Hmdb loader

Showing metabocard for PA(i-22:0/21:0) (HMDB0115900)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (61) Show 61 proteinsXML
enzymes (61) Show 61 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 06:23:01 UTC
Update Date2022-11-30 19:26:23 UTC
HMDB IDHMDB0115900
Secondary Accession NumbersNone
Metabolite Identification
Common NamePA(i-22:0/21:0)
DescriptionPA(i-22:0/21:0) is a phosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidic acids can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PA(i-22:0/21:0), in particular, consists of one chain of isodocosanoic acid at the C-1 position and one chain of heneicosylic acid at the C-2 position. Phosphatidic acids are quite rare but are extremely important as intermediates in the biosynthesis of triacylglycerols and phospholipids.
Structure
Data?1563873648
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0115900 (PA(i-22:0/21:0))

PA(i-22:0/21:0)
  Mrv1652309161705462D          

 56 55  0  0  1  0            999 V2000
   -0.1691    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8792    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.6480    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5843    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0125    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7266    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4407    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1549    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8690    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5831    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2972    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0113    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7254    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4395    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1537    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8678    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5819    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5819   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4659   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1800   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7505   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4646   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1788   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8929   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6070   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3212   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0353   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7494   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4635   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1776   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8917   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9  7  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
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 27 28  1  0  0  0  0
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 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
 32 34  1  0  0  0  0
 35  5  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
Download

3D MOL for HMDB0115900 (PA(i-22:0/21:0))

HMDB0115900
     RDKit          3D
PA(i-22:0/21:0)
146145  0  0  0  0  0  0  0  0999 V2000
   18.4926   -0.5226   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2621   -0.7044    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7734   -0.4820    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0380   -1.5150    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5405   -1.4590    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9877   -0.1337    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4927   -0.0257    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8061   -1.0519   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2910   -0.9068   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7172   -1.9855   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -1.9401   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -3.0353   -2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635   -3.2448   -2.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -3.5725   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -2.5660   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115   -1.2346   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -0.2307    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218   -0.0215    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5115    0.9671    2.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5188    0.7363    3.1896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.7220    2.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3212   -0.2333    3.0332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282    1.7606    2.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    1.8695    1.5225 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3265    1.9035    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2031    2.0290   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805    3.0243   -0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    4.1090   -0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    2.9267   -1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    1.5017   -2.3385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0264    1.3031   -3.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126    1.6321   -2.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7722    0.7617   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0005    0.9834   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3541    0.9912   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6097    2.1321   -2.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8432    2.2800   -3.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1840    2.3862   -2.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7118    1.1877   -1.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1567    1.5579   -1.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8573    0.4470   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2085    0.0071    0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9900   -1.1052    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0674   -2.2863    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7354   -3.5015    0.8227 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1606   -3.5296    1.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7268   -2.6695    2.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1168   -2.8656    3.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2096   -3.1676    2.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    3.0348    2.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    4.2180    2.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    5.4748    2.8786 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.0484    5.3226    4.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956    5.5189    2.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2788    6.9580    2.2984 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8484    0.2847   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5627   -0.2313   -0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2499   -1.4677   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4642   -1.7726    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9097   -0.0330    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6575   -0.6898    2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4580    0.5449    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2611   -1.4364   -0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3814   -2.5088    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2294   -1.6533    1.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1355   -2.3114    0.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4100    0.6254    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3442    0.1845   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2000    0.9821    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1506   -0.0293    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0258   -2.0728   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0503   -0.9439   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9507    0.1027   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0372   -1.1304    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1194   -1.8434   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0644   -2.9737   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410   -2.2544   -0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8159   -0.9437   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454   -4.0001   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3358   -2.8643   -3.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9666   -2.4065   -3.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2973   -4.1232   -3.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6937   -4.5305   -0.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3899   -3.9100   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1562   -2.9497    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8955   -2.5773    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   -0.7619   -1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7503   -1.3978   -1.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039    0.7391   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -0.5274    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0199   -0.9650    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    0.3344    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2865    1.9638    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5333    1.0573    2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954    1.5899    3.9342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7502   -0.1586    3.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7262    0.9348    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0137    2.7843   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.9673   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    3.2129   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6705    3.6346   -2.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9962    0.7572   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0115900 (PA(i-22:0/21:0))

