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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 04:50:35 UTC

Update Date

2022-11-30 19:26:13 UTC

HMDB ID

HMDB0115488

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PA(8:0/17:0)

Description

PA(8:0/17:0) 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(8:0/17:0), in particular, consists of one chain of caprylic acid at the C-1 position and one chain of margaric 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(8:0/17:0)
  Mrv1652309161706262D          

 38 37  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
  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
M  END

HMDB0115488
     RDKit          3D
PA(8:0/17:0)
 92 91  0  0  0  0  0  0  0  0999 V2000
   11.5929   -2.1405    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757   -2.4733   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2167   -1.1919   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284   -0.6205   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5429    0.6800   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156    1.0878   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863    2.3415   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    2.8762   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169    2.1278   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    0.8745    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    0.3090    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    0.0306   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -0.5617   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    0.3684   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    1.6855   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    2.5127   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    1.7016   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    1.3932   -1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    1.2853    0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    0.5239    0.8910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4271    1.1550    1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5662    0.3703    1.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510    0.0080    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    0.4289   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4791   -0.8627    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0155   -1.0195   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2542   -1.8879   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3685   -1.3214   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7870    0.0553   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9116    0.5075    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3923    1.8902   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.8759    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -1.6016    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -3.1679    1.9280 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0189   -3.2466    3.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303   -4.0258    1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -3.9713    1.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925   -2.8497    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9735   -1.0933    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5983   -2.1532    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5665   -3.1228   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3299   -3.0482   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1307   -1.4392   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371   -0.4735   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267   -1.3763   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -0.4628    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3945    0.5536   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2605    1.4708   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5479    0.2582   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4070    1.1578    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.2289   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769    3.1486   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    3.9622   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983    3.0152    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    2.8717    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    1.9116   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654    1.1205    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    0.0181    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    1.1106    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -0.6321    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.9511   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -0.6537   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -0.8569   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -1.5183   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.1330   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    0.5787    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    2.2391   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    1.5685   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    3.4642   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    2.6512    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    0.3955   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    1.3006    2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    2.1804    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1001   -1.8733    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1660   -0.4331    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2324   -1.5789   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1499   -0.0668   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5585   -1.9977   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0018   -2.8835   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2466   -1.9902   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0948   -1.3313    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9806    0.8039   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1949    0.0543   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4524    0.5944    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7213   -0.2327    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7305    2.3886    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4801    2.4410   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1718    1.8819   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.8154    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -1.3483    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822   -3.8537    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   -3.3476    1.4080 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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 20 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 20 71  1  6
 21 72  1  0
 21 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 32 90  1  0
 36 91  1  0
 37 92  1  0
M  END

PA(8:0/17:0)
  Mrv1652309161706262D          

 38 37  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
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  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
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 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
M  END
> <DATABASE_ID>
HMDB0115488

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H55O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-28(30)36-26(25-35-37(31,32)33)24-34-27(29)22-20-18-8-6-4-2/h26H,3-25H2,1-2H3,(H2,31,32,33)/t26-/m1/s1

> <INCHI_KEY>
RXLKURHCZMLDOR-AREMUKBSSA-N

> <FORMULA>
C28H55O8P

> <MOLECULAR_WEIGHT>
550.714

> <EXACT_MASS>
550.363455729

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
65.73225748695597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
6.72

> <JCHEM_LOGP>
8.767547095666664

> <ALOGPS_LOGS>
-6.14

> <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>
146.3648

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0115488
     RDKit          3D
PA(8:0/17:0)
 92 91  0  0  0  0  0  0  0  0999 V2000
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 36 91  1  0
 37 92  1  0
M  END

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PA(8:0/17:0)                                      
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
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                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

