Hmdb loader

Showing metabocard for PA(i-12:0/i-20:0) (HMDB0115789)

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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 05:56:30 UTC
Update Date2022-11-30 19:26:21 UTC
HMDB IDHMDB0115789
Secondary Accession NumbersNone
Metabolite Identification
Common NamePA(i-12:0/i-20:0)
DescriptionPA(i-12:0/i-20:0) 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-12:0/i-20:0), in particular, consists of one chain of isododecanoic acid at the C-1 position and one chain of isoeicosanoic 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?1563873636
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0115789 (PA(i-12:0/i-20:0))

PA(i-12:0/i-20:0)
  Mrv1652309161705412D          

 45 44  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   -0.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3495    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
    1.2515    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.6480    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0138    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4421    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1562    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8703    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2986    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0128    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7269    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4410    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4410   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8942   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6084   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3225   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0367   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7508   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4649   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1791   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8932   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6073   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3215   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0357   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7498   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4639   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1781   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1781    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
 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
 22 24  1  0  0  0  0
 25  5  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
Download

3D MOL for HMDB0115789 (PA(i-12:0/i-20:0))

HMDB0115789
     RDKit          3D
PA(i-12:0/i-20:0)
113112  0  0  0  0  0  0  0  0999 V2000
   13.8288   -0.8301    2.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3965   -0.7621    3.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3926   -1.2888    4.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4801   -1.5980    2.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4583   -1.1833    0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9936    0.2376    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9636    0.7154   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1881    0.0200   -1.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7219   -0.0980   -1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447   -0.8673   -0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6047   -0.9041   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0135    0.4498   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    0.4377   -0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600   -0.1106   -2.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6467   -0.2706   -2.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    0.8321   -2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.5329   -1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    0.5736   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -0.0812   -0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5604    0.9342   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    2.0961   -0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7336    0.7216   -1.5623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143    1.7201   -1.7682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1198    1.2627   -1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3429    0.7864   -0.2981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2187    1.4081    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386    2.5963    0.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5381    0.6540    2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4448   -0.5318    1.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7306   -0.0056    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6673   -1.1070    0.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0208   -1.9563    1.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6998   -1.2527    3.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0082   -0.6037    2.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0330   -1.5812    2.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2905   -0.7771    1.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9107    0.2555    0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3522   -1.7118    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566    2.0307   -3.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8011    0.8757   -4.0051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    1.0785   -5.6630 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8165   -0.1956   -6.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9458    2.1170   -6.1396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888    1.7873   -6.0878 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1241   -1.9139    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9528   -0.3825    1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4618   -0.2822    3.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0616    0.2839    3.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4654   -0.4706    5.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2833   -1.9418    4.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4977   -1.9062    4.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124   -2.6828    2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4400   -1.4121    2.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4730   -1.2710    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7915   -1.8744    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1144    0.5063    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8102    0.9041    1.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5741    1.7938   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0418    0.8636   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3845    0.5622   -2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6061   -1.0236   -2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2913   -0.5341   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517    0.9374   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5025   -1.9391   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347   -0.4928    0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049   -1.5307    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4254   -1.4562   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3254    1.0710   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2226    0.9852    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362   -0.0911    0.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431    1.5451   -0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321    0.3883   -2.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5289   -1.1636   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -1.1021   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997   -0.7324   -3.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9789    1.5852   -3.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    0.4309   -2.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5540    2.3119   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    2.1057   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4044    1.2455    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.1224    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3244   -0.7092   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8357   -0.8236    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    2.6588   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3942    0.4861   -2.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8526    2.0956   -1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1414    1.3299    2.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307    0.2926    2.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6096   -1.1389    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2797    0.6249    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5763   -0.5901    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1504   -1.6689   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1122   -2.4467    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6256   -2.8152    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8714   -1.9401    3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0421   -0.4515    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4274   -0.1927    3.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9008    0.2741    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7163   -1.9943    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2188   -2.3391    2.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6672    1.2088    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7059    0.3755    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9356   -2.1408    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8650   -2.5095    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0960   -1.1230    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5690    1.5879   -5.3337 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  2  0
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M  END
Download