PA(i-22:0/21:0)
  Mrv1652309161705462D          

 56 55  0  0  1  0            999 V2000
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    3.0097    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 35  5  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0115900

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H91O8P/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-40-46(48)54-44(42-53-55(49,50)51)41-52-45(47)39-36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-38-43(2)3/h43-44H,4-42H2,1-3H3,(H2,49,50,51)/t44-/m1/s1

> <INCHI_KEY>
WMSPDYXSWOUBBU-USYZEHPZSA-N

> <FORMULA>
C46H91O8P

> <MOLECULAR_WEIGHT>
803.2

> <EXACT_MASS>
802.645156888

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
103.96220608046991

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-(henicosanoyloxy)-3-[(20-methylhenicosanoyl)oxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
9.96

> <JCHEM_LOGP>
16.612233497

> <ALOGPS_LOGS>
-7.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865148

> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999

> <JCHEM_REFRACTIVITY>
229.1304

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0115900 (PA(i-22:0/21:0))

HMDB0115900
     RDKit          3D
PA(i-22:0/21:0)
146145  0  0  0  0  0  0  0  0999 V2000
   18.4926   -0.5226   -0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2621   -0.7044    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7734   -0.4820    1.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0380   -1.5150    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5405   -1.4590    0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9877   -0.1337    0.3089 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4927   -0.0257    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8061   -1.0519   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2910   -0.9068   -0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7172   -1.9855   -1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1723   -1.9401   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7556   -3.0353   -2.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3635   -3.2448   -2.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769   -3.5725   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261   -2.5660   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115   -1.2346   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0115900 (PA(i-22:0/21:0))

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PA(i-22:0/21:0)                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
HETATM    1  C   UNK     0      -0.316   0.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.641   1.436   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.967   0.673   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0       0.451  -0.652   0.000  0.00  0.00           H+0
HETATM    5  O   UNK     0      -1.082  -0.652   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.010   1.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.336   0.673   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.618   0.641   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       4.222   1.210   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       3.547   0.039   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.222   2.605   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.293   1.436   0.000  0.00  0.00           C+0
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HETATM   15  C   UNK     0      -6.959   1.436   0.000  0.00  0.00           C+0
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HETATM   21  C   UNK     0     -14.957   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.290   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.623   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.956   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.289   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -21.622   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -22.955   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -24.288   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -25.621   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -26.954   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -28.287   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -29.620   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -30.953   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -30.953  -0.104   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.471  -1.436   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.471  -2.876   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.804  -0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.137  -1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.470  -0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.803  -1.436   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.136  -0.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.469  -1.436   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.802  -0.665   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -13.135  -1.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.468  -0.665   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -15.801  -1.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -17.134  -0.665   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -18.467  -1.436   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -19.800  -0.665   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -21.133  -1.436   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -22.466  -0.665   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -23.799  -1.436   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -25.132  -0.665   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -26.465  -1.436   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -27.798  -0.665   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -29.131  -1.436   0.000  0.00  0.00           C+0
CONECT    1    2    5    4    6                                             
CONECT    2    1    3                                                       
CONECT    3    2   12                                                       
CONECT    4    1                                                            
CONECT    5    1   35                                                       
CONECT    6    1    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9                                                            
CONECT    9    8   10   11    7                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   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   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35    5   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  110    0
END
Download

3D PDB for HMDB0115900 (PA(i-22:0/21:0))

