Hmdb loader

Showing metabocard for PA(a-25:0/i-24:0) (HMDB0115774)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (61) Show 61 proteinsXML
enzymes (61) Show 61 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-09-09 05:49:11 UTC
Update Date2022-11-30 19:26:20 UTC
HMDB IDHMDB0115774
Secondary Accession NumbersNone
Metabolite Identification
Common NamePA(a-25:0/i-24:0)
DescriptionPA(a-25:0/i-24:0) is a phosphatidic acid. It is a glycerophospholipid in which a phosphate moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidic acids can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PA(a-25:0/i-24:0), in particular, consists of one chain of anteisopentacosanoic acid at the C-1 position and one chain of isotetracosanoic acid at the C-2 position. Phosphatidic acids are quite rare but are extremely important as intermediates in the biosynthesis of triacylglycerols and phospholipids.
Structure
Data?1563873634
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0115774 (PA(a-25:0/i-24:0))

PA(a-25:0/i-24:0)
  Mrv1652309161705402D          

 62 61  0  0  1  0            999 V2000
   -0.1691    0.3607    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8792    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5896    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2414   -0.3494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514    0.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097    0.3436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    0.6480    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620    1.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    1.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0137    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4419    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8701    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5843    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2984    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0125    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7266    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4407    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1549    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.5831    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.4395    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.8678    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5819    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.0101    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -18.7242    0.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0376   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1800   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8941   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6082   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0364   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4646   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1788   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8929   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6070   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3212   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7494   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4635   -0.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1776   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.0341   -0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0341    0.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  6  1  1  0  0  0  0
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  9  7  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  0  0  0  0
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 31 32  1  0  0  0  0
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 38  5  1  0  0  0  0
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 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
M  END
Download

3D MOL for HMDB0115774 (PA(a-25:0/i-24:0))

HMDB0115774
     RDKit          3D
PA(a-25:0/i-24:0)
164163  0  0  0  0  0  0  0  0999 V2000
   20.9744   -2.2661    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9139   -1.1777    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0018   -1.0844    2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8794   -0.7494    3.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9437   -0.0689    2.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8503   -0.0109    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2183    0.1670    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9141    0.3419   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3834    0.5069   -2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2337    0.7483   -3.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2783   -0.3955   -3.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920   -0.1470   -4.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1461   -1.3252   -3.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9308   -1.1242   -4.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611    0.0257   -4.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2871    0.1892   -3.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765    0.1785   -2.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4229    0.4542   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8524    1.7451   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7733    2.4409   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050    1.9037   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104    0.6335   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    0.2341   -1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -0.0254   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -0.3546   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -0.3421   -1.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -0.6608    0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -0.9672    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    0.2536    0.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5528    1.4537    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    2.6616    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    3.9032    1.0710 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2582    3.3729    1.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682    5.3061    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    4.2439    2.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.1840    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378    0.1577   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    0.1872   -1.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    0.0980    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888   -1.2773    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888   -1.1876    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -0.5868    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1097   -0.5339    2.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1178    0.2799    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4161    0.3730    2.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0601   -0.9245    3.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5235   -1.7210    1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5842   -0.9291    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0488   -1.7494    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1048   -1.0548   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.9657   -1.9321    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1088   -1.8567    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4089   -1.2858    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4699    0.1484    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9082    0.6142    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8358    0.4203    1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2110    0.9288    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9972    0.3558    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4894    0.4930   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4258    0.9205    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4319   -3.1426    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5187   -2.5444    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6975   -1.8644    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3898   -0.2008    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4513   -1.5349    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5228   -2.0807    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5071   -1.6264    3.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2133   -0.4991    4.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4927    0.1225    3.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4712    0.9693    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032    0.0324    3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1889   -0.9471    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1560    0.8359    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8037    1.0758   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6405   -0.7547   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3267   -0.5694   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4486    1.2536   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8947   -0.4457   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1257    1.3300   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6322    0.8369   -4.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7428    1.7188   -2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9709   -0.6502   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8131   -1.2911   -3.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5434   -0.1359   -5.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6277    0.8330   -3.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7147   -2.1762   -4.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0670   -1.7554   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3047   -1.0458   -5.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3655   -2.0956   -4.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2729    0.0880   -5.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5942    1.0171   -4.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797   -0.6062   -3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7685    1.1935   -3.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0115774 (PA(a-25:0/i-24:0))

PA(a-25:0/i-24:0)
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M  END
> <DATABASE_ID>
HMDB0115774

