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Showing metabocard for LysoPA(i-22:0/0:0) (HMDB0114769)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 02:39:33 UTC
Update Date2022-11-30 19:25:54 UTC
HMDB IDHMDB0114769
Secondary Accession NumbersNone
Metabolite Identification
Common NameLysoPA(i-22:0/0:0)
DescriptionLysoPA(i-22:0/0:0) 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-22:0/0:0), in particular, consists of one chain of isodocosanoic 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 HMDB0114769 (LysoPA(i-22:0/0:0))

LPA(i-22:0/0:0)
  Mrv1652309221723022D          

 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
    2.6669   -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
   -8.7590   -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
 31 33  1  0  0  0  0
M  END
Download

3D MOL for HMDB0114769 (LysoPA(i-22:0/0:0))

HMDB0114769
     RDKit          3D
LysoPA(i-22:0/0:0)
 84 83  0  0  0  0  0  0  0  0999 V2000
   -9.5800   -2.2738   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9668   -0.8621   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6385   -0.2865   -1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3565   -0.0668    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8788    1.2961    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5301    1.7001    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822    1.2609    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985   -0.1279    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5145   -0.3437   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -1.7384    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -2.0026   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -1.0663   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -1.1585    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -0.2532    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -0.5217    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.3794    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.8269    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    2.6794    1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    2.4030    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    2.6283   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.3287   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301    0.9471   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985    0.0454   -1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    0.5646    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2975   -0.7447    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -1.3762   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3962   -2.6777   -0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3818   -0.6622   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0827   -1.3676   -1.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5788   -0.6197   -2.2865 P   0  0  0  0  0  5  0  0  0  0  0  0
   12.1082   -0.1780   -0.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3293    0.7455   -3.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6355   -1.6790   -3.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5222   -2.7240   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0289   -2.8677    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6546   -2.1524   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9412   -0.9425   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3460   -0.9879   -2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7264   -0.3019   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1922    0.6911   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0773   -0.6558    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4959   -0.1070    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5596    1.7771    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2380    1.9631   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4037    1.5212    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5591    2.8606    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762    1.3711   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    2.0117    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4521   -0.9541    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5056   -0.1538    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918   -0.2188   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    0.4022    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -2.4557    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -1.8830    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -3.0692   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -1.9103   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -1.3235   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -0.0441   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -0.8005    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -2.1848    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -0.3971    2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    0.8159    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -0.4672   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -1.5741    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    0.1483    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    0.2515    2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    2.0484    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    2.1059    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    2.4936    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    3.7416    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    3.1151    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831    1.3974    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    3.6224   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    1.8752   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    2.5374   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204    3.0773   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9696   -0.7230    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -1.4364    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4461   -1.3748   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   -2.5971    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9514   -0.7037   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2589    0.3647   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    1.5232   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5797   -1.5328   -2.7985 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
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 21 22  1  0
 22 23  2  0
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 29 30  1  0
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 30 32  1  0
 30 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
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  9 51  1  0
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 25 77  1  0
 25 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 32 83  1  0
 33 84  1  0
M  END
Download

3D SDF for HMDB0114769 (LysoPA(i-22:0/0:0))

LPA(i-22:0/0:0)
  Mrv1652309221723022D          

 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
    2.6669   -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
   -8.7590   -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
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0114769

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H51O7P/c1-23(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-25(27)31-21-24(26)22-32-33(28,29)30/h23-24,26H,3-22H2,1-2H3,(H2,28,29,30)

> <INCHI_KEY>
VITMAKAQMDUFMQ-UHFFFAOYSA-N

> <FORMULA>
C25H51O7P

> <MOLECULAR_WEIGHT>
494.65

> <EXACT_MASS>
494.33724098

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.80813193736553

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-hydroxy-3-[(20-methylhenicosanoyl)oxy]propoxy}phosphonic acid

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
7.468336269666668

> <ALOGPS_LOGS>
-5.97

> <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>
132.534

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.29e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-[(20-methylhenicosanoyl)oxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0114769 (LysoPA(i-22:0/0:0))