COMPND    HMDB0115900
HETATM    1  C1  UNL     1      18.493  -0.523  -0.384  1.00  0.00           C  
HETATM    2  C2  UNL     1      18.262  -0.704   1.097  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.773  -0.482   1.391  1.00  0.00           C  
HETATM    4  C4  UNL     1      16.038  -1.515   0.587  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.541  -1.459   0.738  1.00  0.00           C  
HETATM    6  C6  UNL     1      13.988  -0.134   0.309  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.493  -0.026   0.424  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.806  -1.052  -0.416  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.291  -0.907  -0.300  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.717  -1.986  -1.192  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.172  -1.940  -1.202  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.756  -3.035  -2.121  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.364  -3.245  -2.478  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.377  -3.572  -1.441  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.126  -2.566  -0.383  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.712  -1.235  -0.911  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.425  -0.231   0.177  1.00  0.00           C  
HETATM   18  C18 UNL     1       5.622  -0.022   1.025  1.00  0.00           C  
HETATM   19  C19 UNL     1       5.511   0.967   2.130  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.519   0.736   3.190  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.109   0.722   2.745  1.00  0.00           C  
HETATM   22  O1  UNL     1       2.321  -0.233   3.033  1.00  0.00           O  
HETATM   23  O2  UNL     1       2.628   1.761   2.007  1.00  0.00           O  
HETATM   24  C22 UNL     1       1.260   1.870   1.523  1.00  0.00           C  
HETATM   25  C23 UNL     1       1.326   1.904   0.055  1.00  0.00           C  
HETATM   26  O3  UNL     1       0.203   2.029  -0.714  1.00  0.00           O  
HETATM   27  C24 UNL     1      -0.680   3.024  -0.910  1.00  0.00           C  
HETATM   28  O4  UNL     1      -0.539   4.109  -0.312  1.00  0.00           O  
HETATM   29  C25 UNL     1      -1.863   2.927  -1.831  1.00  0.00           C  
HETATM   30  C26 UNL     1      -1.918   1.502  -2.339  1.00  0.00           C  
HETATM   31  C27 UNL     1      -3.026   1.303  -3.329  1.00  0.00           C  
HETATM   32  C28 UNL     1      -4.413   1.632  -2.768  1.00  0.00           C  
HETATM   33  C29 UNL     1      -4.772   0.762  -1.630  1.00  0.00           C  
HETATM   34  C30 UNL     1      -6.001   0.983  -0.865  1.00  0.00           C  
HETATM   35  C31 UNL     1      -7.354   0.991  -1.497  1.00  0.00           C  
HETATM   36  C32 UNL     1      -7.610   2.132  -2.376  1.00  0.00           C  
HETATM   37  C33 UNL     1      -8.843   2.280  -3.155  1.00  0.00           C  
HETATM   38  C34 UNL     1     -10.184   2.386  -2.592  1.00  0.00           C  
HETATM   39  C35 UNL     1     -10.712   1.188  -1.879  1.00  0.00           C  
HETATM   40  C36 UNL     1     -12.157   1.558  -1.472  1.00  0.00           C  
HETATM   41  C37 UNL     1     -12.857   0.447  -0.763  1.00  0.00           C  
HETATM   42  C38 UNL     1     -12.209   0.007   0.505  1.00  0.00           C  
HETATM   43  C39 UNL     1     -12.990  -1.105   1.224  1.00  0.00           C  
HETATM   44  C40 UNL     1     -13.067  -2.286   0.333  1.00  0.00           C  
HETATM   45  C41 UNL     1     -13.735  -3.501   0.823  1.00  0.00           C  
HETATM   46  C42 UNL     1     -15.161  -3.530   1.154  1.00  0.00           C  
HETATM   47  C43 UNL     1     -15.727  -2.670   2.207  1.00  0.00           C  
HETATM   48  C44 UNL     1     -15.117  -2.866   3.572  1.00  0.00           C  
HETATM   49  C45 UNL     1     -17.210  -3.168   2.403  1.00  0.00           C  
HETATM   50  C46 UNL     1       0.685   3.035   2.259  1.00  0.00           C  
HETATM   51  O5  UNL     1       1.375   4.218   2.011  1.00  0.00           O  
HETATM   52  P1  UNL     1       0.674   5.475   2.879  1.00  0.00           P  
HETATM   53  O6  UNL     1       1.048   5.323   4.350  1.00  0.00           O  
HETATM   54  O7  UNL     1      -0.996   5.519   2.748  1.00  0.00           O  
HETATM   55  O8  UNL     1       1.279   6.958   2.298  1.00  0.00           O  
