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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (61) Show 61 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2017-09-09 05:39:18 UTC

Update Date

2022-11-30 19:26:19 UTC

HMDB ID

HMDB0115740

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PA(a-21:0/i-19:0)

Description

PA(a-21:0/i-19:0) 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(a-21:0/i-19:0), in particular, consists of one chain of anteisoheneicosanoic acid at the C-1 position and one chain of isononadecanoic 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

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

PA(a-21:0/i-19:0)
  Mrv1652309161705382D          

 53 52  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
  -15.1537   -0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8678    0.3576    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
  -13.4635   -1.1811    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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34  5  1  0  0  0  0
 34 35  2  0  0  0  0
 34 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
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
M  END

HMDB0115740
     RDKit          3D
PA(a-21:0/i-19:0)
137136  0  0  0  0  0  0  0  0999 V2000
  -16.5177   -0.3460    2.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3901   -0.0899    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3461   -1.3982    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6441   -2.1679    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9934   -1.4203   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6791   -1.1109   -1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8779    0.0745   -1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1840    0.0034   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4756    1.2937    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4597    1.6418   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3609    0.6286   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3623    1.0813   -2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2027    0.1337   -2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4541    0.0542   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2485   -0.8532   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -0.4611   -2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    0.8719   -1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    1.2788   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    0.5498   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    0.5207   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -0.2381   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -0.7145    0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.4344   -1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -1.1319   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -0.3912    0.3698 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5826    1.0778    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    1.8702    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    3.4740    0.7304 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7754    3.6419   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    4.2715    1.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    4.2669    0.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682   -0.9717    1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -1.3955    2.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -1.2383    2.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -2.0019    2.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -0.9141    3.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    0.1616    2.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365   -0.3767    1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403   -0.8609    2.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655   -1.4185    1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4531   -0.4043    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481    0.7885    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4999    1.8945    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5669    1.9741   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7378    1.2282   -1.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9512   -0.2001   -1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1597   -0.8319   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2313   -0.8578    0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4390   -1.4875    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7706   -0.9269    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2410   -0.9334   -0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8203    0.5135    0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7266    0.2100    2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5116   -0.0859    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3505   -1.4330    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7099    0.6846    0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4266    0.3599    0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5864   -2.0141    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8237   -2.8759   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6344   -2.6519    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4487   -1.3829    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3363   -2.4193   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7147   -0.6422   -1.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9820   -2.0608   -1.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7447   -1.0976   -3.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1263    0.3218   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5598    0.9896   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7216   -0.3956    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3686   -0.7908   -0.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2107    2.1089    0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9089    1.1487    0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0468    2.6556   -0.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8607    1.8363   -2.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8804    0.6113   -0.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7106   -0.3936   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9281    2.0395   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8665    1.3276   -3.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6263   -0.8313   -2.6670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5338    0.5936   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2227    1.0753   -0.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1512   -0.3696   -0.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6093   -1.8686   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8773   -0.9129   -0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4332   -1.2485   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7065   -0.5673   -3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4778    1.6272   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883    1.0492   -2.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6638    2.3765   -0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054    1.2949    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    1.0424    0.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -0.5081   -0.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    1.5251   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -0.0287   -2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324   -1.1145   -1.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5531   -2.1400   -0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -0.3791    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097    1.1936   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6344    1.4309   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    4.5077    2.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4873    4.7568   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2864   -2.5077    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -2.7339    3.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4858   -0.4832    4.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501   -1.2956    4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077    1.0214    3.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    0.4526    2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    0.4975    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096   -1.1366    1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2824   -0.0666    3.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

PA(a-21:0/i-19:0)
  Mrv1652309161705382D          

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M  END
> <DATABASE_ID>
HMDB0115740

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C43H85O8P/c1-5-40(4)34-30-26-22-18-14-10-6-7-11-15-19-23-27-31-35-42(44)49-37-41(38-50-52(46,47)48)51-43(45)36-32-28-24-20-16-12-8-9-13-17-21-25-29-33-39(2)3/h39-41H,5-38H2,1-4H3,(H2,46,47,48)/t40?,41-/m1/s1