3D SDF for HMDB0115789 (PA(i-12:0/i-20:0))

PA(i-12:0/i-20:0)
  Mrv1652309161705412D          

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M  END
> <DATABASE_ID>
HMDB0115789

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H69O8P/c1-31(2)25-21-17-13-11-9-7-5-6-8-10-12-14-20-24-28-35(37)43-33(30-42-44(38,39)40)29-41-34(36)27-23-19-16-15-18-22-26-32(3)4/h31-33H,5-30H2,1-4H3,(H2,38,39,40)/t33-/m1/s1

> <INCHI_KEY>
SQCBMGUSNFVGQM-MGBGTMOVSA-N

> <FORMULA>
C35H69O8P

> <MOLECULAR_WEIGHT>
648.903

> <EXACT_MASS>
648.47300618

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
80.10913578420559

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-[(18-methylnonadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
8.08

> <JCHEM_LOGP>
11.564428613333334

> <ALOGPS_LOGS>
-6.76

> <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>
178.467

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(18-methylnonadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0115789 (PA(i-12:0/i-20:0))

HMDB0115789
     RDKit          3D
PA(i-12:0/i-20:0)
113112  0  0  0  0  0  0  0  0999 V2000
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   -5.9004   -1.0883    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6096   -1.1389    2.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5497    0.5960    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2797    0.6249    1.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5763   -0.5901    0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1504   -1.6689   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1122   -2.4467    2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6256   -2.8152    1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8714   -1.9401    3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0421   -0.4515    3.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4274   -0.1927    3.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9008    0.2741    2.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7163   -1.9943    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2188   -2.3391    2.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6377   -0.2873    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0207   -0.1123    0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6672    1.2088    1.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7059    0.3755    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9356   -2.1408    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8650   -2.5095    0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0960   -1.1230    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569    2.4702   -3.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040    2.8254   -3.4936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7309    1.8338   -5.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5690    1.5879   -5.3337 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
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 13 14  1  0
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 39111  1  0
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 44113  1  0
M  END
Download

PDB for HMDB0115789 (PA(i-12:0/i-20:0))

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PA(i-12:0/i-20:0)                                 
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       4.223   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       4.223   2.606   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
HETATM   13  O   UNK     0      -4.293   2.876   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.626   0.665   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.959   1.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.292   0.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.625   1.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.958   0.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.291   1.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.624   0.665   0.000  0.00  0.00           C+0
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     -17.623  -0.104   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.471  -1.436   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.471  -2.876   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.804  -0.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.137  -1.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.470  -0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.803  -1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.136  -0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.469  -1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.802  -0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -13.135  -1.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.468  -0.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -15.801  -1.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -17.134  -0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -18.467  -1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -19.800  -0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -21.134  -1.436   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -22.467  -0.665   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -23.800  -1.436   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -25.133  -0.665   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -26.466  -1.436   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -26.466   0.104   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   25                                                       
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   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    5   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   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   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END
Download

3D PDB for HMDB0115789 (PA(i-12:0/i-20:0))

