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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 04:50:50 UTC

Update Date

2022-11-30 19:26:13 UTC

HMDB ID

HMDB0115490

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PA(8:0/19:0)

Description

PA(8:0/19:0) 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(8:0/19:0), in particular, consists of one chain of caprylic acid at the C-1 position and one chain of nonadecylic 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(8:0/19:0)
  Mrv1652309161706262D          

 40 39  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
   -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
  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
 21  5  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 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
M  END

HMDB0115490
     RDKit          3D
PA(8:0/19:0)
 98 97  0  0  0  0  0  0  0  0999 V2000
   12.4218   -2.3571    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4775   -0.9272    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331   -0.5625   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1255    0.8348   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811    1.5268   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    1.7621   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175    0.5757   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6395    1.0155    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    1.8643   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    2.2576    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    1.1119    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.2356   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    0.7814   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    1.4341   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    0.6996   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    0.3455    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -0.3592    2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -1.7214    1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -1.9663    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -2.4808   -0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -1.6487    0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -1.8640   -0.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5659   -0.6471   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892   -0.0850   -0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011    0.4872    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061    0.5358    1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256    1.0395    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7106    0.6997    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9219    1.2015    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1564    0.8236    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1912    1.4159   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1723    2.9388   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4002    3.3815    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -3.0092   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5961   -3.2413   -1.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7055   -4.4824   -1.4132 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5263   -5.1554   -0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -5.6657   -2.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2909   -3.8588   -1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645   -2.9664   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4001   -2.6638    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6392   -2.4642    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1346   -0.8570   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7195   -0.2813    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560   -0.7387    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8052   -1.2925   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    0.8311   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6293    1.4649   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140    1.0845   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    2.5682   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8182    2.5131    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    2.3285   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3825   -0.1476    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    0.0861   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474    0.0222    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249    1.4808    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532    2.7886   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    1.3290   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    2.9109   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    2.9194    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    1.4133    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578    0.4760    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -0.7907    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -0.0178   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -0.0984   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    1.4433   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.4277   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    1.7449   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -0.1717   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    1.3381   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.2701    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    1.3255    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -0.3649    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521    0.3069    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -2.1582    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -2.3569    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -2.2535   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    0.1343   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -0.8092   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990    0.5296    2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3365    2.1138    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5998    1.1051   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7584   -0.4105    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9494    0.6636    2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8348    2.2829    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1217   -0.2945    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0826    1.0907    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3384    1.1022   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1115    1.1073   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2433    3.3451   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2612    3.2521    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7918    4.2851   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1919    2.5814    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0827    3.5639    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145   -3.8853   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -2.8067    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4871   -5.1708   -3.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9419   -4.4464   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 36 39  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  7 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  0
 11 62  1  0
 12 63  1  0
 12 64  1  0
 13 65  1  0
 13 66  1  0
 14 67  1  0
 14 68  1  0
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  0
 18 76  1  0
 22 77  1  6
 23 78  1  0
 23 79  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
 28 83  1  0
 29 84  1  0
 29 85  1  0
 30 86  1  0
 30 87  1  0
 31 88  1  0
 31 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  0
 33 93  1  0
 33 94  1  0
 34 95  1  0
 34 96  1  0
 38 97  1  0
 39 98  1  0
M  END

PA(8:0/19:0)
  Mrv1652309161706262D          

 40 39  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
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 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
M  END
> <DATABASE_ID>
HMDB0115490

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](COC(=O)CCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H59O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-30(32)38-28(27-37-39(33,34)35)26-36-29(31)24-22-20-8-6-4-2/h28H,3-27H2,1-2H3,(H2,33,34,35)/t28-/m1/s1

> <INCHI_KEY>
ZZKAFIWYQCVWOX-MUUNZHRXSA-N

> <FORMULA>
C30H59O8P

> <MOLECULAR_WEIGHT>
578.768

> <EXACT_MASS>
578.394755858

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
70.01986543962614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-(nonadecanoyloxy)-3-(octanoyloxy)propoxy]phosphonic acid