HETATM   56  H1  UNL     1      17.848   0.285  -0.762  1.00  0.00           H  
HETATM   57  H2  UNL     1      19.563  -0.231  -0.530  1.00  0.00           H  
HETATM   58  H3  UNL     1      18.250  -1.468  -0.912  1.00  0.00           H  
HETATM   59  H4  UNL     1      18.464  -1.773   1.337  1.00  0.00           H  
HETATM   60  H5  UNL     1      18.910  -0.033   1.679  1.00  0.00           H  
HETATM   61  H6  UNL     1      16.657  -0.690   2.484  1.00  0.00           H  
HETATM   62  H7  UNL     1      16.458   0.545   1.212  1.00  0.00           H  
HETATM   63  H8  UNL     1      16.261  -1.436  -0.486  1.00  0.00           H  
HETATM   64  H9  UNL     1      16.381  -2.509   0.933  1.00  0.00           H  
HETATM   65  H10 UNL     1      14.229  -1.653   1.794  1.00  0.00           H  
HETATM   66  H11 UNL     1      14.136  -2.311   0.140  1.00  0.00           H  
HETATM   67  H12 UNL     1      14.410   0.625   1.027  1.00  0.00           H  
HETATM   68  H13 UNL     1      14.344   0.184  -0.688  1.00  0.00           H  
HETATM   69  H14 UNL     1      12.200   0.982   0.012  1.00  0.00           H  
HETATM   70  H15 UNL     1      12.151  -0.029   1.462  1.00  0.00           H  
HETATM   71  H16 UNL     1      12.026  -2.073  -0.010  1.00  0.00           H  
HETATM   72  H17 UNL     1      12.050  -0.944  -1.482  1.00  0.00           H  
HETATM   73  H18 UNL     1       9.951   0.103  -0.600  1.00  0.00           H  
HETATM   74  H19 UNL     1      10.037  -1.130   0.760  1.00  0.00           H  
HETATM   75  H20 UNL     1      10.119  -1.843  -2.214  1.00  0.00           H  
HETATM   76  H21 UNL     1      10.064  -2.974  -0.838  1.00  0.00           H  
HETATM   77  H22 UNL     1       7.941  -2.254  -0.143  1.00  0.00           H  
HETATM   78  H23 UNL     1       7.816  -0.944  -1.422  1.00  0.00           H  
HETATM   79  H24 UNL     1       8.245  -4.000  -1.739  1.00  0.00           H  
HETATM   80  H25 UNL     1       8.336  -2.864  -3.098  1.00  0.00           H  
HETATM   81  H26 UNL     1       5.967  -2.407  -3.157  1.00  0.00           H  
HETATM   82  H27 UNL     1       6.297  -4.123  -3.237  1.00  0.00           H  
HETATM   83  H28 UNL     1       5.694  -4.531  -0.902  1.00  0.00           H  
HETATM   84  H29 UNL     1       4.390  -3.910  -1.911  1.00  0.00           H  
HETATM   85  H30 UNL     1       4.156  -2.950   0.145  1.00  0.00           H  
HETATM   86  H31 UNL     1       5.896  -2.577   0.384  1.00  0.00           H  
HETATM   87  H32 UNL     1       5.467  -0.762  -1.585  1.00  0.00           H  
HETATM   88  H33 UNL     1       3.750  -1.398  -1.469  1.00  0.00           H  
HETATM   89  H34 UNL     1       4.204   0.739  -0.361  1.00  0.00           H  
HETATM   90  H35 UNL     1       3.508  -0.527   0.693  1.00  0.00           H  
HETATM   91  H36 UNL     1       6.020  -0.965   1.476  1.00  0.00           H  
HETATM   92  H37 UNL     1       6.476   0.334   0.369  1.00  0.00           H  
HETATM   93  H38 UNL     1       5.286   1.964   1.642  1.00  0.00           H  
HETATM   94  H39 UNL     1       6.533   1.057   2.592  1.00  0.00           H  
HETATM   95  H40 UNL     1       4.595   1.590   3.934  1.00  0.00           H  
HETATM   96  H41 UNL     1       4.750  -0.159   3.826  1.00  0.00           H  
HETATM   97  H42 UNL     1       0.726   0.935   1.875  1.00  0.00           H  
HETATM   98  H43 UNL     1       2.014   2.784  -0.216  1.00  0.00           H  
HETATM   99  H44 UNL     1       1.874   0.967  -0.312  1.00  0.00           H  
HETATM  100  H45 UNL     1      -2.790   3.213  -1.336  1.00  0.00           H  
HETATM  101  H46 UNL     1      -1.670   3.635  -2.660  1.00  0.00           H  
HETATM  102  H47 UNL     1      -1.996   0.757  -1.536  1.00  0.00           H  
HETATM  103  H48 UNL     1      -0.964   1.328  -2.884  1.00  0.00           H  
HETATM  104  H49 UNL     1      -3.028   0.243  -3.635  1.00  0.00           H  
HETATM  105  H50 UNL     1      -2.925   1.920  -4.240  1.00  0.00           H  
HETATM  106  H51 UNL     1      -5.064   1.318  -3.642  1.00  0.00           H  
HETATM  107  H52 UNL     1      -4.537   2.683  -2.571  1.00  0.00           H  
HETATM  108  H53 UNL     1      -4.673  -0.340  -1.922  1.00  0.00           H  
HETATM  109  H54 UNL     1      -3.912   0.857  -0.867  1.00  0.00           H  
HETATM  110  H55 UNL     1      -5.997   0.195  -0.027  1.00  0.00           H  
HETATM  111  H56 UNL     1      -5.865   1.977  -0.281  1.00  0.00           H  
HETATM  112  H57 UNL     1      -7.600  -0.003  -1.949  1.00  0.00           H  
HETATM  113  H58 UNL     1      -8.081   1.084  -0.612  1.00  0.00           H  
HETATM  114  H59 UNL     1      -7.520   3.087  -1.709  1.00  0.00           H  
HETATM  115  H60 UNL     1      -6.769   2.269  -3.113  1.00  0.00           H  
HETATM  116  H61 UNL     1      -8.696   3.238  -3.789  1.00  0.00           H  
HETATM  117  H62 UNL     1      -8.850   1.495  -4.020  1.00  0.00           H  
HETATM  118  H63 UNL     1     -10.948   2.631  -3.407  1.00  0.00           H  
HETATM  119  H64 UNL     1     -10.188   3.281  -1.880  1.00  0.00           H  
HETATM  120  H65 UNL     1     -10.151   1.003  -0.955  1.00  0.00           H  
HETATM  121  H66 UNL     1     -10.734   0.331  -2.572  1.00  0.00           H  
HETATM  122  H67 UNL     1     -12.094   2.450  -0.852  1.00  0.00           H  
HETATM  123  H68 UNL     1     -12.717   1.800  -2.377  1.00  0.00           H  
HETATM  124  H69 UNL     1     -13.014  -0.423  -1.473  1.00  0.00           H  
HETATM  125  H70 UNL     1     -13.893   0.805  -0.553  1.00  0.00           H  
HETATM  126  H71 UNL     1     -12.054   0.852   1.208  1.00  0.00           H  
HETATM  127  H72 UNL     1     -11.198  -0.429   0.345  1.00  0.00           H  
HETATM  128  H73 UNL     1     -12.331  -1.330   2.124  1.00  0.00           H  
HETATM  129  H74 UNL     1     -13.947  -0.676   1.557  1.00  0.00           H  
HETATM  130  H75 UNL     1     -12.023  -2.562   0.038  1.00  0.00           H  
HETATM  131  H76 UNL     1     -13.627  -2.001  -0.625  1.00  0.00           H  
HETATM  132  H77 UNL     1     -13.571  -4.292   0.003  1.00  0.00           H  
HETATM  133  H78 UNL     1     -13.081  -3.922   1.648  1.00  0.00           H  
HETATM  134  H79 UNL     1     -15.531  -4.607   1.274  1.00  0.00           H  
HETATM  135  H80 UNL     1     -15.718  -3.236   0.189  1.00  0.00           H  
HETATM  136  H81 UNL     1     -15.864  -1.614   2.001  1.00  0.00           H  
HETATM  137  H82 UNL     1     -15.869  -2.484   4.310  1.00  0.00           H  
HETATM  138  H83 UNL     1     -14.204  -2.259   3.744  1.00  0.00           H  
HETATM  139  H84 UNL     1     -14.986  -3.942   3.806  1.00  0.00           H  
HETATM  140  H85 UNL     1     -17.156  -4.251   2.302  1.00  0.00           H  
HETATM  141  H86 UNL     1     -17.532  -2.924   3.424  1.00  0.00           H  
HETATM  142  H87 UNL     1     -17.800  -2.693   1.616  1.00  0.00           H  
HETATM  143  H88 UNL     1       0.902   2.821   3.358  1.00  0.00           H  
HETATM  144  H89 UNL     1      -0.384   3.206   2.121  1.00  0.00           H  
HETATM  145  H90 UNL     1      -1.337   6.451   2.903  1.00  0.00           H  
HETATM  146  H91 UNL     1       0.784   7.677   2.779  1.00  0.00           H  
CONECT    1    2   56   57   58
CONECT    2    3   59   60
CONECT    3    4   61   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7   67   68
CONECT    7    8   69   70
CONECT    8    9   71   72
CONECT    9   10   73   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   83   84
CONECT   15   16   85   86
CONECT   16   17   87   88
CONECT   17   18   89   90
CONECT   18   19   91   92
CONECT   19   20   93   94
CONECT   20   21   95   96
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   50   97
CONECT   25   26   98   99
CONECT   26   27
CONECT   27   28   28   29
CONECT   29   30  100  101
CONECT   30   31  102  103
CONECT   31   32  104  105
CONECT   32   33  106  107
CONECT   33   34  108  109
CONECT   34   35  110  111
CONECT   35   36  112  113
CONECT   36   37  114  115
CONECT   37   38  116  117
CONECT   38   39  118  119
CONECT   39   40  120  121
CONECT   40   41  122  123
CONECT   41   42  124  125
CONECT   42   43  126  127
CONECT   43   44  128  129
CONECT   44   45  130  131
CONECT   45   46  132  133
CONECT   46   47  134  135
CONECT   47   48   49  136
CONECT   48  137  138  139
CONECT   49  140  141  142
CONECT   50   51  143  144
CONECT   51   52
CONECT   52   53   53   54   55
CONECT   54  145
CONECT   55  146
END
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SMILES for HMDB0115900 (PA(i-22:0/21:0))