> <INCHI_KEY>
OPOOFMXCDMZGCB-PUOOBJKZSA-N

> <FORMULA>
C43H85O8P

> <MOLECULAR_WEIGHT>
761.119

> <EXACT_MASS>
760.598206695

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
97.06959454935277

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(18-methylicosanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
9.66

> <JCHEM_LOGP>
15.120977933333334

> <ALOGPS_LOGS>
-7.27

> <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>
215.27500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(18-methylicosanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0115740
     RDKit          3D
PA(a-21:0/i-19:0)
137136  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PA(a-21:0/i-19:0)                                 
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
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     -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     -28.287  -0.104   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -29.620   0.667   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.471  -1.436   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.471  -2.876   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -3.804  -0.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.137  -1.436   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.470  -0.665   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.803  -1.436   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.136  -0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.469  -1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.802  -0.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.135  -1.436   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.468  -0.665   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -15.801  -1.436   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.134  -0.665   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -18.467  -1.436   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -19.800  -0.665   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -21.133  -1.436   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -22.466  -0.665   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -23.799  -1.436   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -25.132  -0.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -25.132  -2.205   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   34                                                       
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   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34    5   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   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                                                       
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   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

COMPND    HMDB0115740
HETATM    1  C1  UNL     1     -16.518  -0.346   2.263  1.00  0.00           C  
HETATM    2  C2  UNL     1     -16.390  -0.090   0.752  1.00  0.00           C  
HETATM    3  C3  UNL     1     -16.346  -1.398   0.029  1.00  0.00           C  
HETATM    4  C4  UNL     1     -17.644  -2.168   0.276  1.00  0.00           C  
HETATM    5  C5  UNL     1     -15.993  -1.420  -1.377  1.00  0.00           C  
HETATM    6  C6  UNL     1     -14.679  -1.111  -1.911  1.00  0.00           C  
HETATM    7  C7  UNL     1     -13.878   0.075  -1.571  1.00  0.00           C  
HETATM    8  C8  UNL     1     -13.184   0.003  -0.251  1.00  0.00           C  
HETATM    9  C9  UNL     1     -12.476   1.294   0.004  1.00  0.00           C  
HETATM   10  C10 UNL     1     -11.460   1.642  -1.016  1.00  0.00           C  
HETATM   11  C11 UNL     1     -10.361   0.629  -1.095  1.00  0.00           C  