COMPND    HMDB0115789
HETATM    1  C1  UNL     1      13.829  -0.830   2.551  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.397  -0.762   3.042  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.393  -1.289   4.471  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.480  -1.598   2.211  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.458  -1.183   0.760  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.994   0.238   0.637  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.964   0.715  -0.770  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.188   0.020  -1.792  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.722  -0.098  -1.650  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.145  -0.867  -0.532  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.605  -0.904  -0.661  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.014   0.450  -0.593  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.467   0.438  -0.721  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.060  -0.111  -2.029  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.647  -0.271  -2.365  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.687   0.832  -2.380  1.00  0.00           C  
HETATM   17  C17 UNL     1       1.331   1.533  -1.124  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.727   0.574  -0.097  1.00  0.00           C  
HETATM   19  C19 UNL     1      -0.534  -0.081  -0.603  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.560   0.934  -0.834  1.00  0.00           C  
HETATM   21  O1  UNL     1      -1.437   2.096  -0.376  1.00  0.00           O  
HETATM   22  O2  UNL     1      -2.734   0.722  -1.562  1.00  0.00           O  
HETATM   23  C21 UNL     1      -3.714   1.720  -1.768  1.00  0.00           C  
HETATM   24  C22 UNL     1      -5.120   1.263  -1.569  1.00  0.00           C  
HETATM   25  O3  UNL     1      -5.343   0.786  -0.298  1.00  0.00           O  
HETATM   26  C23 UNL     1      -5.219   1.408   0.908  1.00  0.00           C  
HETATM   27  O4  UNL     1      -4.839   2.596   0.915  1.00  0.00           O  
HETATM   28  C24 UNL     1      -5.538   0.654   2.146  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.445  -0.532   1.784  1.00  0.00           C  
HETATM   30  C26 UNL     1      -7.731  -0.006   1.195  1.00  0.00           C  
HETATM   31  C27 UNL     1      -8.667  -1.107   0.788  1.00  0.00           C  
HETATM   32  C28 UNL     1      -9.021  -1.956   1.954  1.00  0.00           C  
HETATM   33  C29 UNL     1      -9.700  -1.253   3.080  1.00  0.00           C  
HETATM   34  C30 UNL     1     -11.008  -0.604   2.716  1.00  0.00           C  
HETATM   35  C31 UNL     1     -12.033  -1.581   2.196  1.00  0.00           C  
HETATM   36  C32 UNL     1     -13.291  -0.777   1.883  1.00  0.00           C  
HETATM   37  C33 UNL     1     -12.911   0.256   0.840  1.00  0.00           C  
HETATM   38  C34 UNL     1     -14.352  -1.712   1.328  1.00  0.00           C  
HETATM   39  C35 UNL     1      -3.557   2.031  -3.300  1.00  0.00           C  
HETATM   40  O5  UNL     1      -3.801   0.876  -4.005  1.00  0.00           O  
HETATM   41  P1  UNL     1      -3.672   1.078  -5.663  1.00  0.00           P  
HETATM   42  O6  UNL     1      -3.816  -0.196  -6.425  1.00  0.00           O  
HETATM   43  O7  UNL     1      -4.946   2.117  -6.140  1.00  0.00           O  