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCC
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INCHI for HMDB0115900 (PA(i-22:0/21:0))

InChI=1S/C46H91O8P/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-40-46(48)54-44(42-53-55(49,50)51)41-52-45(47)39-36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-38-43(2)3/h43-44H,4-42H2,1-3H3,(H2,49,50,51)/t44-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Isodocosanoyl-2-heneicosyloyl-sn-glycero-3-phosphateHMDB
1-Isodocosanoyl-2-heneicosyloyl-sn-phosphatidic acidHMDB
PA(43:0)HMDB
Phosphatidic acid(i-22:0/21:0)HMDB
Phosphatidic acid(43:0)HMDB
Phosphatidate(I-22:0/21:0)HMDB
Phosphatidate(43:0)HMDB
[(2R)-2-(Henicosanoyloxy)-3-[(20-methylhenicosanoyl)oxy]propoxy]phosphonateHMDB
PA(i-22:0/21:0)SMPDB
Chemical FormulaC46H91O8P
Average Molecular Weight803.2
Monoisotopic Molecular Weight802.645156888
IUPAC Name[(2R)-2-(henicosanoyloxy)-3-[(20-methylhenicosanoyl)oxy]propoxy]phosphonic acid
Traditional Name(2R)-2-(henicosanoyloxy)-3-[(20-methylhenicosanoyl)oxy]propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C46H91O8P/c1-4-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31-34-37-40-46(48)54-44(42-53-55(49,50)51)41-52-45(47)39-36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-38-43(2)3/h43-44H,4-42H2,1-3H3,(H2,49,50,51)/t44-/m1/s1
InChI KeyWMSPDYXSWOUBBU-USYZEHPZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct Parent1,2-diacylglycerol-3-phosphates
Alternative Parents
Substituents
  • 1,2-diacylglycerol-3-phosphate
  • Fatty acid ester
  • Monoalkyl phosphate
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • 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
logP9.96ALOGPS
logP16.61ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)1.32ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count46ChemAxon
Refractivity229.13 m³·mol⁻¹ChemAxon
Polarizability103.96 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]+300.27131661259
DarkChem[M-H]-284.02631661259
DeepCCS[M+H]+291.98130932474
DeepCCS[M-H]-288.72130932474
DeepCCS[M-2H]-322.97730932474
DeepCCS[M+Na]+299.47930932474
AllCCS[M+H]+304.232859911
AllCCS[M+H-H2O]+304.232859911
AllCCS[M+NH4]+304.232859911
AllCCS[M+Na]+304.232859911
AllCCS[M-H]-286.332859911
AllCCS[M+Na-2H]-291.632859911
AllCCS[M+HCOO]-297.432859911