HETATM   12  C12 UNL     1      -9.362   1.081  -2.168  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.203   0.134  -2.321  1.00  0.00           C  
HETATM   14  C14 UNL     1      -7.454   0.054  -1.043  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.248  -0.853  -1.059  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.225  -0.461  -2.075  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.646   0.872  -1.961  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.916   1.279  -0.760  1.00  0.00           C  
HETATM   19  C19 UNL     1      -2.705   0.550  -0.353  1.00  0.00           C  
HETATM   20  C20 UNL     1      -1.569   0.521  -1.310  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.450  -0.238  -0.704  1.00  0.00           C  
HETATM   22  O1  UNL     1      -0.596  -0.715   0.440  1.00  0.00           O  
HETATM   23  O2  UNL     1       0.748  -0.434  -1.358  1.00  0.00           O  
HETATM   24  C22 UNL     1       1.866  -1.132  -0.846  1.00  0.00           C  
HETATM   25  C23 UNL     1       2.353  -0.391   0.370  1.00  0.00           C  
HETATM   26  C24 UNL     1       2.583   1.078   0.017  1.00  0.00           C  
HETATM   27  O3  UNL     1       2.833   1.870   1.108  1.00  0.00           O  
HETATM   28  P1  UNL     1       3.092   3.474   0.730  1.00  0.00           P  
HETATM   29  O4  UNL     1       3.775   3.642  -0.611  1.00  0.00           O  
HETATM   30  O5  UNL     1       4.066   4.271   1.877  1.00  0.00           O  
HETATM   31  O6  UNL     1       1.589   4.267   0.723  1.00  0.00           O  
HETATM   32  O7  UNL     1       3.468  -0.972   1.001  1.00  0.00           O  
HETATM   33  C25 UNL     1       3.443  -1.396   2.292  1.00  0.00           C  
HETATM   34  O8  UNL     1       2.338  -1.238   2.916  1.00  0.00           O  
HETATM   35  C26 UNL     1       4.616  -2.002   2.943  1.00  0.00           C  
HETATM   36  C27 UNL     1       5.300  -0.914   3.767  1.00  0.00           C  
HETATM   37  C28 UNL     1       5.732   0.162   2.828  1.00  0.00           C  
HETATM   38  C29 UNL     1       6.737  -0.377   1.799  1.00  0.00           C  
HETATM   39  C30 UNL     1       7.940  -0.861   2.576  1.00  0.00           C  
HETATM   40  C31 UNL     1       8.966  -1.418   1.658  1.00  0.00           C  
HETATM   41  C32 UNL     1       9.453  -0.404   0.604  1.00  0.00           C  
HETATM   42  C33 UNL     1      10.048   0.789   1.230  1.00  0.00           C  
HETATM   43  C34 UNL     1      10.500   1.894   0.405  1.00  0.00           C  
HETATM   44  C35 UNL     1      11.567   1.974  -0.545  1.00  0.00           C  
HETATM   45  C36 UNL     1      11.738   1.228  -1.746  1.00  0.00           C  
HETATM   46  C37 UNL     1      11.951  -0.200  -1.959  1.00  0.00           C  
HETATM   47  C38 UNL     1      13.160  -0.832  -1.335  1.00  0.00           C  
HETATM   48  C39 UNL     1      13.231  -0.858   0.144  1.00  0.00           C  
HETATM   49  C40 UNL     1      14.439  -1.488   0.754  1.00  0.00           C  
HETATM   50  C41 UNL     1      15.771  -0.927   0.457  1.00  0.00           C  
HETATM   51  C42 UNL     1      16.241  -0.933  -0.950  1.00  0.00           C  
HETATM   52  C43 UNL     1      15.820   0.514   0.979  1.00  0.00           C  
HETATM   53  H1  UNL     1     -15.727   0.210   2.811  1.00  0.00           H  
HETATM   54  H2  UNL     1     -17.512  -0.086   2.650  1.00  0.00           H  
HETATM   55  H3  UNL     1     -16.351  -1.433   2.447  1.00  0.00           H  
HETATM   56  H4  UNL     1     -15.710   0.685   0.509  1.00  0.00           H  
HETATM   57  H5  UNL     1     -17.427   0.360   0.445  1.00  0.00           H  
HETATM   58  H6  UNL     1     -15.586  -2.014   0.654  1.00  0.00           H  
HETATM   59  H7  UNL     1     -17.824  -2.876  -0.551  1.00  0.00           H  
HETATM   60  H8  UNL     1     -17.634  -2.652   1.264  1.00  0.00           H  
HETATM   61  H9  UNL     1     -18.449  -1.383   0.298  1.00  0.00           H  
HETATM   62  H10 UNL     1     -16.336  -2.419  -1.863  1.00  0.00           H  
HETATM   63  H11 UNL     1     -16.715  -0.642  -1.883  1.00  0.00           H  
HETATM   64  H12 UNL     1     -13.982  -2.061  -1.822  1.00  0.00           H  
HETATM   65  H13 UNL     1     -14.745  -1.098  -3.084  1.00  0.00           H  
HETATM   66  H14 UNL     1     -13.126   0.322  -2.392  1.00  0.00           H  
HETATM   67  H15 UNL     1     -14.560   0.990  -1.612  1.00  0.00           H  
HETATM   68  H16 UNL     1     -13.722  -0.396   0.600  1.00  0.00           H  
HETATM   69  H17 UNL     1     -12.369  -0.791  -0.410  1.00  0.00           H  
HETATM   70  H18 UNL     1     -13.211   2.109   0.194  1.00  0.00           H  
HETATM   71  H19 UNL     1     -11.909   1.149   0.977  1.00  0.00           H  
HETATM   72  H20 UNL     1     -11.047   2.656  -0.710  1.00  0.00           H  
HETATM   73  H21 UNL     1     -11.861   1.836  -2.037  1.00  0.00           H  
HETATM   74  H22 UNL     1      -9.880   0.611  -0.084  1.00  0.00           H  
HETATM   75  H23 UNL     1     -10.711  -0.394  -1.333  1.00  0.00           H  
HETATM   76  H24 UNL     1      -8.928   2.039  -1.760  1.00  0.00           H  
HETATM   77  H25 UNL     1      -9.866   1.328  -3.099  1.00  0.00           H  
HETATM   78  H26 UNL     1      -8.626  -0.831  -2.667  1.00  0.00           H  
HETATM   79  H27 UNL     1      -7.534   0.594  -3.086  1.00  0.00           H  
HETATM   80  H28 UNL     1      -7.223   1.075  -0.702  1.00  0.00           H  
HETATM   81  H29 UNL     1      -8.151  -0.370  -0.260  1.00  0.00           H  
HETATM   82  H30 UNL     1      -6.609  -1.869  -1.333  1.00  0.00           H  
HETATM   83  H31 UNL     1      -5.877  -0.913  -0.034  1.00  0.00           H  
HETATM   84  H32 UNL     1      -4.433  -1.248  -2.054  1.00  0.00           H  
HETATM   85  H33 UNL     1      -5.707  -0.567  -3.077  1.00  0.00           H  
HETATM   86  H34 UNL     1      -5.478   1.627  -2.112  1.00  0.00           H  
HETATM   87  H35 UNL     1      -3.988   1.049  -2.862  1.00  0.00           H  
HETATM   88  H36 UNL     1      -3.664   2.377  -0.886  1.00  0.00           H  
HETATM   89  H37 UNL     1      -4.605   1.295   0.137  1.00  0.00           H  
HETATM   90  H38 UNL     1      -2.317   1.042   0.588  1.00  0.00           H  
HETATM   91  H39 UNL     1      -2.896  -0.508  -0.026  1.00  0.00           H  
HETATM   92  H40 UNL     1      -1.155   1.525  -1.545  1.00  0.00           H  
HETATM   93  H41 UNL     1      -1.861  -0.029  -2.231  1.00  0.00           H  
HETATM   94  H42 UNL     1       2.632  -1.115  -1.656  1.00  0.00           H  
HETATM   95  H43 UNL     1       1.553  -2.140  -0.569  1.00  0.00           H  
HETATM   96  H44 UNL     1       1.539  -0.379   1.117  1.00  0.00           H  
HETATM   97  H45 UNL     1       3.410   1.194  -0.716  1.00  0.00           H  
HETATM   98  H46 UNL     1       1.634   1.431  -0.447  1.00  0.00           H  
HETATM   99  H47 UNL     1       3.550   4.508   2.679  1.00  0.00           H  
HETATM  100  H48 UNL     1       1.487   4.757  -0.150  1.00  0.00           H  
HETATM  101  H49 UNL     1       5.286  -2.508   2.243  1.00  0.00           H  
HETATM  102  H50 UNL     1       4.227  -2.734   3.696  1.00  0.00           H  
HETATM  103  H51 UNL     1       4.486  -0.483   4.395  1.00  0.00           H  