HMDB0114769
     RDKit          3D
LysoPA(i-22:0/0:0)
 84 83  0  0  0  0  0  0  0  0999 V2000
   -9.5800   -2.2738   -0.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9668   -0.8621   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6385   -0.2865   -1.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3565   -0.0668    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8788    1.2961    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5301    1.7001    1.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2822    1.2609    0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7985   -0.1279    0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5145   -0.3437   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181   -1.7384    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -2.0026   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -1.0663   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -1.1585    1.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1485   -0.2532    1.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1267   -0.5217    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    0.3794    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.8269    1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    2.6794    1.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3939    2.4030    0.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    2.6283   -0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    2.3287   -1.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0301    0.9471   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5985    0.0454   -1.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    0.5646    0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2975   -0.7447    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -1.3762   -0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3962   -2.6777   -0.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3818   -0.6622   -1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0827   -1.3676   -1.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5788   -0.6197   -2.2865 P   0  0  0  0  0  5  0  0  0  0  0  0
   12.1082   -0.1780   -0.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3293    0.7455   -3.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6355   -1.6790   -3.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5222   -2.7240   -1.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0289   -2.8677    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6546   -2.1524   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9412   -0.9425   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3460   -0.9879   -2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7264   -0.3019   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1922    0.6911   -2.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0773   -0.6558    1.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4959   -0.1070    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5596    1.7771    1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2380    1.9631   -0.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4037    1.5212    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5591    2.8606    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2762    1.3711   -0.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4789    2.0117    0.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4521   -0.9541    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5056   -0.1538    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6918   -0.2188   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7518    0.4022    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286   -2.4557    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -1.8830    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -3.0692   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235   -1.9103   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705   -1.3235   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -0.0441   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1795   -0.8005    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -2.1848    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -0.3971    2.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4215    0.8159    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -0.4672   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754   -1.5741    1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    0.1483    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    0.2515    2.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6072    2.0484    0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    2.1059    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    2.4936    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    3.7416    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1496    3.1151    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831    1.3974    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9036    3.6224   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    1.8752   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5246    2.5374   -2.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204    3.0773   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9696   -0.7230    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667   -1.4364    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4461   -1.3748   -1.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   -2.5971    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9514   -0.7037   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2589    0.3647   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1930    1.5232   -2.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5797   -1.5328   -2.7985 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  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
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  0
 21 76  1  0
 25 77  1  0
 25 78  1  0
 26 79  1  0
 27 80  1  0
 28 81  1  0
 28 82  1  0
 32 83  1  0
 33 84  1  0
M  END
Download

PDB for HMDB0114769 (LysoPA(i-22:0/0:0))

HEADER    PROTEIN                                 22-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LPA(i-22:0/0:0)                                   
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     -16.350  -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   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END
Download

3D PDB for HMDB0114769 (LysoPA(i-22:0/0:0))