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C52H103O8P/c1-5-49(4)43-39-35-31-27-23-19-15-11-7-9-12-16-20-24-28-32-36-40-44-51(53)58-46-50(47-59-61(55,56)57)60-52(54)45-41-37-33-29-25-21-17-13-8-6-10-14-18-22-26-30-34-38-42-48(2)3/h48-50H,5-47H2,1-4H3,(H2,55,56,57)/t49?,50-/m1/s1

> <INCHI_KEY>
HUZYNWIFGXRQRE-RXFWMZJNSA-N

> <FORMULA>
C52H103O8P

> <MOLECULAR_WEIGHT>
887.362

> <EXACT_MASS>
886.739057275

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
116.29143515345791

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(22-methyltetracosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxy]phosphonic acid

> <ALOGPS_LOGP>
10.25

> <JCHEM_LOGP>
19.12209591833333

> <ALOGPS_LOGS>
-7.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.343234649149876

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3174060830586427

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159310865148

> <JCHEM_POLAR_SURFACE_AREA>
119.35999999999999

> <JCHEM_REFRACTIVITY>
256.684

> <JCHEM_ROTATABLE_BOND_COUNT>
51

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(22-methyltetracosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0115774 (PA(a-25:0/i-24:0))

HMDB0115774
     RDKit          3D
PA(a-25:0/i-24:0)
164163  0  0  0  0  0  0  0  0999 V2000
   20.9744   -2.2661    1.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9139   -1.1777    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0018   -1.0844    2.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8794   -0.7494    3.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9437   -0.0689    2.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8503   -0.0109    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2183    0.1670    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9141    0.3419   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3834    0.5069   -2.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2337    0.7483   -3.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2783   -0.3955   -3.1412 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920   -0.1470   -4.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1461   -1.3252   -3.9862 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9308   -1.1242   -4.8135 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611    0.0257   -4.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2871    0.1892   -3.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0765    0.1785   -2.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4229    0.4542   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8524    1.7451   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7733    2.4409   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4050    1.9037   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2104    0.6335   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285    0.2341   -1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952   -0.0254   -0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7269   -0.3546   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1587   -0.3421   -1.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -0.6608    0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6698   -0.9672    0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    0.2536    0.1325 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5528    1.4537    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    2.6616    0.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    3.9032    1.0710 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2582    3.3729    1.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682    5.3061    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    4.2439    2.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676    0.1840    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378    0.1577   -0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    0.1872   -1.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    0.0980    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4888   -1.2773    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8888   -1.1876    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -0.5868    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1097   -0.5339    2.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1178    0.2799    2.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4161    0.3730    2.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0601   -0.9245    3.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5235   -1.7210    1.9828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5842   -0.9291    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0488   -1.7494    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1048   -1.0548   -0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3515   -0.7127    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9657   -1.9321    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1088   -1.8567    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4089   -1.2858    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4699    0.1484    0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9082    0.6142    0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8358    0.4203    1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2110    0.9288    1.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.9972    0.3558    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.4894    0.4930   -1.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
  -23.4258    0.9205    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4319   -3.1426    1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.5187   -2.5444    0.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.6975   -1.8644    2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.3898   -0.2008    1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4513   -1.5349    0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5228   -2.0807    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5071   -1.6264    3.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2133   -0.4991    4.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4927    0.1225    3.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4712    0.9693    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5032    0.0324    3.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1889   -0.9471    1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1560    0.8359    1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8037    1.0758   -0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6405   -0.7547   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3267   -0.5694   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4486    1.2536   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8947   -0.4457   -2.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1257    1.3300   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6322    0.8369   -4.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7428    1.7188   -2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9709   -0.6502   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8131   -1.2911   -3.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5434   -0.1359   -5.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6277    0.8330   -3.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7147   -2.1762   -4.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0670   -1.7554   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3047   -1.0458   -5.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3655   -2.0956   -4.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2729    0.0880   -5.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5942    1.0171   -4.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797   -0.6062   -3.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7685    1.1935   -3.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4242   -0.9171   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0516    0.7190   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915   -0.4368   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2889    0.3050   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7530    2.4966   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    1.8140    0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    3.4656   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8977    1.8953   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4543    0.8114   -3.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
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 61164  1  0
M  END
Download

PDB for HMDB0115774 (PA(a-25:0/i-24:0))