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, 2022.8.89 minutes32390414
Predicted by Siyang on May 30, 202243.2033 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.34 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid5970.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid869.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid455.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid324.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1176.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2102.8 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 Acid1928.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)181.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4245.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1257.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3437.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1639.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid851.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate976.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA967.2 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
PA(i-22:0/21:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCC4866.8Standard polar33892256
PA(i-22:0/21:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCC4940.5Standard non polar33892256
PA(i-22:0/21:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCC5673.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
PA(i-22:0/21:0),1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C5584.8Semi standard non polar33892256
PA(i-22:0/21:0),1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C4873.9Standard non polar33892256
PA(i-22:0/21:0),1TMS,isomer #1CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C6497.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PA(i-22:0/21:0) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 10V, Positive-QTOFsplash10-0pk9-1019500420-f9aee74308838677da182019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 20V, Positive-QTOFsplash10-0ac1-3249200200-32213b4f8298e15e04642019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 40V, Positive-QTOFsplash10-05o1-2297001000-f24ad287ded94c03e4272019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 10V, Negative-QTOFsplash10-004r-3009200020-612998ea57539230158d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 20V, Negative-QTOFsplash10-004i-9005000000-c54d1e6935f9b1c223592019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 40V, Negative-QTOFsplash10-004i-9000000000-028dbc7821590035853d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 10V, Positive-QTOFsplash10-004i-0000000090-160772466d00697697982021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 20V, Positive-QTOFsplash10-004i-0000000990-52e5ce6ca7e837b76dbb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 40V, Positive-QTOFsplash10-004s-0000960350-7f4910965ff036febb0f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 10V, Positive-QTOFsplash10-0f79-0000000950-a2d457409b0a29df58c22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 20V, Positive-QTOFsplash10-0zfr-0000000790-1d8f1ce67cba24b918942021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 40V, Positive-QTOFsplash10-0bvi-0000900710-8498dffeaf757c5f8b842021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 10V, Negative-QTOFsplash10-0udi-0000000090-992c24b659e4219d16282021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 20V, Negative-QTOFsplash10-0fb9-0006900040-acb37f6f5103cffe99f22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-22:0/21:0) 40V, Negative-QTOFsplash10-004r-0009300000-14b3c52746c0568702ff2021-09-24Wishart 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 ID74877638
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131822556
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