HETATM  104  H52 UNL     1       6.050  -1.296   4.452  1.00  0.00           H  
HETATM  105  H53 UNL     1       6.208   1.021   3.317  1.00  0.00           H  
HETATM  106  H54 UNL     1       4.848   0.453   2.230  1.00  0.00           H  
HETATM  107  H55 UNL     1       7.010   0.497   1.177  1.00  0.00           H  
HETATM  108  H56 UNL     1       6.310  -1.137   1.148  1.00  0.00           H  
HETATM  109  H57 UNL     1       8.282  -0.067   3.249  1.00  0.00           H  
HETATM  110  H58 UNL     1       7.601  -1.696   3.231  1.00  0.00           H  
HETATM  111  H59 UNL     1       8.484  -2.230   1.067  1.00  0.00           H  
HETATM  112  H60 UNL     1       9.847  -1.803   2.193  1.00  0.00           H  
HETATM  113  H61 UNL     1      10.200  -0.990   0.054  1.00  0.00           H  
HETATM  114  H62 UNL     1       8.617  -0.163  -0.072  1.00  0.00           H  
HETATM  115  H63 UNL     1       9.361   1.175   2.078  1.00  0.00           H  
HETATM  116  H64 UNL     1      10.945   0.457   1.880  1.00  0.00           H  
HETATM  117  H65 UNL     1       9.544   2.373  -0.123  1.00  0.00           H  
HETATM  118  H66 UNL     1      10.653   2.800   1.163  1.00  0.00           H  
HETATM  119  H67 UNL     1      12.590   2.133   0.022  1.00  0.00           H  
HETATM  120  H68 UNL     1      11.551   3.134  -0.959  1.00  0.00           H  
HETATM  121  H69 UNL     1      12.580   1.753  -2.390  1.00  0.00           H  
HETATM  122  H70 UNL     1      10.854   1.502  -2.489  1.00  0.00           H  
HETATM  123  H71 UNL     1      11.089  -0.855  -1.832  1.00  0.00           H  
HETATM  124  H72 UNL     1      12.105  -0.301  -3.130  1.00  0.00           H  
HETATM  125  H73 UNL     1      13.192  -1.891  -1.731  1.00  0.00           H  
HETATM  126  H74 UNL     1      14.034  -0.271  -1.782  1.00  0.00           H  
HETATM  127  H75 UNL     1      12.372  -1.571   0.470  1.00  0.00           H  
HETATM  128  H76 UNL     1      12.968   0.073   0.665  1.00  0.00           H  
HETATM  129  H77 UNL     1      14.283  -1.463   1.879  1.00  0.00           H  
HETATM  130  H78 UNL     1      14.396  -2.603   0.541  1.00  0.00           H  
HETATM  131  H79 UNL     1      16.512  -1.508   1.082  1.00  0.00           H  
HETATM  132  H80 UNL     1      16.277   0.087  -1.423  1.00  0.00           H  
HETATM  133  H81 UNL     1      15.822  -1.715  -1.586  1.00  0.00           H  
HETATM  134  H82 UNL     1      17.354  -1.194  -0.908  1.00  0.00           H  
HETATM  135  H83 UNL     1      15.088   0.678   1.792  1.00  0.00           H  
HETATM  136  H84 UNL     1      16.850   0.760   1.298  1.00  0.00           H  
HETATM  137  H85 UNL     1      15.571   1.242   0.167  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4    5   58
CONECT    4   59   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   70   71
CONECT   10   11   72   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   88   89
CONECT   19   20   90   91
CONECT   20   21   92   93
CONECT   21   22   22   23
CONECT   23   24
CONECT   24   25   94   95
CONECT   25   26   32   96
CONECT   26   27   97   98
CONECT   27   28
CONECT   28   29   29   30   31
CONECT   30   99
CONECT   31  100
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36  101  102
CONECT   36   37  103  104
CONECT   37   38  105  106
CONECT   38   39  107  108
CONECT   39   40  109  110
CONECT   40   41  111  112
CONECT   41   42  113  114
CONECT   42   43  115  116
CONECT   43   44  117  118
CONECT   44   45  119  120
CONECT   45   46  121  122
CONECT   46   47  123  124
CONECT   47   48  125  126
CONECT   48   49  127  128
CONECT   49   50  129  130
CONECT   50   51   52  131
CONECT   51  132  133  134
CONECT   52  135  136  137
END