COMPND    HMDB0115488
HETATM    1  C1  UNL     1      11.593  -2.141   1.445  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.476  -2.473  -0.007  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.217  -1.192  -0.790  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.928  -0.620  -0.255  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.543   0.680  -0.956  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.216   1.088  -0.269  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.686   2.341  -0.831  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.484   2.876  -0.173  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.217   2.128  -0.102  1.00  0.00           C  
HETATM   10  C10 UNL     1       5.123   0.875   0.663  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.682   0.309   0.636  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.259   0.031  -0.784  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.876  -0.562  -0.767  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.912   0.368  -0.125  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.844   1.685  -0.865  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.192   2.513  -0.088  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.453   1.702  -0.164  1.00  0.00           C  
HETATM   18  O1  UNL     1      -1.934   1.393  -1.278  1.00  0.00           O  
HETATM   19  O2  UNL     1      -2.094   1.285   0.982  1.00  0.00           O  
HETATM   20  C18 UNL     1      -3.274   0.524   0.891  1.00  0.00           C  
HETATM   21  C19 UNL     1      -4.427   1.155   1.621  1.00  0.00           C  
HETATM   22  O3  UNL     1      -5.566   0.370   1.525  1.00  0.00           O  
HETATM   23  C20 UNL     1      -6.251   0.008   0.383  1.00  0.00           C  
HETATM   24  O4  UNL     1      -5.815   0.429  -0.709  1.00  0.00           O  
HETATM   25  C21 UNL     1      -7.479  -0.863   0.458  1.00  0.00           C  
HETATM   26  C22 UNL     1      -8.016  -1.020  -0.927  1.00  0.00           C  
HETATM   27  C23 UNL     1      -9.254  -1.888  -0.973  1.00  0.00           C  
HETATM   28  C24 UNL     1     -10.368  -1.321  -0.126  1.00  0.00           C  
HETATM   29  C25 UNL     1     -10.787   0.055  -0.572  1.00  0.00           C  
HETATM   30  C26 UNL     1     -11.912   0.507   0.366  1.00  0.00           C  
HETATM   31  C27 UNL     1     -12.392   1.890  -0.012  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.016  -0.876   1.456  1.00  0.00           C  
HETATM   33  O5  UNL     1      -4.184  -1.602   1.353  1.00  0.00           O  
HETATM   34  P1  UNL     1      -4.057  -3.168   1.928  1.00  0.00           P  
HETATM   35  O6  UNL     1      -4.019  -3.247   3.432  1.00  0.00           O  
HETATM   36  O7  UNL     1      -5.430  -4.026   1.387  1.00  0.00           O  
HETATM   37  O8  UNL     1      -2.711  -3.971   1.287  1.00  0.00           O  
HETATM   38  H1  UNL     1      12.293  -2.850   1.907  1.00  0.00           H  
HETATM   39  H2  UNL     1      11.974  -1.093   1.589  1.00  0.00           H  
HETATM   40  H3  UNL     1      10.598  -2.153   1.969  1.00  0.00           H  
HETATM   41  H4  UNL     1      10.566  -3.123  -0.118  1.00  0.00           H  
HETATM   42  H5  UNL     1      12.330  -3.048  -0.412  1.00  0.00           H  
HETATM   43  H6  UNL     1      11.131  -1.439  -1.847  1.00  0.00           H  
HETATM   44  H7  UNL     1      12.037  -0.473  -0.547  1.00  0.00           H  
HETATM   45  H8  UNL     1       9.127  -1.376  -0.496  1.00  0.00           H  
HETATM   46  H9  UNL     1       9.959  -0.463   0.823  1.00  0.00           H  
HETATM   47  H10 UNL     1       9.395   0.554  -2.036  1.00  0.00           H  
HETATM   48  H11 UNL     1      10.261   1.471  -0.745  1.00  0.00           H  
HETATM   49  H12 UNL     1       7.548   0.258  -0.604  1.00  0.00           H  
HETATM   50  H13 UNL     1       8.407   1.158   0.788  1.00  0.00           H  
HETATM   51  H14 UNL     1       7.528   2.229  -1.963  1.00  0.00           H  
HETATM   52  H15 UNL     1       8.477   3.149  -0.752  1.00  0.00           H  
HETATM   53  H16 UNL     1       6.292   3.962  -0.491  1.00  0.00           H  
HETATM   54  H17 UNL     1       6.798   3.015   0.937  1.00  0.00           H  
HETATM   55  H18 UNL     1       4.414   2.872   0.214  1.00  0.00           H  
HETATM   56  H19 UNL     1       4.932   1.912  -1.190  1.00  0.00           H  
HETATM   57  H20 UNL     1       5.265   1.121   1.764  1.00  0.00           H  
HETATM   58  H21 UNL     1       5.731   0.018   0.370  1.00  0.00           H  
HETATM   59  H22 UNL     1       3.033   1.111   1.066  1.00  0.00           H  
HETATM   60  H23 UNL     1       3.644  -0.632   1.200  1.00  0.00           H  
HETATM   61  H24 UNL     1       3.201   0.951  -1.414  1.00  0.00           H  
HETATM   62  H25 UNL     1       3.991  -0.654  -1.280  1.00  0.00           H  
HETATM   63  H26 UNL     1       1.575  -0.857  -1.801  1.00  0.00           H  
HETATM   64  H27 UNL     1       1.973  -1.518  -0.172  1.00  0.00           H  
HETATM   65  H28 UNL     1      -0.098  -0.133  -0.128  1.00  0.00           H  
HETATM   66  H29 UNL     1       1.115   0.579   0.930  1.00  0.00           H  
HETATM   67  H30 UNL     1       1.790   2.239  -0.837  1.00  0.00           H  
HETATM   68  H31 UNL     1       0.522   1.569  -1.910  1.00  0.00           H  
HETATM   69  H32 UNL     1      -0.366   3.464  -0.597  1.00  0.00           H  
HETATM   70  H33 UNL     1       0.122   2.651   0.943  1.00  0.00           H  
HETATM   71  H34 UNL     1      -3.556   0.396  -0.173  1.00  0.00           H  
HETATM   72  H35 UNL     1      -4.166   1.301   2.699  1.00  0.00           H  
HETATM   73  H36 UNL     1      -4.550   2.180   1.210  1.00  0.00           H  
HETATM   74  H37 UNL     1      -7.100  -1.873   0.784  1.00  0.00           H  
HETATM   75  H38 UNL     1      -8.166  -0.433   1.187  1.00  0.00           H  
HETATM   76  H39 UNL     1      -7.232  -1.579  -1.515  1.00  0.00           H  
HETATM   77  H40 UNL     1      -8.150  -0.067  -1.473  1.00  0.00           H  
HETATM   78  H41 UNL     1      -9.559  -1.998  -2.015  1.00  0.00           H  
HETATM   79  H42 UNL     1      -9.002  -2.884  -0.567  1.00  0.00           H  
HETATM   80  H43 UNL     1     -11.247  -1.990  -0.257  1.00  0.00           H  
HETATM   81  H44 UNL     1     -10.095  -1.331   0.930  1.00  0.00           H  
HETATM   82  H45 UNL     1      -9.981   0.804  -0.477  1.00  0.00           H  
HETATM   83  H46 UNL     1     -11.195   0.054  -1.602  1.00  0.00           H  
HETATM   84  H47 UNL     1     -11.452   0.594   1.390  1.00  0.00           H  
HETATM   85  H48 UNL     1     -12.721  -0.233   0.384  1.00  0.00           H  
HETATM   86  H49 UNL     1     -12.730   2.389   0.929  1.00  0.00           H  
HETATM   87  H50 UNL     1     -11.480   2.441  -0.378  1.00  0.00           H  
HETATM   88  H51 UNL     1     -13.172   1.882  -0.775  1.00  0.00           H  
HETATM   89  H52 UNL     1      -2.713  -0.815   2.504  1.00  0.00           H  
HETATM   90  H53 UNL     1      -2.203  -1.348   0.878  1.00  0.00           H  
HETATM   91  H54 UNL     1      -5.582  -3.854   0.419  1.00  0.00           H  
HETATM   92  H55 UNL     1      -1.935  -3.348   1.408  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   55   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   61   62
CONECT   13   14   63   64
CONECT   14   15   65   66
CONECT   15   16   67   68
CONECT   16   17   69   70
CONECT   17   18   18   19
CONECT   19   20
CONECT   20   21   32   71
CONECT   21   22   72   73
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   74   75
CONECT   26   27   76   77
CONECT   27   28   78   79
CONECT   28   29   80   81
CONECT   29   30   82   83
CONECT   30   31   84   85
CONECT   31   86   87   88
CONECT   32   33   89   90
CONECT   33   34
CONECT   34   35   35   36   37
CONECT   36   91
CONECT   37   92
END

HMDB0115488
     RDKit          3D
PA(8:0/17:0)
 92 91  0  0  0  0  0  0  0  0999 V2000
   11.5929   -2.1405    1.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757   -2.4733   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2167   -1.1919   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9284   -0.6205   -0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5429    0.6800   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2156    1.0878   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6863    2.3415   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    2.8762   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2169    2.1278   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1234    0.8745    0.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815    0.3090    0.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2592    0.0306   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759   -0.5617   -0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9117    0.3684   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    1.6855   -0.8653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921    2.5127   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    1.7016   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    1.3932   -1.2780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0942    1.2853    0.9824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    0.5239    0.8910 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4271    1.1550    1.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5662    0.3703    1.5249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2510    0.0080    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    0.4289   -0.7092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4791   -0.8627    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0155   -1.0195   -0.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2542   -1.8879   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3685   -1.3214   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7870    0.0553   -0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9116    0.5075    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3923    1.8902   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -0.8759    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1841   -1.6016    1.3529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -3.1679    1.9280 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.0189   -3.2466    3.4323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4303   -4.0258    1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -3.9713    1.2870 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2925   -2.8497    1.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9735   -1.0933    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5983   -2.1532    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5665   -3.1228   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3299   -3.0482   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1307   -1.4392   -1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0371   -0.4735   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1267   -1.3763   -0.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9589   -0.4628    0.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3945    0.5536   -2.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2605    1.4708   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5479    0.2582   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4070    1.1578    0.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    2.2289   -1.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769    3.1486   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    3.9622   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7983    3.0152    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    2.8717    0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    1.9116   -1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2654    1.1205    1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    0.0181    0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    1.1106    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442   -0.6321    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006    0.9511   -1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912   -0.6537   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -0.8569   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730   -1.5183   -0.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.1330   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1150    0.5787    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    2.2391   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    1.5685   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3661    3.4642   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1218    2.6512    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5560    0.3955   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    1.3006    2.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5502    2.1804    1.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1001   -1.8733    0.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1660   -0.4331    1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2324   -1.5789   -1.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1499   -0.0668   -1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5585   -1.9977   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0018   -2.8835   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2466   -1.9902   -0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0948   -1.3313    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9806    0.8039   -0.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1949    0.0543   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4524    0.5944    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7213   -0.2327    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7305    2.3886    0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4801    2.4410   -0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1718    1.8819   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129   -0.8154    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027   -1.3483    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5822   -3.8537    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   -3.3476    1.4080 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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 20 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 34 37  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 14 65  1  0
 14 66  1  0
 15 67  1  0
 15 68  1  0
 16 69  1  0
 16 70  1  0
 20 71  1  6
 21 72  1  0
 21 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 26 77  1  0
 27 78  1  0
 27 79  1  0
 28 80  1  0
 28 81  1  0
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 32 90  1  0
 36 91  1  0
 37 92  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-capryloyl-2-margaroyl-sn-glycero-3-phosphate	SMPDB, HMDB
1-capryloyl-2-margaroyl-sn-phosphatidic acid	SMPDB, HMDB
PA(25:0)	SMPDB, HMDB
Phosphatidic acid(8:0/17:0)	SMPDB, HMDB
Phosphatidic acid(25:0)	SMPDB, HMDB
Phosphatidate(8:0/17:0)	SMPDB, HMDB
Phosphatidate(25:0)	SMPDB, HMDB
PA(8:0/17:0)	SMPDB
[(2R)-2-(Heptadecanoyloxy)-3-(octanoyloxy)propoxy]phosphonate	Generator, HMDB

Chemical Formula

C₂₈H₅₅O₈P

Average Molecular Weight

550.714

Monoisotopic Molecular Weight

550.363455729

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H55O8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-28(30)36-26(25-35-37(31,32)33)24-34-27(29)22-20-18-8-6-4-2/h26H,3-25H2,1-2H3,(H2,31,32,33)/t26-/m1/s1

InChI Key

RXLKURHCZMLDOR-AREMUKBSSA-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(8:0/17:0/20:0) (PathBank: SMP0026647)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/21:0) (PathBank: SMP0026724)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/13:0) (PathBank: SMP0026728)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/19:0) (PathBank: SMP0026738)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/10:0) (PathBank: SMP0026768)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/22:0) (PathBank: SMP0026769)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/18:0) (PathBank: SMP0026797)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/17:0) (PathBank: SMP0026802)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/15:0) (PathBank: SMP0026807)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/14:0) (PathBank: SMP0026810)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/12:0) (PathBank: SMP0026819)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/16:0) (PathBank: SMP0026876)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/a-13:0) (PathBank: SMP0037253)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/a-15:0) (PathBank: SMP0037254)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/a-17:0) (PathBank: SMP0037255)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/a-21:0) (PathBank: SMP0037256)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/a-25:0) (PathBank: SMP0037257)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/i-12:0) (PathBank: SMP0037258)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/i-13:0) (PathBank: SMP0037259)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/i-14:0) (PathBank: SMP0037260)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/i-15:0) (PathBank: SMP0037261)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/i-16:0) (PathBank: SMP0037262)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/i-17:0) (PathBank: SMP0037263)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/i-18:0) (PathBank: SMP0037264)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/i-19:0) (PathBank: SMP0037265)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/i-20:0) (PathBank: SMP0037266)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/i-21:0) (PathBank: SMP0037267)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/i-22:0) (PathBank: SMP0037268)
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/i-24:0) (PathBank: SMP0037269)

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	6.72	ALOGPS
logP	8.77	ChemAxon
logS	-6.1	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	29	ChemAxon
Refractivity	146.36 m³·mol⁻¹	ChemAxon
Polarizability	65.73 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]+	236.646	31661259
DarkChem	[M-H]-	230.108	31661259
DeepCCS	[M+H]+	225.602	30932474
DeepCCS	[M-H]-	223.244	30932474
DeepCCS	[M-2H]-	256.742	30932474
DeepCCS	[M+Na]+	231.967	30932474
AllCCS	[M+H]+	244.5	32859911
AllCCS	[M+H-H2O]+	243.4	32859911
AllCCS	[M+NH4]+	245.4	32859911
AllCCS	[M+Na]+	245.7	32859911
AllCCS	[M-H]-	232.6	32859911
AllCCS	[M+Na-2H]-	236.2	32859911
AllCCS	[M+HCOO]-	240.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PA(8:0/17:0)	[H][C@@](COC(=O)CCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCC	3852.8	Standard polar	33892256
PA(8:0/17:0)	[H][C@@](COC(=O)CCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCC	3462.6	Standard non polar	33892256
PA(8:0/17:0)	[H][C@@](COC(=O)CCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCC	3891.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PA(8:0/17:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O[Si](C)(C)C	3797.7	Semi standard non polar	33892256
PA(8:0/17:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O[Si](C)(C)C	3495.1	Standard non polar	33892256
PA(8:0/17:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O[Si](C)(C)C	4893.2	Standard polar	33892256
PA(8:0/17:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3801.5	Semi standard non polar	33892256
PA(8:0/17:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3523.2	Standard non polar	33892256
PA(8:0/17:0),2TMS,isomer #1	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4240.9	Standard polar	33892256
PA(8:0/17:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4042.7	Semi standard non polar	33892256
PA(8:0/17:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C	3641.0	Standard non polar	33892256
PA(8:0/17:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(O)O[Si](C)(C)C(C)(C)C	4928.6	Standard polar	33892256
PA(8:0/17:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCC(=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	4324.8	Semi standard non polar	33892256
PA(8:0/17:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCC(=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	3759.3	Standard non polar	33892256
PA(8:0/17:0),2TBDMS,isomer #1	CCCCCCCCCCCCCCCCC(=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	4348.3	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(8:0/17:0) 10V, Positive-QTOF	splash10-0udi-1590340000-1a4bd8cbe3da6218f96a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/17:0) 20V, Positive-QTOF	splash10-0f92-5591210000-75440c1027d0a7e556d8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/17:0) 40V, Positive-QTOF	splash10-0ug3-7391200000-82b611fccd2041631e1f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/17:0) 10V, Negative-QTOF	splash10-004m-4960030000-87213c543765ec1ec709	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/17:0) 20V, Negative-QTOF	splash10-004i-9410000000-a2dd311f071e51080d8c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/17:0) 40V, Negative-QTOF	splash10-004i-9000000000-70eb4beb094aec6045df	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/17:0) 10V, Positive-QTOF	splash10-00di-0000090000-a68662f9140d8e91a028	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/17:0) 20V, Positive-QTOF	splash10-00i0-0000990000-73c83f7b6e606493440b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/17:0) 40V, Positive-QTOF	splash10-0fmi-0006940000-45294b4db41fda5c86a1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/17:0) 10V, Negative-QTOF	splash10-0002-0000090000-8a4bacc720adad0c098f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/17:0) 20V, Negative-QTOF	splash10-05r5-0490440000-2523dc5617e8daae10dc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/17:0) 40V, Negative-QTOF	splash10-00kf-1970210000-ffd19ede74f2c8847e19	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/17:0) 10V, Positive-QTOF	splash10-0f89-0000090000-3646ae5762b62202a79a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/17:0) 20V, Positive-QTOF	splash10-0udi-0000590000-12ae62584c025668db80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/17:0) 40V, Positive-QTOF	splash10-0zgi-0030910000-1361d53b64d249608731	2021-09-22	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(8:0/17:0/20:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/21:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/13:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/19:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/17:0/10:0)		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

131822224

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.

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Showing metabocard for PA(8:0/17:0) (HMDB0115488)

MOL for HMDB0115488 (PA(8:0/17:0))

3D MOL for HMDB0115488 (PA(8:0/17:0))

3D SDF for HMDB0115488 (PA(8:0/17:0))

3D-SDF for HMDB0115488 (PA(8:0/17:0))

PDB for HMDB0115488 (PA(8:0/17:0))

3D PDB for HMDB0115488 (PA(8:0/17:0))

SMILES for HMDB0115488 (PA(8:0/17:0))

INCHI for HMDB0115488 (PA(8:0/17:0))

Structure for HMDB0115488 (PA(8:0/17:0))

3D Structure for HMDB0115488 (PA(8:0/17:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra

Enzymes