HETATM   44  O8  UNL     1      -2.189   1.787  -6.088  1.00  0.00           O  
HETATM   45  H1  UNL     1      14.124  -1.914   2.461  1.00  0.00           H  
HETATM   46  H2  UNL     1      13.953  -0.382   1.541  1.00  0.00           H  
HETATM   47  H3  UNL     1      14.462  -0.282   3.273  1.00  0.00           H  
HETATM   48  H4  UNL     1      12.062   0.284   3.027  1.00  0.00           H  
HETATM   49  H5  UNL     1      12.465  -0.471   5.216  1.00  0.00           H  
HETATM   50  H6  UNL     1      13.283  -1.942   4.628  1.00  0.00           H  
HETATM   51  H7  UNL     1      11.498  -1.906   4.686  1.00  0.00           H  
HETATM   52  H8  UNL     1      11.712  -2.683   2.308  1.00  0.00           H  
HETATM   53  H9  UNL     1      10.440  -1.412   2.600  1.00  0.00           H  
HETATM   54  H10 UNL     1      12.473  -1.271   0.286  1.00  0.00           H  
HETATM   55  H11 UNL     1      10.791  -1.874   0.204  1.00  0.00           H  
HETATM   56  H12 UNL     1      10.114   0.506   1.213  1.00  0.00           H  
HETATM   57  H13 UNL     1      11.810   0.904   1.126  1.00  0.00           H  
HETATM   58  H14 UNL     1      10.574   1.794  -0.708  1.00  0.00           H  
HETATM   59  H15 UNL     1      12.042   0.864  -1.126  1.00  0.00           H  
HETATM   60  H16 UNL     1      10.385   0.562  -2.783  1.00  0.00           H  
HETATM   61  H17 UNL     1      10.606  -1.024  -2.007  1.00  0.00           H  
HETATM   62  H18 UNL     1       8.291  -0.534  -2.610  1.00  0.00           H  
HETATM   63  H19 UNL     1       8.252   0.937  -1.642  1.00  0.00           H  
HETATM   64  H20 UNL     1       8.503  -1.939  -0.570  1.00  0.00           H  
HETATM   65  H21 UNL     1       8.335  -0.493   0.474  1.00  0.00           H  
HETATM   66  H22 UNL     1       6.205  -1.531   0.184  1.00  0.00           H  
HETATM   67  H23 UNL     1       6.425  -1.456  -1.585  1.00  0.00           H  
HETATM   68  H24 UNL     1       6.325   1.071  -1.464  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.223   0.985   0.348  1.00  0.00           H  
HETATM   70  H26 UNL     1       4.036  -0.091   0.130  1.00  0.00           H  
HETATM   71  H27 UNL     1       4.243   1.545  -0.628  1.00  0.00           H  
HETATM   72  H28 UNL     1       4.632   0.388  -2.884  1.00  0.00           H  
HETATM   73  H29 UNL     1       4.529  -1.164  -2.075  1.00  0.00           H  
HETATM   74  H30 UNL     1       2.170  -1.102  -1.740  1.00  0.00           H  
HETATM   75  H31 UNL     1       2.600  -0.732  -3.424  1.00  0.00           H  
HETATM   76  H32 UNL     1       1.979   1.585  -3.186  1.00  0.00           H  
HETATM   77  H33 UNL     1       0.705   0.431  -2.809  1.00  0.00           H  
HETATM   78  H34 UNL     1       0.554   2.312  -1.408  1.00  0.00           H  
HETATM   79  H35 UNL     1       2.136   2.106  -0.687  1.00  0.00           H  
HETATM   80  H36 UNL     1       0.404   1.245   0.753  1.00  0.00           H  
HETATM   81  H37 UNL     1       1.500  -0.122   0.231  1.00  0.00           H  
HETATM   82  H38 UNL     1      -0.324  -0.709  -1.496  1.00  0.00           H  
HETATM   83  H39 UNL     1      -0.836  -0.824   0.185  1.00  0.00           H  
HETATM   84  H40 UNL     1      -3.521   2.659  -1.229  1.00  0.00           H  
