P1  UNL     1      14.350   0.783   1.073  1.00  0.00           P  
HETATM   33  O5  UNL     1      13.857   0.987   2.491  1.00  0.00           O  
HETATM   34  O6  UNL     1      15.398  -0.547   0.971  1.00  0.00           O  
HETATM   35  O7  UNL     1      15.162   2.175   0.555  1.00  0.00           O  
HETATM   36  H1  UNL     1     -12.220   2.728  -0.258  1.00  0.00           H  
HETATM   37  H2  UNL     1     -10.478   2.895  -0.609  1.00  0.00           H  
HETATM   38  H3  UNL     1     -11.076   3.115   1.075  1.00  0.00           H  
HETATM   39  H4  UNL     1     -11.622   0.726   1.249  1.00  0.00           H  
HETATM   40  H5  UNL     1     -12.289   1.003  -1.275  1.00  0.00           H  
HETATM   41  H6  UNL     1     -12.060  -0.587  -0.566  1.00  0.00           H  
HETATM   42  H7  UNL     1     -10.769   0.196  -1.654  1.00  0.00           H  
HETATM   43  H8  UNL     1      -8.880   1.434   0.062  1.00  0.00           H  
HETATM   44  H9  UNL     1      -9.443   1.498   1.732  1.00  0.00           H  
HETATM   45  H10 UNL     1      -7.980  -0.350   1.463  1.00  0.00           H  
HETATM   46  H11 UNL     1      -9.588  -0.881   1.961  1.00  0.00           H  
HETATM   47  H12 UNL     1     -10.015  -1.701  -0.430  1.00  0.00           H  
HETATM   48  H13 UNL     1      -8.692  -2.442   0.458  1.00  0.00           H  
HETATM   49  H14 UNL     1      -8.113  -1.963  -1.922  1.00  0.00           H  
HETATM   50  H15 UNL     1      -8.495  -0.252  -1.772  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.107  -0.644  -1.643  1.00  0.00           H  
HETATM   52  H17 UNL     1      -6.704  -0.016  -0.060  1.00  0.00           H  
HETATM   53  H18 UNL     1      -6.771  -2.354   0.842  1.00  0.00           H  
HETATM   54  H19 UNL     1      -6.279  -2.994  -0.815  1.00  0.00           H  
HETATM   55  H20 UNL     1      -4.193  -1.705  -0.579  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.384  -3.038   0.606  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.922  -0.006   0.837  1.00  0.00           H  
HETATM   58  H23 UNL     1      -5.406  -1.151   2.135  1.00  0.00           H  
HETATM   59  H24 UNL     1      -3.533   0.082   2.837  1.00  0.00           H  
HETATM   60  H25 UNL     1      -3.039  -1.596   2.733  1.00  0.00           H  
HETATM   61  H26 UNL     1      -1.365   0.000   2.032  1.00  0.00           H  
HETATM   62  H27 UNL     1      -2.340   0.602   0.671  1.00  0.00           H  
HETATM   63  H28 UNL     1      -2.117  -1.650  -0.520  1.00  0.00           H  
HETATM   64  H29 UNL     1      -1.179  -2.229   0.874  1.00  0.00           H  
HETATM   65  H30 UNL     1      -0.711   0.237  -0.826  1.00  0.00           H  
HETATM   66  H31 UNL     1       0.127  -1.418  -0.988  1.00  0.00           H  
HETATM   67  H32 UNL     1       1.056  -1.204   1.298  1.00  0.00           H  
HETATM   68  H33 UNL     1       0.416   0.518   1.402  1.00  0.00           H  
HETATM   69  H34 UNL     1       2.735   0.472   0.790  1.00  0.00           H  
HETATM   70  H35 UNL     1       2.271  -0.552  -0.666  1.00  0.00           H  
HETATM   71  H36 UNL     1       0.761   1.265  -1.456  1.00  0.00           H  
HETATM   72  H37 UNL     1       1.094   2.182   0.067  1.00  0.00           H  
HETATM   73  H38 UNL     1       3.332   2.745  -0.593  1.00  0.00           H  
HETATM   74  H39 UNL     1       2.169   3.164  -1.839  1.00  0.00           H  
HETATM   75  H40 UNL     1       4.092   2.437  -2.935  1.00  0.00           H  
HETATM   76  H41 UNL     1       2.729   1.371  -3.295  1.00  0.00           H  
HETATM   77  H42 UNL     1       3.789  -0.545  -2.240  1.00  0.00           H  
HETATM   78  H43 UNL     1       4.937   0.359  -3.190  1.00  0.00           H  
HETATM   79  H44 UNL     1       4.913   0.776  -0.158  1.00  0.00           H  
HETATM   80  H45 UNL     1       6.031   1.342  -1.406  1.00  0.00           H  
HETATM   81  H46 UNL     1       6.504  -1.068  -2.025  1.00  0.00           H  
HETATM   82  H47 UNL     1       5.371  -1.596  -0.756  1.00  0.00           H  