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
9.656684425666668

> <ALOGPS_LOGS>
-6.31

> <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>
-6.744159310865115

> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999

> <JCHEM_REFRACTIVITY>
155.5668

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(nonadecanoyloxy)-3-(octanoyloxy)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0115490
     RDKit          3D
PA(8:0/19:0)
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M  END

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PA(8:0/19:0)                                      
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       4.223   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      -2.471  -1.436   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.471  -2.876   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.804  -0.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.137  -1.436   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.470  -0.665   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.803  -1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.136  -0.665   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.469  -1.436   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.802  -0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -13.135  -1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.468  -0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -15.801  -1.436   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -17.134  -0.665   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -18.467  -1.436   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -19.800  -0.665   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -21.134  -1.436   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -22.467  -0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -23.800  -1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -25.133  -0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -26.466  -1.436   0.000  0.00  0.00           C+0
CONECT    1    2    5    4    6                                             
CONECT    2    1    3                                                       
CONECT    3    2   12                                                       
CONECT    4    1                                                            
CONECT    5    1   21                                                       
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                                                            
CONECT   21    5   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
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                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

COMPND    HMDB0115490
HETATM    1  C1  UNL     1      12.422  -2.357   0.500  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.478  -0.927   0.010  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.033  -0.563  -0.467  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.125   0.835  -0.934  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.981   1.527  -1.521  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.725   1.762  -0.804  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.917   0.576  -0.392  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.639   1.015   0.350  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.734   1.864  -0.472  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.528   2.258   0.345  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.759   1.112   0.865  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.211   0.236  -0.189  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.270   0.781  -1.160  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.021   1.434  -0.835  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.047   0.700  -0.064  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.333   0.346   1.306  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.608  -0.359   2.202  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.997  -1.721   1.804  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.733  -1.966   0.570  1.00  0.00           C  
HETATM   20  O1  UNL     1      -1.208  -2.481  -0.452  1.00  0.00           O  
HETATM   21  O2  UNL     1      -3.091  -1.649   0.433  1.00  0.00           O  
HETATM   22  C20 UNL     1      -3.848  -1.864  -0.731  1.00  0.00           C  
HETATM   23  C21 UNL     1      -4.566  -0.647  -1.238  1.00  0.00           C  
HETATM   24  O3  UNL     1      -5.489  -0.085  -0.370  1.00  0.00           O  
HETATM   25  C22 UNL     1      -5.301   0.487   0.852  1.00  0.00           C  
HETATM   26  O4  UNL     1      -4.106   0.536   1.281  1.00  0.00           O  
HETATM   27  C23 UNL     1      -6.426   1.039   1.676  1.00  0.00           C  
HETATM   28  C24 UNL     1      -7.711   0.700   0.932  1.00  0.00           C  
HETATM   29  C25 UNL     1      -8.922   1.202   1.687  1.00  0.00           C  
HETATM   30  C26 UNL     1     -10.156   0.824   0.913  1.00  0.00           C  
HETATM   31  C27 UNL     1     -10.191   1.416  -0.467  1.00  0.00           C  
HETATM   32  C28 UNL     1     -10.172   2.939  -0.425  1.00  0.00           C  
HETATM   33  C29 UNL     1     -11.400   3.382   0.349  1.00  0.00           C  
HETATM   34  C30 UNL     1      -4.846  -3.009  -0.485  1.00  0.00           C  
HETATM   35  O5  UNL     1      -5.596  -3.241  -1.612  1.00  0.00           O  
HETATM   36  P1  UNL     1      -6.705  -4.482  -1.413  1.00  0.00           P  
HETATM   37  O6  UNL     1      -6.526  -5.155  -0.079  1.00  0.00           O  
HETATM   38  O7  UNL     1      -6.499  -5.666  -2.626  1.00  0.00           O  