HETATM   85  H41 UNL     1      -5.394   0.486  -2.329  1.00  0.00           H  
HETATM   86  H42 UNL     1      -5.853   2.096  -1.782  1.00  0.00           H  
HETATM   87  H43 UNL     1      -6.141   1.330   2.788  1.00  0.00           H  
HETATM   88  H44 UNL     1      -4.631   0.293   2.649  1.00  0.00           H  
HETATM   89  H45 UNL     1      -5.900  -1.088   1.002  1.00  0.00           H  
HETATM   90  H46 UNL     1      -6.610  -1.139   2.686  1.00  0.00           H  
HETATM   91  H47 UNL     1      -7.550   0.596   0.262  1.00  0.00           H  
HETATM   92  H48 UNL     1      -8.280   0.625   1.950  1.00  0.00           H  
HETATM   93  H49 UNL     1      -9.576  -0.590   0.357  1.00  0.00           H  
HETATM   94  H50 UNL     1      -8.150  -1.669  -0.022  1.00  0.00           H  
HETATM   95  H51 UNL     1      -8.112  -2.447   2.383  1.00  0.00           H  
HETATM   96  H52 UNL     1      -9.626  -2.815   1.566  1.00  0.00           H  
HETATM   97  H53 UNL     1      -9.871  -1.940   3.949  1.00  0.00           H  
HETATM   98  H54 UNL     1      -9.042  -0.452   3.468  1.00  0.00           H  
HETATM   99  H55 UNL     1     -11.427  -0.193   3.676  1.00  0.00           H  
HETATM  100  H56 UNL     1     -10.901   0.274   2.055  1.00  0.00           H  
HETATM  101  H57 UNL     1     -11.716  -1.994   1.203  1.00  0.00           H  
HETATM  102  H58 UNL     1     -12.219  -2.339   2.956  1.00  0.00           H  
HETATM  103  H59 UNL     1     -13.638  -0.287   2.821  1.00  0.00           H  
HETATM  104  H60 UNL     1     -12.021  -0.112   0.287  1.00  0.00           H  
HETATM  105  H61 UNL     1     -12.667   1.209   1.350  1.00  0.00           H  
HETATM  106  H62 UNL     1     -13.706   0.375   0.072  1.00  0.00           H  
HETATM  107  H63 UNL     1     -14.936  -2.141   2.183  1.00  0.00           H  
HETATM  108  H64 UNL     1     -13.865  -2.510   0.770  1.00  0.00           H  
HETATM  109  H65 UNL     1     -15.096  -1.123   0.736  1.00  0.00           H  
HETATM  110  H66 UNL     1      -2.557   2.470  -3.482  1.00  0.00           H  
HETATM  111  H67 UNL     1      -4.304   2.825  -3.494  1.00  0.00           H  
HETATM  112  H68 UNL     1      -5.731   1.834  -5.601  1.00  0.00           H  
HETATM  113  H69 UNL     1      -1.569   1.588  -5.334  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3    4   48
CONECT    3   49   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   62   63
CONECT   10   11   64   65
CONECT   11   12   66   67
CONECT   12   13   68   69
CONECT   13   14   70   71
CONECT   14   15   72   73
CONECT   15   16   74   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   80   81
CONECT   19   20   82   83
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   39   84
CONECT   24   25   85   86
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   87   88
CONECT   29   30   89   90
CONECT   30   31   91   92
CONECT   31   32   93   94
CONECT   32   33   95   96
CONECT   33   34   97   98
CONECT   34   35   99  100
CONECT   35   36  101  102
CONECT   36   37   38  103
CONECT   37  104  105  106
CONECT   38  107  108  109
CONECT   39   40  110  111
CONECT   40   41
CONECT   41   42   42   43   44
CONECT   43  112
CONECT   44  113
END
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SMILES for HMDB0115789 (PA(i-12:0/i-20:0))