HETATM   83  H48 UNL     1       9.190   0.524   1.421  1.00  0.00           H  
HETATM   84  H49 UNL     1       9.485  -1.257   1.199  1.00  0.00           H  
HETATM   85  H50 UNL     1      10.564   0.915  -0.709  1.00  0.00           H  
HETATM   86  H51 UNL     1      11.405  -0.704  -1.736  1.00  0.00           H  
HETATM   87  H52 UNL     1      11.633   1.040   1.589  1.00  0.00           H  
HETATM   88  H53 UNL     1      12.064  -0.728   1.378  1.00  0.00           H  
HETATM   89  H54 UNL     1      15.354  -1.029   1.847  1.00  0.00           H  
HETATM   90  H55 UNL     1      14.527   2.829   0.196  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    4   39
CONECT    3   40   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   77   78
CONECT   22   23   79   80
CONECT   23   24   81   82
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   83   84
CONECT   28   29   30   85
CONECT   29   86
CONECT   30   31   87   88
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34   89
CONECT   35   90
END
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SMILES for HMDB0114770 (LysoPA(i-24:0/0:0))

CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O
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INCHI for HMDB0114770 (LysoPA(i-24:0/0:0))

InChI=1S/C27H55O7P/c1-25(2)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-27(29)33-23-26(28)24-34-35(30,31)32/h25-26,28H,3-24H2,1-2H3,(H2,30,31,32)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{2-hydroxy-3-[(22-methyltricosanoyl)oxy]propoxy}phosphonateHMDB
1-Isotetracosanoyl-glycero-3-phosphateHMDB
1-Isotetracosanoyl-lysophosphatidic acidHMDB
LPA(i-24:0)HMDB
LPA(i-24:0/0:0)HMDB
Lysophosphatidic acid(i-24:0/0:0)HMDB
Lysophosphatidic acid(i-24:0)HMDB
Lysophosphatidic acid(24:0)HMDB
LPA(24:0)HMDB
1-Isotetracosanoyl-phosphatidic acidHMDB
Chemical FormulaC27H55O7P
Average Molecular Weight522.704
Monoisotopic Molecular Weight522.368541109
IUPAC Name{2-hydroxy-3-[(22-methyltricosanoyl)oxy]propoxy}phosphonic acid
Traditional Name2-hydroxy-3-[(22-methyltricosanoyl)oxy]propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O
InChI Identifier
InChI=1S/C27H55O7P/c1-25(2)21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-27(29)33-23-26(28)24-34-35(30,31)32/h25-26,28H,3-24H2,1-2H3,(H2,30,31,32)
InChI KeyWNSOEOJJSITOMW-UHFFFAOYSA-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.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct Parent1-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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP6.9ALOGPS
logP8.36ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)1.51ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity141.74 m³·mol⁻¹ChemAxon
Polarizability64.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+231.15931661259
DarkChem[M-H]-221.55531661259
DeepCCS[M+H]+219.26130932474
DeepCCS[M-H]-215.8630932474
DeepCCS[M-2H]-250.61330932474
DeepCCS[M+Na]+227.00830932474
AllCCS[M+H]+239.332859911
AllCCS[M+H-H2O]+237.932859911
AllCCS[M+NH4]+240.532859911
AllCCS[M+Na]+240.932859911
AllCCS[M-H]-229.432859911
AllCCS[M+Na-2H]-233.532859911
AllCCS[M+HCOO]-238.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.10.57 minutes32390414
Predicted by Siyang on May 30, 202220.1183 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.71 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3460.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid272.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid254.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid166.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid657.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1016.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1009.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)210.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2050.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid761.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1838.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid799.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid512.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate455.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA398.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LysoPA(i-24:0/0:0)CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O3716.2Standard polar33892256
LysoPA(i-24:0/0:0)CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O3340.1Standard non polar33892256
LysoPA(i-24:0/0:0)CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O3829.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
LysoPA(i-24:0/0:0),1TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O[Si](C)(C)C3881.9Semi standard non polar33892256
LysoPA(i-24:0/0:0),1TMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O[Si](C)(C)C3852.1Semi standard non polar33892256
LysoPA(i-24:0/0:0),2TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C3824.0Semi standard non polar33892256
LysoPA(i-24:0/0:0),2TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C3517.7Standard non polar33892256
LysoPA(i-24:0/0:0),2TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C4430.7Standard polar33892256
LysoPA(i-24:0/0:0),2TMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3837.5Semi standard non polar33892256
LysoPA(i-24:0/0:0),2TMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3515.4Standard non polar33892256
LysoPA(i-24:0/0:0),2TMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C4098.1Standard polar33892256
LysoPA(i-24:0/0:0),3TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3847.3Semi standard non polar33892256
LysoPA(i-24:0/0:0),3TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3555.9Standard non polar33892256
LysoPA(i-24:0/0:0),3TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3886.4Standard polar33892256
LysoPA(i-24:0/0:0),1TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C4192.3Semi standard non polar33892256
LysoPA(i-24:0/0:0),1TBDMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C4108.3Semi standard non polar33892256
LysoPA(i-24:0/0:0),2TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4345.0Semi standard non polar33892256
LysoPA(i-24:0/0:0),2TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3777.1Standard non polar33892256
LysoPA(i-24:0/0:0),2TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4440.5Standard polar33892256
LysoPA(i-24:0/0:0),2TBDMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4300.7Semi standard non polar33892256
LysoPA(i-24:0/0:0),2TBDMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3749.4Standard non polar33892256
LysoPA(i-24:0/0:0),2TBDMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4217.2Standard polar33892256
LysoPA(i-24:0/0:0),3TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCCCC(=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)C4576.5Semi standard non polar33892256
LysoPA(i-24:0/0:0),3TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCCCC(=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)C3917.8Standard non polar33892256
LysoPA(i-24:0/0:0),3TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCCCC(=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)C4055.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - LysoPA(i-24:0/0:0) GC-MS (1 TMS) - 70eV, Positivesplash10-01vk-9321000000-5a5ad9acdd00ceca358a2017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-24:0/0:0) 10V, Positive-QTOFsplash10-00di-0000090000-3ee111ea8420c0c829062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-24:0/0:0) 20V, Positive-QTOFsplash10-00di-0000090000-3ee111ea8420c0c829062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-24:0/0:0) 40V, Positive-QTOFsplash10-0kmi-0905070000-e893ee46a6fc86e93ea32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-24:0/0:0) 10V, Negative-QTOFsplash10-00di-0000090000-ddcbc7d0a954741acbf62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-24:0/0:0) 20V, Negative-QTOFsplash10-00di-0000090000-ddcbc7d0a954741acbf62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-24:0/0:0) 40V, Negative-QTOFsplash10-0v4i-2905060000-ae58748a3d2aa81829972021-09-22Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID74851465
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131821856
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available