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

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Phospholipase D2
General function:
Involved in protein binding
Specific function:
May have a role in signal-induced cytoskeletal regulation and/or endocytosis (By similarity).
Gene Name:
PLD2
Uniprot ID:
O14939
Molecular weight:
104656.485
Enzyme Details
2. Diacylglycerol kinase theta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:
DGKQ
Uniprot ID:
P52824
Molecular weight:
101154.0
Enzyme Details
3. Diacylglycerol kinase gamma
General function:
Involved in diacylglycerol kinase activity
Specific function:
Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:
DGKG
Uniprot ID:
P49619
Molecular weight:
89095.3
Enzyme Details
4. Lipid phosphate phosphohydrolase 2
General function:
Involved in catalytic activity
Specific function:
Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is PA > C-1-P > LPA > S-1-P.
Gene Name:
PPAP2C
Uniprot ID:
O43688
Molecular weight:
32573.435
Enzyme Details
5. Diacylglycerol kinase alpha
General function:
Involved in diacylglycerol kinase activity
Specific function:
Upon cell stimulation converts the second messenger diacylglycerol into phosphatidate, initiating the resynthesis of phosphatidylinositols and attenuating protein kinase C activity
Gene Name:
DGKA
Uniprot ID:
P23743
Molecular weight:
82629.5
Enzyme Details
6. Diacylglycerol kinase delta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Isoform 2 may be involved in cell growth and tumorigenesis. Involved in clathrin-dependent endocytosis
Gene Name:
DGKD
Uniprot ID:
Q16760
Molecular weight:
134524.2
Enzyme Details
7. Lipid phosphate phosphohydrolase 1
General function:
Involved in catalytic activity
Specific function:
Broad-specificity phosphohydrolase that dephosphorylates exogenous bioactive glycerolipids and sphingolipids. Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). Pivotal regulator of lysophosphatidic acid (LPA) signaling in the cardiovascular system. Major enzyme responsible of dephosphorylating LPA in platelets, which terminates signaling actions of LPA. May control circulating, and possibly also regulate localized, LPA levels resulting from platelet activation. It has little activity towards ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA > PA > S-1-P > C-1-P. It's down-regulation may contribute to the development of colon adenocarcinoma.
Gene Name:
PPAP2A
Uniprot ID:
O14494
Molecular weight:
32155.715
Enzyme Details
8. Diacylglycerol kinase beta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Exhibits high phosphorylation activity for long-chain diacylglycerols
Gene Name:
DGKB
Uniprot ID:
Q9Y6T7
Molecular weight:
90594.7
Enzyme Details
9. Diacylglycerol kinase iota
General function:
Involved in diacylglycerol kinase activity
Specific function:
ATP + 1,2-diacylglycerol = ADP + 1,2-diacyl- sn-glycerol 3-phosphate
Gene Name:
DGKI
Uniprot ID:
O75912
Molecular weight:
116996.2
Enzyme Details
10. Lipid phosphate phosphohydrolase 3
General function:
Involved in catalytic activity
Specific function:
Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA = PA > C-1-P > S-1-P. May be involved in cell adhesion and in cell-cell interactions.
Gene Name:
PPAP2B
Uniprot ID:
O14495
Molecular weight:
35115.61

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

Show all enzymes and transporters