HEADER    PROTEIN                                 16-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PA(a-25:0/i-24:0)                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-SEP-17         0                                  
HETATM    1  C   UNK     0      -0.316   0.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.641   1.436   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -2.967   0.673   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0       0.451  -0.652   0.000  0.00  0.00           H+0
HETATM    5  O   UNK     0      -1.082  -0.652   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.010   1.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.336   0.673   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       5.618   0.641   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0       4.222   1.210   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0       3.547   0.039   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.222   2.605   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.293   1.436   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.293   2.876   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.626   0.665   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.959   1.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.292   0.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.625   1.436   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.958   0.665   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.291   1.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.624   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.957   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.290   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.623   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -18.956   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -20.289   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -21.622   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -22.955   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -24.288   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -25.621   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -26.954   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -28.287   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -29.620   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -30.953   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -32.286   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -33.619   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -33.619  -0.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -34.952   0.667   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.471  -1.436   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.471  -2.876   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.804  -0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.137  -1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.470  -0.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.803  -1.436   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.136  -0.665   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.469  -1.436   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.802  -0.665   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -13.135  -1.436   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.468  -0.665   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -15.801  -1.436   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -17.134  -0.665   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.467  -1.436   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -19.800  -0.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -21.133  -1.436   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -22.466  -0.665   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -23.799  -1.436   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -25.132  -0.665   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -26.465  -1.436   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -27.798  -0.665   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -29.131  -1.436   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -30.464  -0.665   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -31.797  -1.436   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -31.797   0.104   0.000  0.00  0.00           C+0
CONECT    1    2    5    4    6                                             
CONECT    2    1    3                                                       
CONECT    3    2   12                                                       
CONECT    4    1                                                            
CONECT    5    1   38                                                       
CONECT    6    1    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9                                                            
CONECT    9    8   10   11    7                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    3   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36                                                            
CONECT   38    5   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END
Download

3D PDB for HMDB0115774 (PA(a-25:0/i-24:0))

COMPND    HMDB0115774
HETATM    1  C1  UNL     1      20.974  -2.266   1.556  1.00  0.00           C  
HETATM    2  C2  UNL     1      19.914  -1.178   1.262  1.00  0.00           C  
HETATM    3  C3  UNL     1      19.002  -1.084   2.439  1.00  0.00           C  
HETATM    4  C4  UNL     1      19.879  -0.749   3.681  1.00  0.00           C  
HETATM    5  C5  UNL     1      17.944  -0.069   2.428  1.00  0.00           C  
HETATM    6  C6  UNL     1      16.850  -0.011   1.461  1.00  0.00           C  
HETATM    7  C7  UNL     1      17.218   0.167   0.038  1.00  0.00           C  
HETATM    8  C8  UNL     1      15.914   0.342  -0.812  1.00  0.00           C  
HETATM    9  C9  UNL     1      16.383   0.507  -2.238  1.00  0.00           C  
HETATM   10  C10 UNL     1      15.234   0.748  -3.170  1.00  0.00           C  
HETATM   11  C11 UNL     1      14.278  -0.396  -3.141  1.00  0.00           C  
HETATM   12  C12 UNL     1      13.092  -0.147  -4.056  1.00  0.00           C  
HETATM   13  C13 UNL     1      12.146  -1.325  -3.986  1.00  0.00           C  
HETATM   14  C14 UNL     1      10.931  -1.124  -4.813  1.00  0.00           C  
HETATM   15  C15 UNL     1      10.061   0.026  -4.557  1.00  0.00           C  
HETATM   16  C16 UNL     1       9.287   0.189  -3.306  1.00  0.00           C  
HETATM   17  C17 UNL     1      10.076   0.178  -2.076  1.00  0.00           C  
HETATM   18  C18 UNL     1       9.423   0.454  -0.771  1.00  0.00           C  
HETATM   19  C19 UNL     1       8.852   1.745  -0.459  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.773   2.441  -1.123  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.405   1.904  -1.201  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.210   0.634  -1.942  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.728   0.234  -1.953  1.00  0.00           C  
HETATM   24  C24 UNL     1       4.195  -0.025  -0.601  1.00  0.00           C  
HETATM   25  C25 UNL     1       2.727  -0.355  -0.693  1.00  0.00           C  
HETATM   26  O1  UNL     1       2.159  -0.342  -1.793  1.00  0.00           O  
HETATM   27  O2  UNL     1       2.018  -0.661   0.422  1.00  0.00           O  
HETATM   28  C26 UNL     1       0.670  -0.967   0.583  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.119   0.254   0.133  1.00  0.00           C  
HETATM   30  C28 UNL     1       0.553   1.454   0.758  1.00  0.00           C  
HETATM   31  O3  UNL     1       0.019   2.662   0.270  1.00  0.00           O  
HETATM   32  P1  UNL     1       0.866   3.903   1.071  1.00  0.00           P  
HETATM   33  O4  UNL     1       2.258   3.373   1.382  1.00  0.00           O  
HETATM   34  O5  UNL     1       0.968   5.306   0.169  1.00  0.00           O  
HETATM   35  O6  UNL     1       0.024   4.244   2.490  1.00  0.00           O  
HETATM   36  O7  UNL     1      -1.468   0.184   0.348  1.00  0.00           O  
HETATM   37  C29 UNL     1      -2.538   0.158  -0.500  1.00  0.00           C  
HETATM   38  O8  UNL     1      -2.326   0.187  -1.721  1.00  0.00           O  
HETATM   39  C30 UNL     1      -3.933   0.098   0.049  1.00  0.00           C  
HETATM   40  C31 UNL     1      -4.489  -1.277   0.154  1.00  0.00           C  
HETATM   41  C32 UNL     1      -5.889  -1.188   0.788  1.00  0.00           C  
HETATM   42  C33 UNL     1      -5.784  -0.587   2.148  1.00  0.00           C  
HETATM   43  C34 UNL     1      -7.110  -0.534   2.836  1.00  0.00           C  
HETATM   44  C35 UNL     1      -8.118   0.280   2.083  1.00  0.00           C  
HETATM   45  C36 UNL     1      -9.416   0.373   2.873  1.00  0.00           C  
HETATM   46  C37 UNL     1     -10.060  -0.924   3.172  1.00  0.00           C  
HETATM   47  C38 UNL     1     -10.523  -1.721   1.983  1.00  0.00           C  
HETATM   48  C39 UNL     1     -11.584  -0.929   1.199  1.00  0.00           C  
HETATM   49  C40 UNL     1     -12.049  -1.749   0.046  1.00  0.00           C  
HETATM   50  C41 UNL     1     -13.105  -1.055  -0.781  1.00  0.00           C  
HETATM   51  C42 UNL     1     -14.352  -0.713   0.048  1.00  0.00           C  
HETATM   52  C43 UNL     1     -14.966  -1.932   0.622  1.00  0.00           C  
HETATM   53  C44 UNL     1     -16.109  -1.857   1.522  1.00  0.00           C  
HETATM   54  C45 UNL     1     -17.409  -1.286   1.169  1.00  0.00           C  
HETATM   55  C46 UNL     1     -17.470   0.148   0.850  1.00  0.00           C  
HETATM   56  C47 UNL     1     -18.908   0.614   0.529  1.00  0.00           C  
HETATM   57  C48 UNL     1     -19.836   0.420   1.662  1.00  0.00           C  
HETATM   58  C49 UNL     1     -21.211   0.929   1.405  1.00  0.00           C  
HETATM   59  C50 UNL     1     -21.997   0.356   0.298  1.00  0.00           C  
HETATM   60  C51 UNL     1     -21.489   0.493  -1.089  1.00  0.00           C  
HETATM   61  C52 UNL     1     -23.426   0.920   0.346  1.00  0.00           C  
HETATM   62  H1  UNL     1      20.432  -3.143   1.936  1.00  0.00           H  
HETATM   63  H2  UNL     1      21.519  -2.544   0.640  1.00  0.00           H  
HETATM   64  H3  UNL     1      21.697  -1.864   2.296  1.00  0.00           H  
HETATM   65  H4  UNL     1      20.390  -0.201   1.095  1.00  0.00           H  
HETATM   66  H5  UNL     1      19.451  -1.535   0.343  1.00  0.00           H  
HETATM   67  H6  UNL     1      18.523  -2.081   2.662  1.00  0.00           H  
HETATM   68  H7  UNL     1      20.507  -1.626   3.931  1.00  0.00           H  
HETATM   69  H8  UNL     1      19.213  -0.499   4.528  1.00  0.00           H  
HETATM   70  H9  UNL     1      20.493   0.122   3.449  1.00  0.00           H  
HETATM   71  H10 UNL     1      18.471   0.969   2.377  1.00  0.00           H  
HETATM   72  H11 UNL     1      17.503   0.032   3.496  1.00  0.00           H  
HETATM   73  H12 UNL     1      16.189  -0.947   1.592  1.00  0.00           H  
HETATM   74  H13 UNL     1      16.156   0.836   1.789  1.00  0.00           H  
HETATM   75  H14 UNL     1      17.804   1.076  -0.104  1.00  0.00           H  
HETATM   76  H15 UNL     1      17.641  -0.755  -0.418  1.00  0.00           H  
HETATM   77  H16 UNL     1      15.327  -0.569  -0.645  1.00  0.00           H  
HETATM   78  H17 UNL     1      15.449   1.254  -0.414  1.00  0.00           H  
HETATM   79  H18 UNL     1      16.895  -0.446  -2.527  1.00  0.00           H  
HETATM   80  H19 UNL     1      17.126   1.330  -2.291  1.00  0.00           H  
HETATM   81  H20 UNL     1      15.632   0.837  -4.210  1.00  0.00           H  
HETATM   82  H21 UNL     1      14.743   1.719  -2.870  1.00  0.00           H  
HETATM   83  H22 UNL     1      13.971  -0.650  -2.124  1.00  0.00           H  
HETATM   84  H23 UNL     1      14.813  -1.291  -3.556  1.00  0.00           H  
HETATM   85  H24 UNL     1      13.543  -0.136  -5.093  1.00  0.00           H  
HETATM   86  H25 UNL     1      12.628   0.833  -3.941  1.00  0.00           H  
HETATM   87  H26 UNL     1      12.715  -2.176  -4.556  1.00  0.00           H  
HETATM   88  H27 UNL     1      12.067  -1.755  -2.997  1.00  0.00           H  
HETATM   89  H28 UNL     1      11.305  -1.046  -5.890  1.00  0.00           H  
HETATM   90  H29 UNL     1      10.365  -2.096  -4.817  1.00  0.00           H  
HETATM   91  H30 UNL     1       9.273   0.088  -5.398  1.00  0.00           H  
HETATM   92  H31 UNL     1      10.594   1.017  -4.721  1.00  0.00           H  
HETATM   93  H32 UNL     1       8.480  -0.606  -3.219  1.00  0.00           H  
HETATM   94  H33 UNL     1       8.769   1.194  -3.411  1.00  0.00           H  
HETATM   95  H34 UNL     1      10.424  -0.917  -1.953  1.00  0.00           H  
HETATM   96  H35 UNL     1      11.052   0.719  -2.183  1.00  0.00           H  
HETATM   97  H36 UNL     1       8.791  -0.437  -0.516  1.00  0.00           H  
HETATM   98  H37 UNL     1      10.289   0.305  -0.004  1.00  0.00           H  
HETATM   99  H38 UNL     1       9.753   2.497  -0.464  1.00  0.00           H  
HETATM  100  H39 UNL     1       8.632   1.814   0.693  1.00  0.00           H  
HETATM  101  H40 UNL     1       7.698   3.466  -0.534  1.00  0.00           H  
HETATM  102  H41 UNL     1       8.037   2.890  -2.142  1.00  0.00           H  
HETATM  103  H42 UNL     1       5.898   1.895  -0.190  1.00  0.00           H  
HETATM  104  H43 UNL     1       5.777   2.679  -1.757  1.00  0.00           H  
HETATM  105  H44 UNL     1       6.454   0.811  -3.025  1.00  0.00           H  
HETATM  106  H45 UNL     1       6.790  -0.227  -1.613  1.00  0.00           H  
HETATM  107  H46 UNL     1       4.658  -0.666  -2.591  1.00  0.00           H  
HETATM  108  H47 UNL     1       4.144   1.031  -2.444  1.00  0.00           H  
HETATM  109  H48 UNL     1       4.731  -0.854  -0.079  1.00  0.00           H  
HETATM  110  H49 UNL     1       4.301   0.856   0.040  1.00  0.00           H  
HETATM  111  H50 UNL     1       0.357  -1.858  -0.025  1.00  0.00           H  
HETATM  112  H51 UNL     1       0.477  -1.226   1.639  1.00  0.00           H  
HETATM  113  H52 UNL     1       0.059   0.308  -0.971  1.00  0.00           H  
HETATM  114  H53 UNL     1       1.623   1.484   0.481  1.00  0.00           H  
HETATM  115  H54 UNL     1       0.394   1.438   1.838  1.00  0.00           H  
HETATM  116  H55 UNL     1       0.422   5.329  -0.640  1.00  0.00           H  
HETATM  117  H56 UNL     1      -0.829   3.774   2.527  1.00  0.00           H  
HETATM  118  H57 UNL     1      -4.626   0.679  -0.627  1.00  0.00           H  
HETATM  119  H58 UNL     1      -3.892   0.667   0.997  1.00  0.00           H  
HETATM  120  H59 UNL     1      -3.847  -1.996   0.700  1.00  0.00           H  
HETATM  121  H60 UNL     1      -4.681  -1.738  -0.848  1.00  0.00           H  
HETATM  122  H61 UNL     1      -6.427  -0.434   0.142  1.00  0.00           H  
HETATM  123  H62 UNL     1      -6.370  -2.171   0.768  1.00  0.00           H  
HETATM  124  H63 UNL     1      -5.446   0.495   2.104  1.00  0.00           H  
HETATM  125  H64 UNL     1      -5.060  -1.160   2.790  1.00  0.00           H  
HETATM  126  H65 UNL     1      -6.989  -0.166   3.894  1.00  0.00           H  
HETATM  127  H66 UNL     1      -7.445  -1.599   2.959  1.00  0.00           H  
HETATM  128  H67 UNL     1      -7.752   1.313   1.943  1.00  0.00           H  
HETATM  129  H68 UNL     1      -8.254  -0.164   1.089  1.00  0.00           H  
HETATM  130  H69 UNL     1     -10.096   1.094   2.374  1.00  0.00           H  
HETATM  131  H70 UNL     1      -9.129   0.839   3.844  1.00  0.00           H  
HETATM  132  H71 UNL     1      -9.381  -1.584   3.757  1.00  0.00           H  
HETATM  133  H72 UNL     1     -10.960  -0.717   3.794  1.00  0.00           H  
HETATM  134  H73 UNL     1      -9.730  -2.087   1.330  1.00  0.00           H  
HETATM  135  H74 UNL     1     -11.038  -2.632   2.409  1.00  0.00           H  
HETATM  136  H75 UNL     1     -11.108   0.016   0.905  1.00  0.00           H  
HETATM  137  H76 UNL     1     -12.365  -0.690   1.939  1.00  0.00           H  
HETATM  138  H77 UNL     1     -12.320  -2.782   0.331  1.00  0.00           H  
HETATM  139  H78 UNL     1     -11.168  -1.873  -0.648  1.00  0.00           H  
HETATM  140  H79 UNL     1     -13.442  -1.766  -1.559  1.00  0.00           H  
HETATM  141  H80 UNL     1     -12.761  -0.141  -1.251  1.00  0.00           H  
HETATM  142  H81 UNL     1     -14.203   0.136   0.721  1.00  0.00           H  
HETATM  143  H82 UNL     1     -15.059  -0.356  -0.765  1.00  0.00           H  
HETATM  144  H83 UNL     1     -15.292  -2.607  -0.255  1.00  0.00           H  
HETATM  145  H84 UNL     1     -14.192  -2.599   1.112  1.00  0.00           H  
HETATM  146  H85 UNL     1     -15.726  -1.287   2.461  1.00  0.00           H  
HETATM  147  H86 UNL     1     -16.237  -2.899   2.007  1.00  0.00           H  
HETATM  148  H87 UNL     1     -17.905  -1.893   0.328  1.00  0.00           H  
HETATM  149  H88 UNL     1     -18.113  -1.551   2.036  1.00  0.00           H  
HETATM  150  H89 UNL     1     -16.885   0.479   0.009  1.00  0.00           H  
HETATM  151  H90 UNL     1     -17.146   0.761   1.735  1.00  0.00           H  
HETATM  152  H91 UNL     1     -18.832   1.672   0.249  1.00  0.00           H  
HETATM  153  H92 UNL     1     -19.186   0.036  -0.377  1.00  0.00           H  
HETATM  154  H93 UNL     1     -19.467   0.991   2.576  1.00  0.00           H  
HETATM  155  H94 UNL     1     -19.856  -0.638   2.039  1.00  0.00           H  
HETATM  156  H95 UNL     1     -21.835   0.842   2.361  1.00  0.00           H  
HETATM  157  H96 UNL     1     -21.177   2.052   1.266  1.00  0.00           H  
HETATM  158  H97 UNL     1     -22.073  -0.765   0.490  1.00  0.00           H  
HETATM  159  H98 UNL     1     -20.839   1.362  -1.288  1.00  0.00           H  
HETATM  160  H99 UNL     1     -22.400   0.710  -1.757  1.00  0.00           H  
HETATM  161  HA0 UNL     1     -21.103  -0.469  -1.538  1.00  0.00           H  
HETATM  162  HA1 UNL     1     -23.301   2.033   0.241  1.00  0.00           H  
HETATM  163  HA2 UNL     1     -23.935   0.650   1.278  1.00  0.00           H  
HETATM  164  HA3 UNL     1     -23.914   0.552  -0.578  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4    5   67
CONECT    4   68   69   70
CONECT    5    6   71   72
CONECT    6    7   73   74
CONECT    7    8   75   76
CONECT    8    9   77   78
CONECT    9   10   79   80
CONECT   10   11   81   82
CONECT   11   12   83   84
CONECT   12   13   85   86
CONECT   13   14   87   88
CONECT   14   15   89   90
CONECT   15   16   91   92
CONECT   16   17   93   94
CONECT   17   18   95   96
CONECT   18   19   97   98
CONECT   19   20   99  100
CONECT   20   21  101  102
CONECT   21   22  103  104
CONECT   22   23  105  106
CONECT   23   24  107  108
CONECT   24   25  109  110
CONECT   25   26   26   27
CONECT   27   28
CONECT   28   29  111  112
CONECT   29   30   36  113
CONECT   30   31  114  115
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   34  116
CONECT   35  117
CONECT   36   37
CONECT   37   38   38   39
CONECT   39   40  118  119
CONECT   40   41  120  121
CONECT   41   42  122  123
CONECT   42   43  124  125
CONECT   43   44  126  127
CONECT   44   45  128  129
CONECT   45   46  130  131
CONECT   46   47  132  133
CONECT   47   48  134  135
CONECT   48   49  136  137
CONECT   49   50  138  139
CONECT   50   51  140  141
CONECT   51   52  142  143
CONECT   52   53  144  145
CONECT   53   54  146  147
CONECT   54   55  148  149
CONECT   55   56  150  151
CONECT   56   57  152  153
CONECT   57   58  154  155
CONECT   58   59  156  157
CONECT   59   60   61  158
CONECT   60  159  160  161
CONECT   61  162  163  164
END
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SMILES for HMDB0115774 (PA(a-25:0/i-24:0))

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
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INCHI for HMDB0115774 (PA(a-25:0/i-24:0))

InChI=1S/C52H103O8P/c1-5-49(4)43-39-35-31-27-23-19-15-11-7-9-12-16-20-24-28-32-36-40-44-51(53)58-46-50(47-59-61(55,56)57)60-52(54)45-41-37-33-29-25-21-17-13-8-6-10-14-18-22-26-30-34-38-42-48(2)3/h48-50H,5-47H2,1-4H3,(H2,55,56,57)/t49?,50-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Anteisopentacosanoyl-2-isotetracosanoyl-sn-glycero-3-phosphateHMDB
1-Anteisopentacosanoyl-2-isotetracosanoyl-sn-phosphatidic acidHMDB
PA(49:0)HMDB
Phosphatidic acid(a-25:0/i-24:0)HMDB
Phosphatidic acid(49:0)HMDB
Phosphatidate(A-25:0/I-24:0)HMDB
Phosphatidate(49:0)HMDB
[(2R)-3-[(22-Methyltetracosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxy]phosphonateHMDB
PA(a-25:0/i-24:0)SMPDB
Chemical FormulaC52H103O8P
Average Molecular Weight887.362
Monoisotopic Molecular Weight886.739057275
IUPAC Name[(2R)-3-[(22-methyltetracosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxy]phosphonic acid
Traditional Name(2R)-3-[(22-methyltetracosanoyl)oxy]-2-[(22-methyltricosanoyl)oxy]propoxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
InChI Identifier
InChI=1S/C52H103O8P/c1-5-49(4)43-39-35-31-27-23-19-15-11-7-9-12-16-20-24-28-32-36-40-44-51(53)58-46-50(47-59-61(55,56)57)60-52(54)45-41-37-33-29-25-21-17-13-8-6-10-14-18-22-26-30-34-38-42-48(2)3/h48-50H,5-47H2,1-4H3,(H2,55,56,57)/t49?,50-/m1/s1
InChI KeyHUZYNWIFGXRQRE-RXFWMZJNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-diacylglycerol-3-phosphates. These are glycerol-3-phosphates in which the glycerol moiety is bonded to two aliphatic chains through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphates
Direct Parent1,2-diacylglycerol-3-phosphates
Alternative Parents
Substituents
  • 1,2-diacylglycerol-3-phosphate
  • Fatty acid ester
  • Monoalkyl phosphate
  • Dicarboxylic acid or derivatives
  • Fatty acyl
  • Alkyl phosphate
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Carbonyl group
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10.25ALOGPS
logP19.12ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.32ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count51ChemAxon
Refractivity256.68 m³·mol⁻¹ChemAxon
Polarizability116.29 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+324.0931661259
DarkChem[M-H]-308.12631661259
DeepCCS[M+H]+307.57530932474
DeepCCS[M-H]-304.76830932474
DeepCCS[M-2H]-338.63530932474
DeepCCS[M+Na]+314.89130932474
AllCCS[M+H]+317.832859911
AllCCS[M+H-H2O]+317.832859911
AllCCS[M+NH4]+317.832859911
AllCCS[M+Na]+317.832859911
AllCCS[M-H]-291.532859911
AllCCS[M+Na-2H]-296.732859911
AllCCS[M+HCOO]-302.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.41 minutes32390414
Predicted by Siyang on May 30, 202250.2148 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.33 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid6688.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid1100.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid526.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid403.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1330.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid2452.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid2203.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)162.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid4881.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1429.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid3930.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1872.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid966.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1081.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA1097.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PA(a-25:0/i-24:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C5175.0Standard polar33892256
PA(a-25:0/i-24:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C5608.8Standard non polar33892256
PA(a-25:0/i-24:0)[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C6201.9Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID74877512
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131822430
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Only showing the first 10 proteins. There are 61 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Phospholipase D2
General function:
Involved in protein binding
Specific function:
May have a role in signal-induced cytoskeletal regulation and/or endocytosis (By similarity).
Gene Name:
PLD2
Uniprot ID:
O14939
Molecular weight:
104656.485
Enzyme Details
2. Diacylglycerol kinase theta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Phosphorylates diacylglycerol (DAG) to generate phosphatidic acid (PA). May regulate the activity of protein kinase C by controlling the balance between these two signaling lipids. Activated in the nucleus in response to alpha-thrombin and nerve growth factor. May be involved in cAMP- induced activation of NR5A1 and subsequent steroidogenic gene transcription by delivering PA as ligand for NR5A1. Acts synergistically with NR5A1 on CYP17 transcriptional activity
Gene Name:
DGKQ
Uniprot ID:
P52824
Molecular weight:
101154.0
Enzyme Details
3. Diacylglycerol kinase gamma
General function:
Involved in diacylglycerol kinase activity
Specific function:
Reverses the normal flow of glycerolipid biosynthesis by phosphorylating diacylglycerol back to phosphatidic acid
Gene Name:
DGKG
Uniprot ID:
P49619
Molecular weight:
89095.3
Enzyme Details
4. Lipid phosphate phosphohydrolase 2
General function:
Involved in catalytic activity
Specific function:
Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is PA > C-1-P > LPA > S-1-P.
Gene Name:
PPAP2C
Uniprot ID:
O43688
Molecular weight:
32573.435
Enzyme Details
5. Diacylglycerol kinase alpha
General function:
Involved in diacylglycerol kinase activity
Specific function:
Upon cell stimulation converts the second messenger diacylglycerol into phosphatidate, initiating the resynthesis of phosphatidylinositols and attenuating protein kinase C activity
Gene Name:
DGKA
Uniprot ID:
P23743
Molecular weight:
82629.5
Enzyme Details
6. Diacylglycerol kinase delta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Isoform 2 may be involved in cell growth and tumorigenesis. Involved in clathrin-dependent endocytosis
Gene Name:
DGKD
Uniprot ID:
Q16760
Molecular weight:
134524.2
Enzyme Details
7. Lipid phosphate phosphohydrolase 1
General function:
Involved in catalytic activity
Specific function:
Broad-specificity phosphohydrolase that dephosphorylates exogenous bioactive glycerolipids and sphingolipids. Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). Pivotal regulator of lysophosphatidic acid (LPA) signaling in the cardiovascular system. Major enzyme responsible of dephosphorylating LPA in platelets, which terminates signaling actions of LPA. May control circulating, and possibly also regulate localized, LPA levels resulting from platelet activation. It has little activity towards ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA > PA > S-1-P > C-1-P. It's down-regulation may contribute to the development of colon adenocarcinoma.
Gene Name:
PPAP2A
Uniprot ID:
O14494
Molecular weight:
32155.715
Enzyme Details
8. Diacylglycerol kinase beta
General function:
Involved in diacylglycerol kinase activity
Specific function:
Exhibits high phosphorylation activity for long-chain diacylglycerols
Gene Name:
DGKB
Uniprot ID:
Q9Y6T7
Molecular weight:
90594.7
Enzyme Details
9. Diacylglycerol kinase iota
General function:
Involved in diacylglycerol kinase activity
Specific function:
ATP + 1,2-diacylglycerol = ADP + 1,2-diacyl- sn-glycerol 3-phosphate
Gene Name:
DGKI
Uniprot ID:
O75912
Molecular weight:
116996.2
Enzyme Details
10. Lipid phosphate phosphohydrolase 3
General function:
Involved in catalytic activity
Specific function:
Catalyzes the conversion of phosphatidic acid (PA) to diacylglycerol (DG). In addition it hydrolyzes lysophosphatidic acid (LPA), ceramide-1-phosphate (C-1-P) and sphingosine-1-phosphate (S-1-P). The relative catalytic efficiency is LPA = PA > C-1-P > S-1-P. May be involved in cell adhesion and in cell-cell interactions.
Gene Name:
PPAP2B
Uniprot ID:
O14495
Molecular weight:
35115.61

Only showing the first 10 proteins. There are 61 proteins in total.

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