HETATM   39  O8  UNL     1      -8.291  -3.859  -1.465  1.00  0.00           O  
HETATM   40  H1  UNL     1      12.065  -2.966  -0.354  1.00  0.00           H  
HETATM   41  H2  UNL     1      13.400  -2.664   0.893  1.00  0.00           H  
HETATM   42  H3  UNL     1      11.639  -2.464   1.295  1.00  0.00           H  
HETATM   43  H4  UNL     1      13.135  -0.857  -0.858  1.00  0.00           H  
HETATM   44  H5  UNL     1      12.720  -0.281   0.859  1.00  0.00           H  
HETATM   45  H6  UNL     1      10.456  -0.739   0.467  1.00  0.00           H  
HETATM   46  H7  UNL     1      10.805  -1.292  -1.260  1.00  0.00           H  
HETATM   47  H8  UNL     1      11.944   0.831  -1.742  1.00  0.00           H  
HETATM   48  H9  UNL     1      11.629   1.465  -0.136  1.00  0.00           H  
HETATM   49  H10 UNL     1       9.714   1.084  -2.539  1.00  0.00           H  
HETATM   50  H11 UNL     1      10.368   2.568  -1.831  1.00  0.00           H  
HETATM   51  H12 UNL     1       8.818   2.513   0.031  1.00  0.00           H  
HETATM   52  H13 UNL     1       8.052   2.328  -1.539  1.00  0.00           H  
HETATM   53  H14 UNL     1       8.383  -0.148   0.263  1.00  0.00           H  
HETATM   54  H15 UNL     1       7.509   0.086  -1.334  1.00  0.00           H  
HETATM   55  H16 UNL     1       6.147   0.022   0.585  1.00  0.00           H  
HETATM   56  H17 UNL     1       6.925   1.481   1.291  1.00  0.00           H  
HETATM   57  H18 UNL     1       6.253   2.789  -0.853  1.00  0.00           H  
HETATM   58  H19 UNL     1       5.444   1.329  -1.392  1.00  0.00           H  
HETATM   59  H20 UNL     1       3.919   2.911  -0.358  1.00  0.00           H  
HETATM   60  H21 UNL     1       4.932   2.919   1.174  1.00  0.00           H  
HETATM   61  H22 UNL     1       2.992   1.413   1.631  1.00  0.00           H  
HETATM   62  H23 UNL     1       4.458   0.476   1.489  1.00  0.00           H  
HETATM   63  H24 UNL     1       3.027  -0.791   0.211  1.00  0.00           H  
HETATM   64  H25 UNL     1       4.164  -0.018  -0.838  1.00  0.00           H  
HETATM   65  H26 UNL     1       2.003  -0.098  -1.862  1.00  0.00           H  
HETATM   66  H27 UNL     1       2.832   1.443  -1.920  1.00  0.00           H  
HETATM   67  H28 UNL     1       1.120   2.428  -0.317  1.00  0.00           H  
HETATM   68  H29 UNL     1       0.484   1.745  -1.800  1.00  0.00           H  
HETATM   69  H30 UNL     1      -0.306  -0.172  -0.714  1.00  0.00           H  
HETATM   70  H31 UNL     1      -0.986   1.338  -0.100  1.00  0.00           H  
HETATM   71  H32 UNL     1       1.264  -0.270   1.265  1.00  0.00           H  
HETATM   72  H33 UNL     1       0.575   1.326   1.832  1.00  0.00           H  
HETATM   73  H34 UNL     1      -0.232  -0.365   3.274  1.00  0.00           H  
HETATM   74  H35 UNL     1      -1.552   0.307   2.221  1.00  0.00           H  
HETATM   75  H36 UNL     1      -1.597  -2.158   2.668  1.00  0.00           H  
HETATM   76  H37 UNL     1      -0.046  -2.357   1.814  1.00  0.00           H  
HETATM   77  H38 UNL     1      -3.168  -2.254  -1.522  1.00  0.00           H  
HETATM   78  H39 UNL     1      -3.765   0.134  -1.408  1.00  0.00           H  
HETATM   79  H40 UNL     1      -5.035  -0.809  -2.228  1.00  0.00           H  
HETATM   80  H41 UNL     1      -6.399   0.530   2.673  1.00  0.00           H  
HETATM   81  H42 UNL     1      -6.337   2.114   1.833  1.00  0.00           H  
HETATM   82  H43 UNL     1      -7.600   1.105  -0.074  1.00  0.00           H  
HETATM   83  H44 UNL     1      -7.758  -0.410   0.923  1.00  0.00           H  
HETATM   84  H45 UNL     1      -8.949   0.664   2.661  1.00  0.00           H  
HETATM   85  H46 UNL     1      -8.835   2.283   1.796  1.00  0.00           H  
HETATM   86  H47 UNL     1     -10.122  -0.294   0.769  1.00  0.00           H  
HETATM   87  H48 UNL     1     -11.083   1.091   1.478  1.00  0.00           H  
HETATM   88  H49 UNL     1      -9.338   1.102  -1.092  1.00  0.00           H  
HETATM   89  H50 UNL     1     -11.112   1.107  -1.023  1.00  0.00           H  
HETATM   90  H51 UNL     1     -10.243   3.345  -1.461  1.00  0.00           H  
HETATM   91  H52 UNL     1      -9.261   3.252   0.088  1.00  0.00           H  
HETATM   92  H53 UNL     1     -11.792   4.285  -0.127  1.00  0.00           H  
HETATM   93  H54 UNL     1     -12.192   2.581   0.291  1.00  0.00           H  
HETATM   94  H55 UNL     1     -11.083   3.564   1.402  1.00  0.00           H  
HETATM   95  H56 UNL     1      -4.214  -3.885  -0.235  1.00  0.00           H  
HETATM   96  H57 UNL     1      -5.483  -2.807   0.390  1.00  0.00           H  
HETATM   97  H58 UNL     1      -6.487  -5.171  -3.477  1.00  0.00           H  
HETATM   98  H59 UNL     1      -8.942  -4.446  -1.047  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4   45   46
CONECT    4    5   47   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8   53   54
CONECT    8    9   55   56
CONECT    9   10   57   58
CONECT   10   11   59   60
CONECT   11   12   61   62
CONECT   12   13   63   64
CONECT   13   14   65   66
CONECT   14   15   67   68
CONECT   15   16   69   70
CONECT   16   17   71   72
CONECT   17   18   73   74
CONECT   18   19   75   76
CONECT   19   20   20   21
CONECT   21   22
CONECT   22   23   34   77
CONECT   23   24   78   79
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   80   81
CONECT   28   29   82   83
CONECT   29   30   84   85
CONECT   30   31   86   87
CONECT   31   32   88   89
CONECT   32   33   90   91
CONECT   33   92   93   94
CONECT   34   35   95   96
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38   97
CONECT   39   98
END