HMDB0115740
     RDKit          3D
PA(a-21:0/i-19:0)
137136  0  0  0  0  0  0  0  0999 V2000
  -16.5177   -0.3460    2.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3901   -0.0899    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.3461   -1.3982    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6441   -2.1679    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9934   -1.4203   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6791   -1.1109   -1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8779    0.0745   -1.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1840    0.0034   -0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4756    1.2937    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4597    1.6418   -1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3609    0.6286   -1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3623    1.0813   -2.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2027    0.1337   -2.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4541    0.0542   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2485   -0.8532   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -0.4611   -2.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6464    0.8719   -1.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    1.2788   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7052    0.5498   -0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694    0.5207   -1.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496   -0.2381   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -0.7145    0.4399 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -0.4344   -1.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -1.1319   -0.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -0.3912    0.3698 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5826    1.0778    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8327    1.8702    1.1083 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0917    3.4740    0.7304 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.7754    3.6419   -0.6108 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    4.2715    1.8766 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    4.2669    0.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682   -0.9717    1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -1.3955    2.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -1.2383    2.9158 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -2.0019    2.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3002   -0.9141    3.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325    0.1616    2.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365   -0.3767    1.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9403   -0.8609    2.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9655   -1.4185    1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4531   -0.4043    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0481    0.7885    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4999    1.8945    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-anteisoheneicosanoyl-2-isononadecanoyl-sn-glycero-3-phosphate	SMPDB, HMDB
1-anteisoheneicosanoyl-2-isononadecanoyl-sn-phosphatidic acid	SMPDB, HMDB
PA(a-21:0/i-19:0)	SMPDB
PA(40:0)	SMPDB, HMDB
Phosphatidic acid(a-21:0/i-19:0)	SMPDB, HMDB
Phosphatidic acid(40:0)	SMPDB, HMDB
Phosphatidate(a-21:0/i-19:0)	SMPDB, HMDB
Phosphatidate(40:0)	SMPDB, HMDB
[(2R)-3-[(18-Methylicosanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy]phosphonate	Generator, HMDB