COMPND    HMDB0114769
HETATM    1  C1  UNL     1      -9.580  -2.274  -0.524  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.967  -0.862  -0.610  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.639  -0.286  -1.886  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.357  -0.067   0.574  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.879   1.296   0.737  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.530   1.700   1.107  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.282   1.261   0.494  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.799  -0.128   0.789  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.514  -0.344  -0.007  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.018  -1.738   0.278  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.758  -2.003  -0.482  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.628  -1.066  -0.142  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.271  -1.159   1.315  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.148  -0.253   1.722  1.00  0.00           C  
HETATM   15  C15 UNL     1       1.127  -0.522   0.997  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.253   0.379   1.415  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.952   1.827   1.178  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.108   2.679   1.614  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.394   2.403   0.910  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.263   2.628  -0.580  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.610   2.329  -1.192  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.030   0.947  -0.947  1.00  0.00           C  
HETATM   23  O1  UNL     1       5.599   0.045  -1.709  1.00  0.00           O  
HETATM   24  O2  UNL     1       6.881   0.565   0.081  1.00  0.00           O  
HETATM   25  C23 UNL     1       7.297  -0.745   0.334  1.00  0.00           C  
HETATM   26  C24 UNL     1       8.061  -1.376  -0.807  1.00  0.00           C  
HETATM   27  O3  UNL     1       8.396  -2.678  -0.387  1.00  0.00           O  
HETATM   28  C25 UNL     1       9.382  -0.662  -1.021  1.00  0.00           C  
HETATM   29  O4  UNL     1      10.083  -1.368  -1.998  1.00  0.00           O  
HETATM   30  P1  UNL     1      11.579  -0.620  -2.287  1.00  0.00           P  
HETATM   31  O5  UNL     1      12.108  -0.178  -0.937  1.00  0.00           O  
HETATM   32  O6  UNL     1      11.329   0.746  -3.237  1.00  0.00           O  
HETATM   33  O7  UNL     1      12.635  -1.679  -3.053  1.00  0.00           O  
HETATM   34  H1  UNL     1      -9.522  -2.724  -1.535  1.00  0.00           H  
HETATM   35  H2  UNL     1      -9.029  -2.868   0.240  1.00  0.00           H  
HETATM   36  H3  UNL     1     -10.655  -2.152  -0.231  1.00  0.00           H  
HETATM   37  H4  UNL     1      -7.941  -0.943  -0.858  1.00  0.00           H  
HETATM   38  H5  UNL     1      -9.346  -0.988  -2.693  1.00  0.00           H  
HETATM   39  H6  UNL     1     -10.726  -0.302  -1.801  1.00  0.00           H  
HETATM   40  H7  UNL     1      -9.192   0.691  -2.119  1.00  0.00           H  
HETATM   41  H8  UNL     1      -9.077  -0.656   1.509  1.00  0.00           H  
HETATM   42  H9  UNL     1     -10.496  -0.107   0.629  1.00  0.00           H  
HETATM   43  H10 UNL     1      -9.560   1.777   1.561  1.00  0.00           H  
HETATM   44  H11 UNL     1      -9.238   1.963  -0.144  1.00  0.00           H  
HETATM   45  H12 UNL     1      -7.404   1.521   2.254  1.00  0.00           H  
HETATM   46  H13 UNL     1      -7.559   2.861   1.131  1.00  0.00           H  
HETATM   47  H14 UNL     1      -6.276   1.371  -0.630  1.00  0.00           H  
HETATM   48  H15 UNL     1      -5.479   2.012   0.809  1.00  0.00           H  
HETATM   49  H16 UNL     1      -6.452  -0.954   0.666  1.00  0.00           H  
HETATM   50  H17 UNL     1      -5.506  -0.154   1.912  1.00  0.00           H  
HETATM   51  H18 UNL     1      -4.692  -0.219  -1.075  1.00  0.00           H  
HETATM   52  H19 UNL     1      -3.752   0.402   0.318  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.829  -2.456   0.029  1.00  0.00           H  
HETATM   54  H21 UNL     1      -3.825  -1.883   1.364  1.00  0.00           H  
HETATM   55  H22 UNL     1      -2.486  -3.069  -0.315  1.00  0.00           H  
HETATM   56  H23 UNL     1      -2.923  -1.910  -1.583  1.00  0.00           H  
HETATM   57  H24 UNL     1      -0.770  -1.323  -0.805  1.00  0.00           H  
HETATM   58  H25 UNL     1      -1.929  -0.044  -0.439  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.179  -0.800   1.882  1.00  0.00           H  
HETATM   60  H27 UNL     1      -1.099  -2.185   1.644  1.00  0.00           H  
HETATM   61  H28 UNL     1       0.014  -0.397   2.808  1.00  0.00           H  
HETATM   62  H29 UNL     1      -0.421   0.816   1.596  1.00  0.00           H  
HETATM   63  H30 UNL     1       1.041  -0.467  -0.097  1.00  0.00           H  
HETATM   64  H31 UNL     1       1.475  -1.574   1.215  1.00  0.00           H  
HETATM   65  H32 UNL     1       3.200   0.148   0.883  1.00  0.00           H  
HETATM   66  H33 UNL     1       2.388   0.252   2.513  1.00  0.00           H  
HETATM   67  H34 UNL     1       1.607   2.048   0.161  1.00  0.00           H  
HETATM   68  H35 UNL     1       1.102   2.106   1.868  1.00  0.00           H  
HETATM   69  H36 UNL     1       3.260   2.494   2.701  1.00  0.00           H  
HETATM   70  H37 UNL     1       2.811   3.742   1.453  1.00  0.00           H  
HETATM   71  H38 UNL     1       5.150   3.115   1.352  1.00  0.00           H  
HETATM   72  H39 UNL     1       4.783   1.397   1.144  1.00  0.00           H  
HETATM   73  H40 UNL     1       3.904   3.622  -0.834  1.00  0.00           H  
HETATM   74  H41 UNL     1       3.555   1.875  -0.968  1.00  0.00           H  
HETATM   75  H42 UNL     1       5.525   2.537  -2.274  1.00  0.00           H  
HETATM   76  H43 UNL     1       6.320   3.077  -0.748  1.00  0.00           H  
HETATM   77  H44 UNL     1       7.970  -0.723   1.213  1.00  0.00           H  
HETATM   78  H45 UNL     1       6.467  -1.436   0.592  1.00  0.00           H  
HETATM   79  H46 UNL     1       7.446  -1.375  -1.705  1.00  0.00           H  
HETATM   80  H47 UNL     1       8.644  -2.597   0.567  1.00  0.00           H  
HETATM   81  H48 UNL     1       9.951  -0.704  -0.075  1.00  0.00           H  
HETATM   82  H49 UNL     1       9.259   0.365  -1.395  1.00  0.00           H  
HETATM   83  H50 UNL     1      11.193   1.523  -2.629  1.00  0.00           H  
HETATM   84  H51 UNL     1      13.580  -1.533  -2.798  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    4   37
CONECT    3   38   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   63   64
CONECT   16   17   65   66
CONECT   17   18   67   68
CONECT   18   19   69   70
CONECT   19   20   71   72
CONECT   20   21   73   74
CONECT   21   22   75   76
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   77   78
CONECT   26   27   28   79
CONECT   27   80
CONECT   28   29   81   82
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   32   83
CONECT   33   84
END
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SMILES for HMDB0114769 (LysoPA(i-22:0/0:0))

CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O
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INCHI for HMDB0114769 (LysoPA(i-22:0/0:0))

InChI=1S/C25H51O7P/c1-23(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-25(27)31-21-24(26)22-32-33(28,29)30/h23-24,26H,3-22H2,1-2H3,(H2,28,29,30)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{2-hydroxy-3-[(20-methylhenicosanoyl)oxy]propoxy}phosphonateHMDB
1-Isodocosanoyl-glycero-3-phosphateHMDB
1-Isodocosanoyl-lysophosphatidic acidHMDB
LPA(i-22:0)HMDB
Lysophosphatidic acid(i-22:0/0:0)HMDB
Lysophosphatidic acid(i-22:0)HMDB
LPA(i-22:0/0:0)HMDB
Lysophosphatidic acid(22:0)HMDB
1-Isodocosanoyl-phosphatidic acidHMDB
LPA(22:0)HMDB
Chemical FormulaC25H51O7P
Average Molecular Weight494.65
Monoisotopic Molecular Weight494.33724098
IUPAC Name{2-hydroxy-3-[(20-methylhenicosanoyl)oxy]propoxy}phosphonic acid
Traditional Name2-hydroxy-3-[(20-methylhenicosanoyl)oxy]propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O
InChI Identifier
InChI=1S/C25H51O7P/c1-23(2)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-25(27)31-21-24(26)22-32-33(28,29)30/h23-24,26H,3-22H2,1-2H3,(H2,28,29,30)
InChI KeyVITMAKAQMDUFMQ-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
Not AvailableNot 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
logP6.26ALOGPS
logP7.47ChemAxon
logS-6ALOGPS
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 Count25ChemAxon
Refractivity132.53 m³·mol⁻¹ChemAxon
Polarizability59.81 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]+223.87231661259
DarkChem[M-H]-214.89931661259
DeepCCS[M+H]+211.55830932474
DeepCCS[M-H]-208.61930932474
DeepCCS[M-2H]-242.67630932474
DeepCCS[M+Na]+219.30530932474
AllCCS[M+H]+231.532859911
AllCCS[M+H-H2O]+230.032859911
AllCCS[M+NH4]+232.932859911
AllCCS[M+Na]+233.332859911
AllCCS[M-H]-222.232859911
AllCCS[M+Na-2H]-225.832859911
AllCCS[M+HCOO]-229.932859911