[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC(C)C
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INCHI for HMDB0115789 (PA(i-12:0/i-20:0))

InChI=1S/C35H69O8P/c1-31(2)25-21-17-13-11-9-7-5-6-8-10-12-14-20-24-28-35(37)43-33(30-42-44(38,39)40)29-41-34(36)27-23-19-16-15-18-22-26-32(3)4/h31-33H,5-30H2,1-4H3,(H2,38,39,40)/t33-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Isododecanoyl-2-isoeicosanoyl-sn-glycero-3-phosphateHMDB
1-Isododecanoyl-2-isoeicosanoyl-sn-phosphatidic acidHMDB
PA(32:0)HMDB
Phosphatidic acid(i-12:0/i-20:0)HMDB
Phosphatidic acid(32:0)HMDB
Phosphatidate(I-12:0/I-20:0)HMDB
Phosphatidate(32:0)HMDB
[(2R)-2-[(18-Methylnonadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphonateHMDB
PA(i-12:0/i-20:0)SMPDB
Chemical FormulaC35H69O8P
Average Molecular Weight648.903
Monoisotopic Molecular Weight648.47300618
IUPAC Name[(2R)-2-[(18-methylnonadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxy]phosphonic acid
Traditional Name(2R)-2-[(18-methylnonadecanoyl)oxy]-3-[(10-methylundecanoyl)oxy]propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C35H69O8P/c1-31(2)25-21-17-13-11-9-7-5-6-8-10-12-14-20-24-28-35(37)43-33(30-42-44(38,39)40)29-41-34(36)27-23-19-16-15-18-22-26-32(3)4/h31-33H,5-30H2,1-4H3,(H2,38,39,40)/t33-/m1/s1
InChI KeySQCBMGUSNFVGQM-MGBGTMOVSA-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
logP8.08ALOGPS
logP11.56ChemAxon
logS-6.8ALOGPS
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 Count34ChemAxon
Refractivity178.47 m³·mol⁻¹ChemAxon
Polarizability80.11 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]+253.5531661259
DarkChem[M-H]-252.50731661259
DeepCCS[M+H]+249.06830932474
DeepCCS[M-H]-246.7130932474
DeepCCS[M-2H]-279.59430932474
DeepCCS[M+Na]+255.16230932474
AllCCS[M+H]+265.632859911
AllCCS[M+H-H2O]+265.032859911
AllCCS[M+NH4]+266.032859911
AllCCS[M+Na]+266.132859911
AllCCS[M-H]-250.532859911
AllCCS[M+Na-2H]-256.332859911
AllCCS[M+HCOO]-262.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.10.76 minutes32390414
Predicted by Siyang on May 30, 202230.4911 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.24 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4559.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid534.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid332.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid212.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid882.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1581.9 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 Acid1419.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)131.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2932.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1000.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2608.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1120.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid660.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate576.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA690.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.0 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PA(i-12:0/i-20:0)[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC(C)C4165.7Standard polar33892256
PA(i-12:0/i-20:0)[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC(C)C3871.2Standard non polar33892256
PA(i-12:0/i-20:0)[H][C@@](COC(=O)CCCCCCCCC(C)C)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCC(C)C4429.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
PA(i-12:0/i-20:0),1TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C4435.0Semi standard non polar33892256
PA(i-12:0/i-20:0),1TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C3896.8Standard non polar33892256
PA(i-12:0/i-20:0),1TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C5342.0Standard polar33892256
PA(i-12:0/i-20:0),2TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C4435.4Semi standard non polar33892256
PA(i-12:0/i-20:0),2TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C3931.7Standard non polar33892256
PA(i-12:0/i-20:0),2TMS,isomer #1CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C4667.6Standard polar33892256
PA(i-12:0/i-20:0),1TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C(C)(C)C4649.9Semi standard non polar33892256
PA(i-12:0/i-20:0),1TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C(C)(C)C4031.1Standard non polar33892256
PA(i-12:0/i-20:0),1TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)O[Si](C)(C)C(C)(C)C5324.0Standard polar33892256
PA(i-12:0/i-20:0),2TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4886.3Semi standard non polar33892256
PA(i-12:0/i-20:0),2TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4141.2Standard non polar33892256
PA(i-12:0/i-20:0),2TBDMS,isomer #1CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4758.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PA(i-12:0/i-20:0) 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-12:0/i-20:0) 10V, Positive-QTOFsplash10-0002-2687339000-2784ed3f4c868f55012d2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-20:0) 20V, Positive-QTOFsplash10-0002-4794131000-2cea99f4f6ff6b1e03ef2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-20:0) 40V, Positive-QTOFsplash10-0a4l-3490040000-c4c18b5ae97c868cc7352019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-20:0) 10V, Negative-QTOFsplash10-0002-4905003000-a9339ba78ecc7deeb8362019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-20:0) 20V, Negative-QTOFsplash10-004j-9500000000-c71dbf59529398e1b5d82019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-20:0) 40V, Negative-QTOFsplash10-004i-9000000000-875aa0947fe785d919f32019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-20:0) 10V, Positive-QTOFsplash10-001j-0000009000-6c5d51790d44b8f286972021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-20:0) 20V, Positive-QTOFsplash10-0f6t-0000059000-f0c15a320524af660ac42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-20:0) 40V, Positive-QTOFsplash10-0uds-0006693000-d0d47aa324883a635b6b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-20:0) 10V, Negative-QTOFsplash10-0002-0000009000-5d6932d42201ac99e40a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-20:0) 20V, Negative-QTOFsplash10-0002-0409404000-6a88708566f75d4a9c482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-20:0) 40V, Negative-QTOFsplash10-01ot-1907201000-b869a7d8ef557f3291802021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-20:0) 10V, Positive-QTOFsplash10-00di-0000009000-8e723670c2d6da7d15002021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-20:0) 20V, Positive-QTOFsplash10-00di-0000099000-cef7e1d91751b702106e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PA(i-12:0/i-20:0) 40V, Positive-QTOFsplash10-00di-0009946000-ce28dd90a40db5e70fc82021-09-24Wishart 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 ID74877527
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131822445
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.

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