HMDB0115490
     RDKit          3D
PA(8:0/19:0)
 98 97  0  0  0  0  0  0  0  0999 V2000
   12.4218   -2.3571    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4775   -0.9272    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331   -0.5625   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1255    0.8348   -0.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811    1.5268   -1.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    1.7621   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175    0.5757   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6395    1.0155    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338    1.8643   -0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    2.2576    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593    1.1119    0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2111    0.2356   -0.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704    0.7814   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207    1.4341   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0472    0.6996   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333    0.3455    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -0.3592    2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -1.7214    1.8037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332   -1.9663    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2076   -2.4808   -0.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913   -1.6487    0.4329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -1.8640   -0.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5659   -0.6471   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4892   -0.0850   -0.3700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011    0.4872    0.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061    0.5358    1.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4256    1.0395    1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7106    0.6997    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9219    1.2015    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1564    0.8236    0.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1912    1.4159   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1723    2.9388   -0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4002    3.3815    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -3.0092   -0.4852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5961   -3.2413   -1.6118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7055   -4.4824   -1.4132 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5263   -5.1554   -0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4991   -5.6657   -2.6256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2909   -3.8588   -1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0645   -2.9664   -0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4001   -2.6638    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6392   -2.4642    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1346   -0.8570   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7195   -0.2813    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560   -0.7387    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8052   -1.2925   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9440    0.8311   -1.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6293    1.4649   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140    1.0845   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    2.5682   -1.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8182    2.5131    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0516    2.3285   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3825   -0.1476    0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    0.0861   -1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1474    0.0222    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249    1.4808    1.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532    2.7886   -0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    1.3290   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    2.9109   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    2.9194    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917    1.4133    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578    0.4760    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269   -0.7907    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -0.0178   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -0.0984   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8324    1.4433   -1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1196    2.4277   -0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    1.7449   -1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058   -0.1717   -0.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    1.3381   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642   -0.2701    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753    1.3255    1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -0.3649    3.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521    0.3069    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5970   -2.1582    2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -2.3569    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1684   -2.2535   -1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    0.1343   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0347   -0.8092   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3990    0.5296    2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3365    2.1138    1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5998    1.1051   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7584   -0.4105    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9494    0.6636    2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8348    2.2829    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1217   -0.2945    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0826    1.0907    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3384    1.1022   -1.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1115    1.1073   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2433    3.3451   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2612    3.2521    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7918    4.2851   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1919    2.5814    0.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0827    3.5639    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145   -3.8853   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4829   -2.8067    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4871   -5.1708   -3.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9419   -4.4464   -1.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
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 15 16  1  0
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 34 96  1  0
 38 97  1  0
 39 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-capryloyl-2-nonadecyloyl-sn-glycero-3-phosphate	SMPDB, HMDB
1-capryloyl-2-nonadecyloyl-sn-phosphatidic acid	SMPDB, HMDB
PA(27:0)	SMPDB, HMDB
Phosphatidic acid(8:0/19:0)	SMPDB, HMDB
Phosphatidic acid(27:0)	SMPDB, HMDB
Phosphatidate(8:0/19:0)	SMPDB, HMDB
Phosphatidate(27:0)	SMPDB, HMDB
PA(8:0/19:0)	SMPDB
[(2R)-2-(Nonadecanoyloxy)-3-(octanoyloxy)propoxy]phosphonate	Generator, HMDB

Chemical Formula

C₃₀H₅₉O₈P

Average Molecular Weight

578.768

Monoisotopic Molecular Weight

578.394755858

IUPAC Name

[(2R)-2-(nonadecanoyloxy)-3-(octanoyloxy)propoxy]phosphonic acid

Traditional Name

(2R)-2-(nonadecanoyloxy)-3-(octanoyloxy)propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C30H59O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25-30(32)38-28(27-37-39(33,34)35)26-36-29(31)24-22-20-8-6-4-2/h28H,3-27H2,1-2H3,(H2,33,34,35)/t28-/m1/s1

InChI Key

ZZKAFIWYQCVWOX-MUUNZHRXSA-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(8:0/19:0/12:0) (PathBank: SMP0026639)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/21:0) (PathBank: SMP0026671)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/10:0) (PathBank: SMP0026723)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/17:0) (PathBank: SMP0026730)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/16:0) (PathBank: SMP0026737)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/15:0) (PathBank: SMP0026739)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/14:0) (PathBank: SMP0026765)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/20:0) (PathBank: SMP0026821)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/22:0) (PathBank: SMP0026858)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/18:0) (PathBank: SMP0026877)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/19:0) (PathBank: SMP0026907)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/13:0) (PathBank: SMP0026946)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/a-13:0) (PathBank: SMP0037287)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/a-15:0) (PathBank: SMP0037288)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/a-17:0) (PathBank: SMP0037289)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/a-21:0) (PathBank: SMP0037290)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/a-25:0) (PathBank: SMP0037291)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/i-12:0) (PathBank: SMP0037292)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/i-13:0) (PathBank: SMP0037293)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/i-14:0) (PathBank: SMP0037294)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/i-15:0) (PathBank: SMP0037295)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/i-16:0) (PathBank: SMP0037296)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/i-17:0) (PathBank: SMP0037297)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/i-18:0) (PathBank: SMP0037298)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/i-19:0) (PathBank: SMP0037299)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/i-20:0) (PathBank: SMP0037300)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/i-21:0) (PathBank: SMP0037301)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/i-22:0) (PathBank: SMP0037302)
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/i-24:0) (PathBank: SMP0037303)

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	7.41	ALOGPS
logP	9.66	ChemAxon
logS	-6.3	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	31	ChemAxon
Refractivity	155.57 m³·mol⁻¹	ChemAxon
Polarizability	70.02 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]+	243.507	31661259
DarkChem	[M-H]-	240.643	31661259
DeepCCS	[M+H]+	232.489	30932474
DeepCCS	[M-H]-	230.131	30932474
DeepCCS	[M-2H]-	263.356	30932474
DeepCCS	[M+Na]+	238.584	30932474
AllCCS	[M+H]+	252.2	32859911
AllCCS	[M+H-H2O]+	251.2	32859911
AllCCS	[M+NH4]+	253.0	32859911
AllCCS	[M+Na]+	253.2	32859911
AllCCS	[M-H]-	239.5	32859911
AllCCS	[M+Na-2H]-	243.5	32859911
AllCCS	[M+HCOO]-	248.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PA(8:0/19:0)	[H][C@@](COC(=O)CCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCC	3952.2	Standard polar	33892256
PA(8:0/19:0)	[H][C@@](COC(=O)CCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCC	3631.7	Standard non polar	33892256
PA(8:0/19:0)	[H][C@@](COC(=O)CCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCC	4099.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PA(8:0/19:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O[Si](C)(C)C	3995.5	Semi standard non polar	33892256
PA(8:0/19:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O[Si](C)(C)C	3669.5	Standard non polar	33892256
PA(8:0/19:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O[Si](C)(C)C	5097.8	Standard polar	33892256
PA(8:0/19:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3997.2	Semi standard non polar	33892256
PA(8:0/19:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3691.8	Standard non polar	33892256
PA(8:0/19:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4422.4	Standard polar	33892256
PA(8:0/19:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4243.3	Semi standard non polar	33892256
PA(8:0/19:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3808.5	Standard non polar	33892256
PA(8:0/19:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C	5126.1	Standard polar	33892256
PA(8:0/19:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4525.1	Semi standard non polar	33892256
PA(8:0/19:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3923.9	Standard non polar	33892256
PA(8:0/19:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4522.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 10V, Positive-QTOF	splash10-003r-1590340000-330d6db8211338151300	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 20V, Positive-QTOF	splash10-001s-5591210000-e700eabc7e024ca132a8	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 40V, Positive-QTOF	splash10-0f7c-7390210000-c50c51d67a29d97636f9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 10V, Negative-QTOF	splash10-004i-4960030000-2a9d24cab225deeebcd3	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 20V, Negative-QTOF	splash10-004i-9410000000-58b839cdf201e86b649e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 40V, Negative-QTOF	splash10-004i-9000000000-dcb340c7a16943884f15	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 10V, Negative-QTOF	splash10-004i-0000090000-db9b6695a0886efc9535	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 20V, Negative-QTOF	splash10-004i-0490440000-56296c3066a098e79230	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 40V, Negative-QTOF	splash10-002g-1970210000-0eeff92a99fd408b06e2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 10V, Positive-QTOF	splash10-0udi-0000009000-ab5ce47355dc7c1253ae	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 20V, Positive-QTOF	splash10-0udi-0000099000-71ca26d5e6bb45de3906	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 40V, Positive-QTOF	splash10-0udi-0008945000-93654dfd9c966db04b13	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 10V, Positive-QTOF	splash10-03fr-0000090000-e17e461ee22f9078d852	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 20V, Positive-QTOF	splash10-0059-0000590000-90c8786e6ca3beba421f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/19:0) 40V, Positive-QTOF	splash10-001i-0030910000-f505e75299a9507170ec	2021-09-24	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(8:0/19:0/12:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/21:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/10:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/17:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/19:0/16:0)		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

131822226

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(8:0/19:0) (HMDB0115490)

MOL for HMDB0115490 (PA(8:0/19:0))

3D MOL for HMDB0115490 (PA(8:0/19:0))

3D SDF for HMDB0115490 (PA(8:0/19:0))

3D-SDF for HMDB0115490 (PA(8:0/19:0))

PDB for HMDB0115490 (PA(8:0/19:0))

3D PDB for HMDB0115490 (PA(8:0/19:0))

SMILES for HMDB0115490 (PA(8:0/19:0))

INCHI for HMDB0115490 (PA(8:0/19:0))

Structure for HMDB0115490 (PA(8:0/19:0))

3D Structure for HMDB0115490 (PA(8:0/19:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

Enzymes