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, 2022.11.62 minutes32390414
Predicted by Siyang on May 30, 202218.2318 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.86 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid3233.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid249.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid238.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid165.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid607.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid921.7 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 Acid923.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)210.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1842.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid712.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1700.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid714.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid484.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate405.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA345.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water12.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LysoPA(i-22:0/0:0)CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O3669.1Standard polar33892256
LysoPA(i-22:0/0:0)CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O3161.3Standard non polar33892256
LysoPA(i-22:0/0:0)CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(O)(O)=O3631.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
LysoPA(i-22:0/0:0),1TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O[Si](C)(C)C3677.0Semi standard non polar33892256
LysoPA(i-22:0/0:0),1TMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O[Si](C)(C)C3649.1Semi standard non polar33892256
LysoPA(i-22:0/0:0),2TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C3628.8Semi standard non polar33892256
LysoPA(i-22:0/0:0),2TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C3353.9Standard non polar33892256
LysoPA(i-22:0/0:0),2TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C)O[Si](C)(C)C4232.7Standard polar33892256
LysoPA(i-22:0/0:0),2TMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3644.4Semi standard non polar33892256
LysoPA(i-22:0/0:0),2TMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3349.9Standard non polar33892256
LysoPA(i-22:0/0:0),2TMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3916.9Standard polar33892256
LysoPA(i-22:0/0:0),3TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3651.7Semi standard non polar33892256
LysoPA(i-22:0/0:0),3TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3395.5Standard non polar33892256
LysoPA(i-22:0/0:0),3TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3705.6Standard polar33892256
LysoPA(i-22:0/0:0),1TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)O[Si](C)(C)C(C)(C)C3980.9Semi standard non polar33892256
LysoPA(i-22:0/0:0),1TBDMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O[Si](C)(C)C(C)(C)C3897.0Semi standard non polar33892256
LysoPA(i-22:0/0:0),2TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4138.8Semi standard non polar33892256
LysoPA(i-22:0/0:0),2TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3620.0Standard non polar33892256
LysoPA(i-22:0/0:0),2TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4263.7Standard polar33892256
LysoPA(i-22:0/0:0),2TBDMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4101.4Semi standard non polar33892256
LysoPA(i-22:0/0:0),2TBDMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3592.4Standard non polar33892256
LysoPA(i-22:0/0:0),2TBDMS,isomer #2CC(C)CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4043.3Standard polar33892256
LysoPA(i-22:0/0:0),3TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCC(=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)C4365.1Semi standard non polar33892256
LysoPA(i-22:0/0:0),3TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCC(=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)C3765.4Standard non polar33892256
LysoPA(i-22:0/0:0),3TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCCCC(=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)C3886.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - LysoPA(i-22:0/0:0) GC-MS (1 TMS) - 70eV, Positivesplash10-01ot-9330000000-a5f744f367ac39ba42df2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPA(i-22:0/0:0) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPA(i-22:0/0:0) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-22:0/0:0) 10V, Positive-QTOFsplash10-0002-0000900000-393b13e713960b451cd02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-22:0/0:0) 20V, Positive-QTOFsplash10-0002-0000900000-393b13e713960b451cd02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-22:0/0:0) 40V, Positive-QTOFsplash10-00di-0905700000-d290b5722e3e6dbeaede2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-22:0/0:0) 10V, Negative-QTOFsplash10-0006-0000900000-5993ee9b6c84fd2abf4b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-22:0/0:0) 20V, Negative-QTOFsplash10-0006-0000900000-5993ee9b6c84fd2abf4b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPA(i-22:0/0:0) 40V, Negative-QTOFsplash10-0udu-2905600000-bc6c2183269b641ffde42021-09-22Wishart 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 ID74851464
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131821855
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