Chemical Formula

C₄₃H₈₅O₈P

Average Molecular Weight

761.119

Monoisotopic Molecular Weight

760.598206695

IUPAC Name

[(2R)-3-[(18-methylicosanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxy]phosphonic acid

Traditional Name

(2R)-3-[(18-methylicosanoyl)oxy]-2-[(17-methyloctadecanoyl)oxy]propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C43H85O8P/c1-5-40(4)34-30-26-22-18-14-10-6-7-11-15-19-23-27-31-35-42(44)49-37-41(38-50-52(46,47)48)51-43(45)36-32-28-24-20-16-12-8-9-13-17-21-25-29-33-39(2)3/h39-41H,5-38H2,1-4H3,(H2,46,47,48)/t40?,41-/m1/s1

InChI Key

OPOOFMXCDMZGCB-PUOOBJKZSA-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphates

Direct Parent

1,2-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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/10:0) (PathBank: SMP0038590)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/12:0) (PathBank: SMP0038591)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/13:0) (PathBank: SMP0038592)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/14:0) (PathBank: SMP0038593)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/15:0) (PathBank: SMP0038594)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/16:0) (PathBank: SMP0038595)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/17:0) (PathBank: SMP0038596)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/18:0) (PathBank: SMP0038597)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/19:0) (PathBank: SMP0038598)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/20:0) (PathBank: SMP0038599)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/21:0) (PathBank: SMP0038600)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/22:0) (PathBank: SMP0038601)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/8:0) (PathBank: SMP0038602)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/a-13:0) (PathBank: SMP0038603)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/a-15:0) (PathBank: SMP0038604)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/a-17:0) (PathBank: SMP0038605)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/a-25:0) (PathBank: SMP0038606)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/i-12:0) (PathBank: SMP0038607)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/i-13:0) (PathBank: SMP0038608)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/i-14:0) (PathBank: SMP0038609)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/i-15:0) (PathBank: SMP0038610)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/i-16:0) (PathBank: SMP0038611)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/i-17:0) (PathBank: SMP0038612)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/i-18:0) (PathBank: SMP0038613)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/i-19:0) (PathBank: SMP0038614)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/i-20:0) (PathBank: SMP0038615)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/i-21:0) (PathBank: SMP0038616)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/i-22:0) (PathBank: SMP0038617)
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/i-24:0) (PathBank: SMP0038618)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	9.66	ALOGPS
logP	15.12	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.32	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	42	ChemAxon
Refractivity	215.28 m³·mol⁻¹	ChemAxon
Polarizability	97.07 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	284.992	31661259
DarkChem	[M-H]-	268.984	31661259
DeepCCS	[M+H]+	282.948	30932474
DeepCCS	[M-H]-	279.688	30932474
DeepCCS	[M-2H]-	313.944	30932474
DeepCCS	[M+Na]+	290.445	30932474
AllCCS	[M+H]+	291.9	32859911
AllCCS	[M+H-H2O]+	291.8	32859911
AllCCS	[M+NH4]+	292.0	32859911
AllCCS	[M+Na]+	292.0	32859911
AllCCS	[M-H]-	280.1	32859911
AllCCS	[M+Na-2H]-	286.2	32859911
AllCCS	[M+HCOO]-	293.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PA(a-21:0/i-19:0)	[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCC(C)C	4642.0	Standard polar	33892256
PA(a-21:0/i-19:0)	[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCC(C)C	4550.7	Standard non polar	33892256
PA(a-21:0/i-19:0)	[H][C@@](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCC(C)C	5279.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PA(a-21:0/i-19:0),1TMS,isomer #1	CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C	5254.5	Semi standard non polar	33892256
PA(a-21:0/i-19:0),1TMS,isomer #1	CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C	4530.2	Standard non polar	33892256
PA(a-21:0/i-19:0),1TMS,isomer #1	CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C	6081.2	Standard polar	33892256
PA(a-21:0/i-19:0),1TBDMS,isomer #1	CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C	5472.1	Semi standard non polar	33892256
PA(a-21:0/i-19:0),1TBDMS,isomer #1	CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C	4651.5	Standard non polar	33892256
PA(a-21:0/i-19:0),1TBDMS,isomer #1	CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C	6042.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PA(a-21:0/i-19:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 10V, Positive-QTOF	splash10-03e9-2196702700-df7991cc7aae1e686933	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 20V, Positive-QTOF	splash10-07cb-4295302100-d92b75e0f71b2c54e6be	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 40V, Positive-QTOF	splash10-0540-3297003000-eea13fe856a58f701129	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 10V, Negative-QTOF	splash10-056r-4039400300-d44a698d3630bf0c3ec7	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 20V, Negative-QTOF	splash10-004i-9014000000-000d052251e79f74f3aa	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 40V, Negative-QTOF	splash10-004i-9000000000-f650207c3f078dd94db8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 10V, Positive-QTOF	splash10-01ox-0000000900-db61025fea7f5a1ae0db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 20V, Positive-QTOF	splash10-03di-0000005900-3fb6995bc726a5888b8c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 40V, Positive-QTOF	splash10-03di-0000906200-2c09c31638ac665dfcb4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 10V, Negative-QTOF	splash10-0a4i-0000000900-b46100095c3d3e7fec21	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 20V, Negative-QTOF	splash10-06wa-0033900400-08fa918ef7e241650f38	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 40V, Negative-QTOF	splash10-004j-1169600100-0a3d0e7ebf4a5f217bbb	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 10V, Positive-QTOF	splash10-001i-0000000900-4f5e0459a0492f4fda74	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 20V, Positive-QTOF	splash10-0020-0000009900-cac2493083ddc18c5cf0	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(a-21:0/i-19:0) 40V, Positive-QTOF	splash10-053i-0000922400-c0ff53d3f482f537f306	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/10:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/12:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/13:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/14:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(a-21:0/i-19:0/15:0)		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131822396

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not 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

Showing metabocard for PA(a-21:0/i-19:0) (HMDB0115740)

MOL for HMDB0115740 (PA(a-21:0/i-19:0))

3D MOL for HMDB0115740 (PA(a-21:0/i-19:0))

3D SDF for HMDB0115740 (PA(a-21:0/i-19:0))

3D-SDF for HMDB0115740 (PA(a-21:0/i-19:0))

PDB for HMDB0115740 (PA(a-21:0/i-19:0))

3D PDB for HMDB0115740 (PA(a-21:0/i-19:0))

SMILES for HMDB0115740 (PA(a-21:0/i-19:0))

INCHI for HMDB0115740 (PA(a-21:0/i-19:0))

Structure for HMDB0115740 (PA(a-21:0/i-19:0))

3D Structure for HMDB0115740 (PA(a-21:0/i-19:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes