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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 02:39:57 UTC

Update Date

2022-11-30 19:25:54 UTC

HMDB ID

HMDB0114771

Secondary Accession Numbers

None

Metabolite Identification

Common Name

PA(8:0/8:0)

Description

PA(8:0/8:0) 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(16:0/16:0), in particular, consists of one chain of palmitic acid at the C-1 position and one chain of palmitic 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(8:0/8:0)
  Mrv1652309161705492D          

 29 28  0  0  1  0            999 V2000
   -0.1691    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8792    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.6480    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5844    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2985    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -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
   -3.4659   -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
   -5.6083   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -0.3561    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
M  END

HMDB0114771
     RDKit          3D
PA(8:0/8:0)
 65 64  0  0  0  0  0  0  0  0999 V2000
    6.0688    4.4902   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239    3.0896   -1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238    2.0762   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    2.1158   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    1.1240   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421   -0.2614   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976   -1.2446    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -1.1911    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -0.2660    0.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -2.1795   -0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -2.2439   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -2.3600    0.6580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1014   -3.3785    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -4.6380    1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301   -5.8628    1.9923 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5208   -5.9827    3.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193   -5.5214    2.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -7.3016    1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981   -2.4636    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -1.4337    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -0.3622    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020   -1.6516    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -1.2401   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    0.2000   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166    1.0696   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    2.5314   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504    3.4122    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    4.8595    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400    5.1772   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    4.9009   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    4.4530   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    2.8334   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6075    3.0295   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    2.2257    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527    1.0827   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    1.8866   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    3.1258   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    1.3757    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    1.1894   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.5645   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -0.3924   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -1.0328    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -2.2965    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -1.3748   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -3.1526   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465   -1.3623    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -3.2013    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -3.2823    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -5.4675    3.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -7.5997    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060   -2.7343    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387   -1.1029    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -1.8688   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8216   -1.3778   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    0.4267   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035    0.3692   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445    0.8548    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019    0.9094   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425    2.7551   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    2.6781   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372    3.2641    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    3.1944    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    5.0312    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853    5.1655   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7340    5.4961    1.0544 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  2  0
  8 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  2  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  1
 13 47  1  0
 13 48  1  0
 17 49  1  0
 18 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
M  END

PA(8:0/8:0)
  Mrv1652309161705492D          

 29 28  0  0  1  0            999 V2000
   -0.1691    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8792    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.6480    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7279    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4420    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1561    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8702    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5844    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2985    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377   -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
   -3.4659   -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
   -5.6083   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -0.3561    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
M  END
> <DATABASE_ID>
HMDB0114771

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H37O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/t17-/m1/s1

> <INCHI_KEY>
XYSBQYUENLDGMI-QGZVFWFLSA-N

> <FORMULA>
C19H37O8P

> <MOLECULAR_WEIGHT>
424.471

> <EXACT_MASS>
424.222605149

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.5990807425399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
4.766429110666664

> <ALOGPS_LOGS>
-4.26

> <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>
-6.744159310865084

> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999

> <JCHEM_REFRACTIVITY>
104.95579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0114771
     RDKit          3D
PA(8:0/8:0)
 65 64  0  0  0  0  0  0  0  0999 V2000
    6.0688    4.4902   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239    3.0896   -1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238    2.0762   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    2.1158   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    1.1240   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421   -0.2614   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976   -1.2446    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -1.1911    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -0.2660    0.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -2.1795   -0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -2.2439   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -2.3600    0.6580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1014   -3.3785    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -4.6380    1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301   -5.8628    1.9923 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5208   -5.9827    3.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193   -5.5214    2.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -7.3016    1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981   -2.4636    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -1.4337    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -0.3622    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020   -1.6516    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -1.2401   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    0.2000   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166    1.0696   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    2.5314   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504    3.4122    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    4.8595    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400    5.1772   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    4.9009   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    4.4530   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    2.8334   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6075    3.0295   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    2.2257    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527    1.0827   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    1.8866   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    3.1258   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    1.3757    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    1.1894   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.5645   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -0.3924   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -1.0328    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -2.2965    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -1.3748   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -3.1526   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465   -1.3623    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -3.2013    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -3.2823    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -5.4675    3.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -7.5997    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060   -2.7343    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387   -1.1029    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -1.8688   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8216   -1.3778   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    0.4267   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035    0.3692   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445    0.8548    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019    0.9094   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425    2.7551   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    2.6781   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372    3.2641    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    3.1944    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    5.0312    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853    5.1655   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7340    5.4961    1.0544 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  2  0
  8 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  2  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  1
 13 47  1  0
 13 48  1  0
 17 49  1  0
 18 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
M  END

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PA(8:0/8:0)                                       
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
HETATM    1  C   UNK     0      -0.316   0.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.641   1.436   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.967   0.673   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0       0.451  -0.652   0.000  0.00  0.00           H+0
HETATM    5  O   UNK     0      -1.082  -0.652   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.010   1.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.336   0.673   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.618   0.641   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       4.222   1.210   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       3.547   0.039   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.222   2.606   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
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                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   56    0
END

COMPND    HMDB0114771
HETATM    1  C1  UNL     1       6.069   4.490  -1.512  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.524   3.090  -1.862  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.824   2.076  -0.973  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.341   2.116  -1.127  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.668   1.124  -0.207  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.142  -0.261  -0.540  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.498  -1.245   0.403  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.030  -1.191   0.252  1.00  0.00           C  
HETATM    9  O1  UNL     1       1.354  -0.266   0.757  1.00  0.00           O  
HETATM   10  O2  UNL     1       1.398  -2.179  -0.455  1.00  0.00           O  
HETATM   11  C9  UNL     1       0.024  -2.244  -0.660  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.720  -2.360   0.658  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.101  -3.379   1.555  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.338  -4.638   1.037  1.00  0.00           O  
HETATM   15  P1  UNL     1       0.330  -5.863   1.992  1.00  0.00           P  
HETATM   16  O4  UNL     1      -0.521  -5.983   3.236  1.00  0.00           O  
HETATM   17  O5  UNL     1       1.919  -5.521   2.419  1.00  0.00           O  
HETATM   18  O6  UNL     1       0.232  -7.302   1.070  1.00  0.00           O  
HETATM   19  O7  UNL     1      -2.098  -2.464   0.482  1.00  0.00           O  
HETATM   20  C12 UNL     1      -2.937  -1.434   0.865  1.00  0.00           C  
HETATM   21  O8  UNL     1      -2.532  -0.362   1.380  1.00  0.00           O  
HETATM   22  C13 UNL     1      -4.402  -1.652   0.633  1.00  0.00           C  
HETATM   23  C14 UNL     1      -4.727  -1.240  -0.760  1.00  0.00           C  
HETATM   24  C15 UNL     1      -4.405   0.200  -0.998  1.00  0.00           C  
HETATM   25  C16 UNL     1      -5.217   1.070  -0.067  1.00  0.00           C  
HETATM   26  C17 UNL     1      -4.856   2.531  -0.367  1.00  0.00           C  
HETATM   27  C18 UNL     1      -5.650   3.412   0.552  1.00  0.00           C  
HETATM   28  C19 UNL     1      -5.306   4.860   0.256  1.00  0.00           C  
HETATM   29  H1  UNL     1       6.940   5.177  -1.479  1.00  0.00           H  
HETATM   30  H2  UNL     1       5.308   4.901  -2.179  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.654   4.453  -0.482  1.00  0.00           H  
HETATM   32  H4  UNL     1       6.396   2.833  -2.916  1.00  0.00           H  
HETATM   33  H5  UNL     1       7.607   3.030  -1.613  1.00  0.00           H  
HETATM   34  H6  UNL     1       6.125   2.226   0.069  1.00  0.00           H  
HETATM   35  H7  UNL     1       6.253   1.083  -1.294  1.00  0.00           H  
HETATM   36  H8  UNL     1       4.001   1.887  -2.162  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.961   3.126  -0.846  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.795   1.376   0.855  1.00  0.00           H  
HETATM   39  H11 UNL     1       2.571   1.189  -0.460  1.00  0.00           H  
HETATM   40  H12 UNL     1       3.830  -0.564  -1.579  1.00  0.00           H  
HETATM   41  H13 UNL     1       5.244  -0.392  -0.487  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.782  -1.033   1.463  1.00  0.00           H  
HETATM   43  H15 UNL     1       3.821  -2.297   0.145  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.370  -1.375  -1.234  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.195  -3.153  -1.296  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.547  -1.362   1.162  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.988  -3.201   1.588  1.00  0.00           H  
HETATM   48  H20 UNL     1      -0.447  -3.282   2.616  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.978  -5.468   3.396  1.00  0.00           H  
HETATM   50  H22 UNL     1       1.146  -7.600   0.869  1.00  0.00           H  
HETATM   51  H23 UNL     1      -4.606  -2.734   0.815  1.00  0.00           H  
HETATM   52  H24 UNL     1      -4.939  -1.103   1.410  1.00  0.00           H  
HETATM   53  H25 UNL     1      -4.173  -1.869  -1.518  1.00  0.00           H  
HETATM   54  H26 UNL     1      -5.822  -1.378  -0.941  1.00  0.00           H  
HETATM   55  H27 UNL     1      -4.622   0.427  -2.067  1.00  0.00           H  
HETATM   56  H28 UNL     1      -3.303   0.369  -0.838  1.00  0.00           H  
HETATM   57  H29 UNL     1      -4.944   0.855   0.979  1.00  0.00           H  
HETATM   58  H30 UNL     1      -6.302   0.909  -0.218  1.00  0.00           H  
HETATM   59  H31 UNL     1      -5.143   2.755  -1.430  1.00  0.00           H  
HETATM   60  H32 UNL     1      -3.778   2.678  -0.228  1.00  0.00           H  
HETATM   61  H33 UNL     1      -6.737   3.264   0.418  1.00  0.00           H  
HETATM   62  H34 UNL     1      -5.385   3.194   1.604  1.00  0.00           H  
HETATM   63  H35 UNL     1      -4.210   5.031   0.259  1.00  0.00           H  
HETATM   64  H36 UNL     1      -5.685   5.165  -0.749  1.00  0.00           H  
HETATM   65  H37 UNL     1      -5.734   5.496   1.054  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7   40   41
CONECT    7    8   42   43
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   44   45
CONECT   12   13   19   46
CONECT   13   14   47   48
CONECT   14   15
CONECT   15   16   16   17   18
CONECT   17   49
CONECT   18   50
CONECT   19   20
CONECT   20   21   21   22
CONECT   22   23   51   52
CONECT   23   24   53   54
CONECT   24   25   55   56
CONECT   25   26   57   58
CONECT   26   27   59   60
CONECT   27   28   61   62
CONECT   28   63   64   65
END

HMDB0114771
     RDKit          3D
PA(8:0/8:0)
 65 64  0  0  0  0  0  0  0  0999 V2000
    6.0688    4.4902   -1.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239    3.0896   -1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8238    2.0762   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409    2.1158   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6679    1.1240   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1421   -0.2614   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976   -1.2446    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -1.1911    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -0.2660    0.7572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -2.1795   -0.4548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -2.2439   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7198   -2.3600    0.6580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1014   -3.3785    1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -4.6380    1.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3301   -5.8628    1.9923 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5208   -5.9827    3.2365 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193   -5.5214    2.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -7.3016    1.0698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0981   -2.4636    0.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -1.4337    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5319   -0.3622    1.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020   -1.6516    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -1.2401   -0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4054    0.2000   -0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2166    1.0696   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556    2.5314   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504    3.4122    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3057    4.8595    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9400    5.1772   -1.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080    4.9009   -2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536    4.4530   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    2.8334   -2.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6075    3.0295   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    2.2257    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527    1.0827   -1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0009    1.8866   -2.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611    3.1258   -0.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    1.3757    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    1.1894   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.5645   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -0.3924   -0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -1.0328    1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -2.2965    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704   -1.3748   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -3.1526   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465   -1.3623    1.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9882   -3.2013    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4467   -3.2823    2.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -5.4675    3.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464   -7.5997    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6060   -2.7343    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9387   -1.1029    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -1.8688   -1.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8216   -1.3778   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6218    0.4267   -2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035    0.3692   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445    0.8548    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3019    0.9094   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425    2.7551   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7783    2.6781   -0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7372    3.2641    0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3848    3.1944    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2102    5.0312    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853    5.1655   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7340    5.4961    1.0544 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  2  0
  8 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  2  0
 15 17  1  0
 15 18  1  0
 12 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  1
 13 47  1  0
 13 48  1  0
 17 49  1  0
 18 50  1  0
 22 51  1  0
 22 52  1  0
 23 53  1  0
 23 54  1  0
 24 55  1  0
 24 56  1  0
 25 57  1  0
 25 58  1  0
 26 59  1  0
 26 60  1  0
 27 61  1  0
 27 62  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R)-2,3-Bis(octanoyloxy)propyl hydrogen phosphate	ChEBI
1,2-Dicapryloyl-sn-glycero-3-phosphate	ChEBI
1,2-Dioctanoyl-sn-glycero-3-phosphatidic acid	ChEBI
Dioctanoylphosphatidic acid	ChEBI
PA(16:0)	ChEBI
(2R)-2,3-Bis(octanoyloxy)propyl hydrogen phosphoric acid	Generator
1,2-Dicapryloyl-sn-glycero-3-phosphoric acid	Generator
1,2-Dioctanoyl-sn-glycero-3-phosphatidate	Generator
Dioctanoylphosphatidate	Generator
1-capryloyl-2-capryloyl-sn-glycero-3-phosphate	SMPDB, HMDB
1-capryloyl-2-capryloyl-sn-phosphatidic acid	SMPDB, HMDB
PA(16:0)	SMPDB, ChEBI
Phosphatidic acid(8:0/8:0)	SMPDB, HMDB
Phosphatidic acid(16:0)	SMPDB, HMDB
Phosphatidate(8:0/8:0)	SMPDB, HMDB
Phosphatidate(16:0)	SMPDB, HMDB
PA(8:0/8:0)	SMPDB
DiC8pa	MeSH, HMDB

Chemical Formula

C₁₉H₃₇O₈P

Average Molecular Weight

424.471

Monoisotopic Molecular Weight

424.222605149

IUPAC Name

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

Traditional Name

(2R)-2,3-bis(octanoyloxy)propoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C19H37O8P/c1-3-5-7-9-11-13-18(20)25-15-17(16-26-28(22,23)24)27-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H2,22,23,24)/t17-/m1/s1

InChI Key

XYSBQYUENLDGMI-QGZVFWFLSA-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

octanoate ester (CHEBI:79075 )
1,2-diacyl-sn-glycerol 3-phosphate (CHEBI:79075 )
Diacylglycerophosphates (LMGP10010021 )

Ontology

Physiological effect

Not Available

Disposition

Not Available

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/8:0) (PathBank: SMP0016176)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/22:0) (PathBank: SMP0026642)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/15:0) (PathBank: SMP0026660)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/16:0) (PathBank: SMP0026744)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/12:0) (PathBank: SMP0026800)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/14:0) (PathBank: SMP0026817)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/10:0) (PathBank: SMP0026837)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/17:0) (PathBank: SMP0026856)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/21:0) (PathBank: SMP0026886)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/19:0) (PathBank: SMP0026901)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/18:0) (PathBank: SMP0026903)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/13:0) (PathBank: SMP0026914)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/20:0) (PathBank: SMP0026939)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/a-13:0) (PathBank: SMP0037355)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/a-15:0) (PathBank: SMP0037356)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/a-17:0) (PathBank: SMP0037357)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/a-21:0) (PathBank: SMP0037358)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/a-25:0) (PathBank: SMP0037359)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-12:0) (PathBank: SMP0037360)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-13:0) (PathBank: SMP0037361)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-14:0) (PathBank: SMP0037362)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-15:0) (PathBank: SMP0037363)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-16:0) (PathBank: SMP0037364)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-17:0) (PathBank: SMP0037365)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-18:0) (PathBank: SMP0037366)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-19:0) (PathBank: SMP0037367)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-20:0) (PathBank: SMP0037368)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-21:0) (PathBank: SMP0037369)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-22:0) (PathBank: SMP0037370)
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/i-24:0) (PathBank: SMP0037371)

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	3.37	ALOGPS
logP	4.77	ChemAxon
logS	-4.3	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	20	ChemAxon
Refractivity	104.96 m³·mol⁻¹	ChemAxon
Polarizability	46.6 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	205.262	31661259
DarkChem	[M-H]-	198.725	31661259
DeepCCS	[M+H]+	192.339	30932474
DeepCCS	[M-H]-	189.724	30932474
DeepCCS	[M-2H]-	224.577	30932474
DeepCCS	[M+Na]+	199.75	30932474
AllCCS	[M+H]+	207.0	32859911
AllCCS	[M+H-H2O]+	205.2	32859911
AllCCS	[M+NH4]+	208.6	32859911
AllCCS	[M+Na]+	209.1	32859911
AllCCS	[M-H]-	198.0	32859911
AllCCS	[M+Na-2H]-	199.6	32859911
AllCCS	[M+HCOO]-	201.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PA(8:0/8:0)	[H][C@@](COC(=O)CCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC	3584.1	Standard polar	33892256
PA(8:0/8:0)	[H][C@@](COC(=O)CCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC	2579.7	Standard non polar	33892256
PA(8:0/8:0)	[H][C@@](COC(=O)CCCCCCC)(COP(O)(O)=O)OC(=O)CCCCCCC	2960.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PA(8:0/8:0),1TMS,isomer #1	CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCC	2899.5	Semi standard non polar	33892256
PA(8:0/8:0),1TMS,isomer #1	CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCC	2687.6	Standard non polar	33892256
PA(8:0/8:0),1TMS,isomer #1	CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C)OC(=O)CCCCCCC	3958.2	Standard polar	33892256
PA(8:0/8:0),2TMS,isomer #1	CCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCC	2946.1	Semi standard non polar	33892256
PA(8:0/8:0),2TMS,isomer #1	CCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCC	2749.1	Standard non polar	33892256
PA(8:0/8:0),2TMS,isomer #1	CCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCC	3403.4	Standard polar	33892256
PA(8:0/8:0),1TBDMS,isomer #1	CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC	3150.7	Semi standard non polar	33892256
PA(8:0/8:0),1TBDMS,isomer #1	CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC	2863.5	Standard non polar	33892256
PA(8:0/8:0),1TBDMS,isomer #1	CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC	4019.1	Standard polar	33892256
PA(8:0/8:0),2TBDMS,isomer #1	CCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC	3450.6	Semi standard non polar	33892256
PA(8:0/8:0),2TBDMS,isomer #1	CCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC	3016.5	Standard non polar	33892256
PA(8:0/8:0),2TBDMS,isomer #1	CCCCCCCC(=O)OC[C@H](COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCC	3557.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PA(8:0/8:0) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 10V, Positive-QTOF	splash10-004i-2982600000-8363a82a0fcf968daefb	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 20V, Positive-QTOF	splash10-003b-6952000000-04275a2d089ef16b6a0c	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 40V, Positive-QTOF	splash10-0f9l-7941000000-7897b3d3861f3263467f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 10V, Negative-QTOF	splash10-004i-4940300000-51d28b235cf2acb9b0fd	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 20V, Negative-QTOF	splash10-004i-9400000000-0cea4b834e9e6527db16	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 40V, Negative-QTOF	splash10-004i-9000000000-ae2d1a392d4c601b89cb	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 10V, Positive-QTOF	splash10-0002-0000900000-83861f4bdc4573966bb8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 20V, Positive-QTOF	splash10-0002-0009900000-70ff72750740766f2ff8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 40V, Positive-QTOF	splash10-0f6t-0009400000-c5af336c881f6f839538	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 10V, Positive-QTOF	splash10-0a6r-0000900000-8a1ad3af29b2312f7e8e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 20V, Positive-QTOF	splash10-004i-0005900000-f6b7fe6dc78dbc38af25	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 40V, Positive-QTOF	splash10-0059-0069300000-6f5b25f4f7f707867c84	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 10V, Negative-QTOF	splash10-00di-0000900000-b67b347553223a7556c8	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 20V, Negative-QTOF	splash10-00fu-1770900000-e9fc6fbc349046b80854	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PA(8:0/8:0) 40V, Negative-QTOF	splash10-0006-1920100000-bd84110b6ee6a0b98554	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(8:0/8:0/8:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/22:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/15:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/16:0)		Not Available
De Novo Triacylglycerol Biosynthesis TG(8:0/8:0/12:0)		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

128167

PDB ID

Not Available

ChEBI ID

79075

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

Moritz A, De Graan PN, Gispen WH, Wirtz KW: Phosphatidic acid is a specific activator of phosphatidylinositol-4-phosphate kinase. J Biol Chem. 1992 Apr 15;267(11):7207-10. [PubMed:1313792 ]
Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Moolenaar WH, Kruijer W, Tilly BC, Verlaan I, Bierman AJ, de Laat SW: Growth factor-like action of phosphatidic acid. Nature. 1986 Sep 11-17;323(6084):171-3. [PubMed:3748188 ]
Yang CY, Frohman MA: Mitochondria: signaling with phosphatidic acid. Int J Biochem Cell Biol. 2012 Aug;44(8):1346-50. doi: 10.1016/j.biocel.2012.05.006. Epub 2012 May 15. [PubMed:22609101 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

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(8:0/8:0) (HMDB0114771)

MOL for HMDB0114771 (PA(8:0/8:0))

3D MOL for HMDB0114771 (PA(8:0/8:0))

3D SDF for HMDB0114771 (PA(8:0/8:0))

3D-SDF for HMDB0114771 (PA(8:0/8:0))

PDB for HMDB0114771 (PA(8:0/8:0))

3D PDB for HMDB0114771 (PA(8:0/8:0))

SMILES for HMDB0114771 (PA(8:0/8:0))

INCHI for HMDB0114771 (PA(8:0/8:0))

Structure for HMDB0114771 (PA(8:0/8:0))

3D Structure for HMDB0114771 (PA(8:0/8:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes