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Showing metabocard for PE(24:0/24:0) (HMDB0009739)

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enzymes (43) Show 43 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2008-09-12 01:58:57 UTC
Update Date2022-11-30 19:03:42 UTC
HMDB IDHMDB0009739
Secondary Accession Numbers
  • HMDB09739
Metabolite Identification
Common NamePE(24:0/24:0)
DescriptionPE(24:0/24:0) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines 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. PE(24:0/24:0), in particular, consists of two chains of lignoceric acid at the C-1 and C-2 positions. The lignoceric acid moieties are derived from groundnut oil. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS.
Structure
Data?1582752740
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0009739 (PE(24:0/24:0))


  Mrv0541 02231223562D          

 64 63  0  0  1  0            999 V2000
   24.4814   -4.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8063   -4.4699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1312   -4.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1565   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4560   -4.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2795   -5.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8316   -4.0801    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.4419   -3.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2214   -4.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5067   -3.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1818   -4.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8570   -3.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5321   -4.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3940   -5.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0231   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4520   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1665   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8810   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5955   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3099   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0244   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7389   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4534   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5968   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3113   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8837   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5981   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.0271   -4.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7416   -4.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7416   -3.2324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8466   -5.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2755   -5.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7044   -5.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4189   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1334   -5.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9913   -5.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7058   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4203   -5.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.8492   -5.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5637   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2782   -5.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.7071   -5.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.5650   -5.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5650   -6.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38  5  1  0  0  0  0
 38 39  2  0  0  0  0
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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63  6  1  0  0  0  0
 63 64  2  0  0  0  0
M  END
Download

3D MOL for HMDB0009739 (PE(24:0/24:0))

HMDB0009739
     RDKit          3D
PE(24:0/24:0)
169168  0  0  0  0  0  0  0  0999 V2000
  -20.6295    3.8589    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2321    3.4924    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8563    2.0928    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4470    1.8317    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0103    0.4455    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5918    0.1787    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1281   -1.1872    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7739   -1.5755    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6478   -0.6892    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6190   -0.6966   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6268    0.1521   -1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1774    0.0251   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5492    0.3353    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0857    0.0626    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1069    0.7193   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0764    0.4765   -2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047   -0.8472   -2.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4670   -1.4151   -2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245   -1.7907   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -2.8728   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195   -3.2002    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -3.7591    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -3.0790   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -1.7932    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756   -1.7093    1.3883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722   -0.6458    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.6573    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    1.2319    0.0617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2744    1.0787   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.3195   -1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -0.6872   -3.2685 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4287   -0.7893   -3.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445    0.5579   -4.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7111   -2.1745   -3.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -2.7200   -2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -4.0729   -2.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -4.6523   -1.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    0.5518    0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    1.2058    1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    2.3983    2.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    0.5930    2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    0.5690    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    1.8983    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    2.5983    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    1.9459   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    1.9992   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413    1.7665   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126    2.8899   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    2.5973    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361    2.3739   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6627    2.2052   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    1.1014    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6298   -0.2326   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0023   -1.3587    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4955   -1.3521    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2241   -1.5747   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7207   -1.5618   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2599   -0.2372    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7423   -0.1544    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4235   -1.1012    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9302   -0.8519    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3388    0.5345    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8653    0.6025    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1152    2.9272    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2010    4.2913    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5912    4.5921   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4828    4.2470    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1904    3.4966    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8143    2.0628   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5284    1.3671    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7232    2.5801    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3669    1.9327    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7359   -0.2648    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9612    0.3964   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6623    0.2938    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9383    0.9233    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2607   -1.3811   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8577   -1.9055    1.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6296   -1.6353    2.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5602   -2.5896    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7287   -1.2885    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5844    0.2711    1.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6614   -0.3296   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6407   -1.7518   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8801    1.2745   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7744    0.0990   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8025   -0.9772   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0009739 (PE(24:0/24:0))


  Mrv0541 02231223562D          

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 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63  6  1  0  0  0  0
 63 64  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0009739

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C53H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51H,3-50,54H2,1-2H3,(H,57,58)/t51-/m1/s1

> <INCHI_KEY>
BZUNRSOACSOEBT-NLXJDERGSA-N

> <FORMULA>
C53H106NO8P

> <MOLECULAR_WEIGHT>
916.3844

> <EXACT_MASS>
915.765605885

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
119.8177854433124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2,3-bis(tetracosanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.92

> <JCHEM_LOGP>
17.564013999136755

> <ALOGPS_LOGS>
-7.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38

> <JCHEM_REFRACTIVITY>
264.61990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
55

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy(2R)-2,3-bis(tetracosanoyloxy)propoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0009739 (PE(24:0/24:0))

HMDB0009739
     RDKit          3D
PE(24:0/24:0)
169168  0  0  0  0  0  0  0  0999 V2000
  -20.6295    3.8589    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2321    3.4924    1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8563    2.0928    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.4470    1.8317    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0103    0.4455    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5918    0.1787    1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1281   -1.1872    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7739   -1.5755    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6478   -0.6892    0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6190   -0.6966   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6268    0.1521   -1.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1774    0.0251   -1.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5492    0.3353    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0857    0.0626    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1069    0.7193   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4670   -1.4151   -2.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7245   -1.7907   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -2.8728   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195   -3.2002    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0782   -3.7591    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -3.0790   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5158   -1.7932    0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0722   -0.6458    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    0.6573    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    1.2319    0.0617 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2744    1.0787   -1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990   -0.3195   -1.6504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -0.6872   -3.2685 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.4287   -0.7893   -3.9055 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7111   -2.1745   -3.4938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -2.7200   -2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267   -4.0729   -2.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292   -4.6523   -1.5077 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4682    0.5518    0.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    1.2058    1.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6945    2.3983    2.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899    0.5930    2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5417    0.5690    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1323    1.8983    1.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    2.5983    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    1.9459   -0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    1.9992   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3413    1.7665   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126    2.8899   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    2.5973    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361    2.3739   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6627    2.2052   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    1.1014    0.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6298   -0.2326   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0023   -1.3587    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4955   -1.3521    1.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2241   -1.5747   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7207   -1.5618   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2599   -0.2372    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7423   -0.1544    0.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4235   -1.1012    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9302   -0.8519    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3388    0.5345    1.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8653    0.6025    1.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.1152    2.9272    0.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -21.2010    4.2913    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
  -20.5912    4.5921   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.4828    4.2470    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.1904    3.4966    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
  -18.8143    2.0628   -0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5284    1.3671    1.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7232    2.5801    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.3669    1.9327    2.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.7359   -0.2648    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9612    0.3964   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.6614   -0.3296   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.8801    1.2745   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7744    0.0990   -2.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1226   -1.8530   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9194    0.5268   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    0.0345    1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    0.8859    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2305   -0.1835   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2712   -2.1714    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1517   -0.9234    2.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2240   -1.1167    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.4717   -1.5684    1.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9578    1.2155    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0215    0.8764    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0681    0.3098    0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2495    1.6115    1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3083   -0.1808    2.0480 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
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M  END
Download

PDB for HMDB0009739 (PE(24:0/24:0))

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      45.699  -7.616   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      44.438  -8.344   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.178  -7.616   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      46.959  -8.344   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      41.918  -8.344   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      43.455  -9.799   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      48.219  -7.616   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      47.492  -6.356   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      48.947  -8.876   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      49.479  -6.889   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      50.739  -7.616   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      52.000  -6.889   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      53.260  -7.616   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      45.535  -9.855   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0       9.909  -8.344   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.243  -7.574   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.577  -8.344   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.910  -7.574   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.244  -8.344   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.578  -7.574   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.912  -8.344   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.245  -7.574   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.579  -8.344   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.913  -7.574   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.246  -8.344   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.580  -7.574   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.914  -8.344   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.247  -7.574   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.581  -8.344   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.915  -7.574   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      31.248  -8.344   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.582  -7.574   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      33.916  -8.344   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.250  -7.574   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.583  -8.344   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      37.917  -7.574   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      39.251  -8.344   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.584  -7.574   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      40.584  -6.034   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.446  -9.799   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.780 -10.569   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.114  -9.799   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.448 -10.569   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.781  -9.799   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.115 -10.569   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.449  -9.799   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.782 -10.569   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.116  -9.799   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.450 -10.569   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      24.784  -9.799   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      26.117 -10.569   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      27.451  -9.799   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      28.785 -10.569   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      30.118  -9.799   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      31.452 -10.569   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      32.786  -9.799   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      34.119 -10.569   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.453  -9.799   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      36.787 -10.569   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      38.120  -9.799   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      39.454 -10.569   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      40.788  -9.799   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      42.121 -10.569   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      42.121 -12.109   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   38                                                       
CONECT    6    2   63                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    2                                                            
CONECT   15   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                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37    5   39                                                  
CONECT   39   38                                                            
CONECT   40   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                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62    6   64                                                  
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  126    0
END
Download

3D PDB for HMDB0009739 (PE(24:0/24:0))

COMPND    HMDB0009739
HETATM    1  C1  UNL     1     -20.629   3.859   0.629  1.00  0.00           C  
HETATM    2  C2  UNL     1     -19.232   3.492   1.059  1.00  0.00           C  
HETATM    3  C3  UNL     1     -18.856   2.093   0.613  1.00  0.00           C  
HETATM    4  C4  UNL     1     -17.447   1.832   1.104  1.00  0.00           C  
HETATM    5  C5  UNL     1     -17.010   0.445   0.692  1.00  0.00           C  
HETATM    6  C6  UNL     1     -15.592   0.179   1.201  1.00  0.00           C  
HETATM    7  C7  UNL     1     -15.128  -1.187   0.821  1.00  0.00           C  
HETATM    8  C8  UNL     1     -13.774  -1.576   1.260  1.00  0.00           C  
HETATM    9  C9  UNL     1     -12.648  -0.689   0.709  1.00  0.00           C  
HETATM   10  C10 UNL     1     -12.619  -0.697  -0.761  1.00  0.00           C  
HETATM   11  C11 UNL     1     -11.627   0.152  -1.408  1.00  0.00           C  
HETATM   12  C12 UNL     1     -10.177   0.025  -1.201  1.00  0.00           C  
HETATM   13  C13 UNL     1      -9.549   0.335   0.083  1.00  0.00           C  
HETATM   14  C14 UNL     1      -8.086   0.063   0.197  1.00  0.00           C  
HETATM   15  C15 UNL     1      -7.107   0.719  -0.676  1.00  0.00           C  
HETATM   16  C16 UNL     1      -7.076   0.476  -2.120  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.805  -0.847  -2.706  1.00  0.00           C  
HETATM   18  C18 UNL     1      -5.467  -1.415  -2.647  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.724  -1.791  -1.441  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.255  -2.873  -0.585  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.419  -3.200   0.589  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.078  -3.759   0.469  1.00  0.00           C  
HETATM   23  C23 UNL     1      -1.936  -3.079  -0.148  1.00  0.00           C  
HETATM   24  C24 UNL     1      -1.516  -1.793   0.465  1.00  0.00           C  
HETATM   25  O1  UNL     1      -0.676  -1.709   1.388  1.00  0.00           O  
HETATM   26  O2  UNL     1      -2.072  -0.646   0.005  1.00  0.00           O  
HETATM   27  C25 UNL     1      -1.902   0.657   0.352  1.00  0.00           C  
HETATM   28  C26 UNL     1      -0.547   1.232   0.062  1.00  0.00           C  
HETATM   29  C27 UNL     1      -0.274   1.079  -1.410  1.00  0.00           C  
HETATM   30  O3  UNL     1      -0.299  -0.320  -1.650  1.00  0.00           O  
HETATM   31  P1  UNL     1      -0.032  -0.687  -3.268  1.00  0.00           P  
HETATM   32  O4  UNL     1      -1.429  -0.789  -3.906  1.00  0.00           O  
HETATM   33  O5  UNL     1       0.745   0.558  -4.101  1.00  0.00           O  
HETATM   34  O6  UNL     1       0.711  -2.175  -3.494  1.00  0.00           O  
HETATM   35  C28 UNL     1       1.279  -2.720  -2.374  1.00  0.00           C  
HETATM   36  C29 UNL     1       1.927  -4.073  -2.681  1.00  0.00           C  
HETATM   37  N1  UNL     1       2.529  -4.652  -1.508  1.00  0.00           N  
HETATM   38  O7  UNL     1       0.468   0.552   0.768  1.00  0.00           O  
HETATM   39  C30 UNL     1       1.127   1.206   1.817  1.00  0.00           C  
HETATM   40  O8  UNL     1       0.694   2.398   2.066  1.00  0.00           O  
HETATM   41  C31 UNL     1       2.190   0.593   2.549  1.00  0.00           C  
HETATM   42  C32 UNL     1       3.542   0.569   1.959  1.00  0.00           C  
HETATM   43  C33 UNL     1       4.132   1.898   1.615  1.00  0.00           C  
HETATM   44  C34 UNL     1       3.535   2.598   0.437  1.00  0.00           C  
HETATM   45  C35 UNL     1       3.743   1.946  -0.877  1.00  0.00           C  
HETATM   46  C36 UNL     1       4.978   1.999  -1.630  1.00  0.00           C  
HETATM   47  C37 UNL     1       6.341   1.767  -1.128  1.00  0.00           C  
HETATM   48  C38 UNL     1       6.913   2.890  -0.311  1.00  0.00           C  
HETATM   49  C39 UNL     1       8.298   2.597   0.182  1.00  0.00           C  
HETATM   50  C40 UNL     1       9.236   2.374  -0.943  1.00  0.00           C  
HETATM   51  C41 UNL     1      10.663   2.205  -0.541  1.00  0.00           C  
HETATM   52  C42 UNL     1      10.988   1.101   0.388  1.00  0.00           C  
HETATM   53  C43 UNL     1      10.630  -0.233  -0.174  1.00  0.00           C  
HETATM   54  C44 UNL     1      11.002  -1.359   0.779  1.00  0.00           C  
HETATM   55  C45 UNL     1      12.496  -1.352   1.059  1.00  0.00           C  
HETATM   56  C46 UNL     1      13.224  -1.575  -0.219  1.00  0.00           C  
HETATM   57  C47 UNL     1      14.721  -1.562  -0.129  1.00  0.00           C  
HETATM   58  C48 UNL     1      15.260  -0.237   0.350  1.00  0.00           C  
HETATM   59  C49 UNL     1      16.742  -0.154   0.426  1.00  0.00           C  
HETATM   60  C50 UNL     1      17.423  -1.101   1.345  1.00  0.00           C  
HETATM   61  C51 UNL     1      18.930  -0.852   1.224  1.00  0.00           C  
HETATM   62  C52 UNL     1      19.339   0.535   1.572  1.00  0.00           C  
HETATM   63  C53 UNL     1      20.865   0.602   1.405  1.00  0.00           C  
HETATM   64  H1  UNL     1     -21.115   2.927   0.238  1.00  0.00           H  
HETATM   65  H2  UNL     1     -21.201   4.291   1.484  1.00  0.00           H  
HETATM   66  H3  UNL     1     -20.591   4.592  -0.187  1.00  0.00           H  
HETATM   67  H4  UNL     1     -18.483   4.247   0.731  1.00  0.00           H  
HETATM   68  H5  UNL     1     -19.190   3.497   2.187  1.00  0.00           H  
HETATM   69  H6  UNL     1     -18.814   2.063  -0.485  1.00  0.00           H  
HETATM   70  H7  UNL     1     -19.528   1.367   1.064  1.00  0.00           H  
HETATM   71  H8  UNL     1     -16.723   2.580   0.677  1.00  0.00           H  
HETATM   72  H9  UNL     1     -17.367   1.933   2.195  1.00  0.00           H  
HETATM   73  H10 UNL     1     -17.736  -0.265   1.104  1.00  0.00           H  
HETATM   74  H11 UNL     1     -16.961   0.396  -0.429  1.00  0.00           H  
HETATM   75  H12 UNL     1     -15.662   0.294   2.303  1.00  0.00           H  
HETATM   76  H13 UNL     1     -14.938   0.923   0.706  1.00  0.00           H  
HETATM   77  H14 UNL     1     -15.261  -1.381  -0.283  1.00  0.00           H  
HETATM   78  H15 UNL     1     -15.858  -1.906   1.295  1.00  0.00           H  
HETATM   79  H16 UNL     1     -13.630  -1.635   2.342  1.00  0.00           H  
HETATM   80  H17 UNL     1     -13.560  -2.590   0.853  1.00  0.00           H  
HETATM   81  H18 UNL     1     -11.729  -1.289   1.045  1.00  0.00           H  
HETATM   82  H19 UNL     1     -12.584   0.271   1.218  1.00  0.00           H  
HETATM   83  H20 UNL     1     -13.661  -0.330  -1.091  1.00  0.00           H  
HETATM   84  H21 UNL     1     -12.641  -1.752  -1.183  1.00  0.00           H  
HETATM   85  H22 UNL     1     -11.880   1.274  -1.251  1.00  0.00           H  
HETATM   86  H23 UNL     1     -11.774   0.099  -2.554  1.00  0.00           H  
HETATM   87  H24 UNL     1      -9.803  -0.977  -1.572  1.00  0.00           H  
HETATM   88  H25 UNL     1      -9.738   0.782  -1.950  1.00  0.00           H  
HETATM   89  H26 UNL     1     -10.011  -0.034   1.011  1.00  0.00           H  
HETATM   90  H27 UNL     1      -9.621   1.492   0.261  1.00  0.00           H  
HETATM   91  H28 UNL     1      -7.746   0.284   1.274  1.00  0.00           H  
HETATM   92  H29 UNL     1      -7.894  -1.049   0.137  1.00  0.00           H  
HETATM   93  H30 UNL     1      -7.228   1.878  -0.592  1.00  0.00           H  
HETATM   94  H31 UNL     1      -6.054   0.636  -0.247  1.00  0.00           H  
HETATM   95  H32 UNL     1      -6.086   1.100  -2.439  1.00  0.00           H  
HETATM   96  H33 UNL     1      -7.824   1.043  -2.716  1.00  0.00           H  
HETATM   97  H34 UNL     1      -7.114  -0.801  -3.784  1.00  0.00           H  
HETATM   98  H35 UNL     1      -7.587  -1.568  -2.278  1.00  0.00           H  
HETATM   99  H36 UNL     1      -5.406  -2.358  -3.333  1.00  0.00           H  
HETATM  100  H37 UNL     1      -4.773  -0.731  -3.259  1.00  0.00           H  
HETATM  101  H38 UNL     1      -4.538  -0.912  -0.749  1.00  0.00           H  
HETATM  102  H39 UNL     1      -3.662  -2.012  -1.795  1.00  0.00           H  
HETATM  103  H40 UNL     1      -5.514  -3.800  -1.187  1.00  0.00           H  
HETATM  104  H41 UNL     1      -6.275  -2.550  -0.227  1.00  0.00           H  
HETATM  105  H42 UNL     1      -4.381  -2.306   1.315  1.00  0.00           H  
HETATM  106  H43 UNL     1      -5.014  -3.942   1.238  1.00  0.00           H  
HETATM  107  H44 UNL     1      -2.745  -4.008   1.552  1.00  0.00           H  
HETATM  108  H45 UNL     1      -3.114  -4.829   0.049  1.00  0.00           H  
HETATM  109  H46 UNL     1      -1.025  -3.777   0.125  1.00  0.00           H  
HETATM  110  H47 UNL     1      -1.839  -3.058  -1.231  1.00  0.00           H  
HETATM  111  H48 UNL     1      -2.016   0.742   1.487  1.00  0.00           H  
HETATM  112  H49 UNL     1      -2.706   1.330  -0.067  1.00  0.00           H  
HETATM  113  H50 UNL     1      -0.576   2.320   0.391  1.00  0.00           H  
HETATM  114  H51 UNL     1      -0.953   1.630  -2.062  1.00  0.00           H  
HETATM  115  H52 UNL     1       0.760   1.482  -1.635  1.00  0.00           H  
HETATM  116  H53 UNL     1       0.561   1.423  -3.676  1.00  0.00           H  
HETATM  117  H54 UNL     1       0.568  -2.922  -1.552  1.00  0.00           H  
HETATM  118  H55 UNL     1       2.105  -2.085  -1.939  1.00  0.00           H  
HETATM  119  H56 UNL     1       1.148  -4.798  -3.033  1.00  0.00           H  
HETATM  120  H57 UNL     1       2.684  -4.005  -3.472  1.00  0.00           H  
HETATM  121  H58 UNL     1       2.552  -5.696  -1.566  1.00  0.00           H  
HETATM  122  H59 UNL     1       2.087  -4.319  -0.620  1.00  0.00           H  
HETATM  123  H60 UNL     1       1.902  -0.519   2.671  1.00  0.00           H  
HETATM  124  H61 UNL     1       2.224   0.956   3.639  1.00  0.00           H  
HETATM  125  H62 UNL     1       3.462   0.008   0.967  1.00  0.00           H  
HETATM  126  H63 UNL     1       4.266  -0.031   2.600  1.00  0.00           H  
HETATM  127  H64 UNL     1       5.213   1.752   1.595  1.00  0.00           H  
HETATM  128  H65 UNL     1       3.973   2.617   2.493  1.00  0.00           H  
HETATM  129  H66 UNL     1       4.029   3.636   0.439  1.00  0.00           H  
HETATM  130  H67 UNL     1       2.481   2.855   0.596  1.00  0.00           H  
HETATM  131  H68 UNL     1       2.939   2.420  -1.577  1.00  0.00           H  
HETATM  132  H69 UNL     1       3.302   0.874  -0.846  1.00  0.00           H  
HETATM  133  H70 UNL     1       5.004   3.044  -2.140  1.00  0.00           H  
HETATM  134  H71 UNL     1       4.808   1.317  -2.559  1.00  0.00           H  
HETATM  135  H72 UNL     1       6.990   1.577  -2.046  1.00  0.00           H  
HETATM  136  H73 UNL     1       6.441   0.792  -0.567  1.00  0.00           H  
HETATM  137  H74 UNL     1       6.284   3.296   0.479  1.00  0.00           H  
HETATM  138  H75 UNL     1       7.089   3.765  -1.061  1.00  0.00           H  
HETATM  139  H76 UNL     1       8.209   1.679   0.835  1.00  0.00           H  
HETATM  140  H77 UNL     1       8.620   3.470   0.799  1.00  0.00           H  
HETATM  141  H78 UNL     1       9.193   3.293  -1.596  1.00  0.00           H  
HETATM  142  H79 UNL     1       8.890   1.551  -1.615  1.00  0.00           H  
HETATM  143  H80 UNL     1      10.997   3.161  -0.067  1.00  0.00           H  
HETATM  144  H81 UNL     1      11.257   2.122  -1.493  1.00  0.00           H  
HETATM  145  H82 UNL     1      12.111   1.100   0.508  1.00  0.00           H  
HETATM  146  H83 UNL     1      10.502   1.300   1.372  1.00  0.00           H  
HETATM  147  H84 UNL     1       9.511  -0.336  -0.304  1.00  0.00           H  
HETATM  148  H85 UNL     1      11.038  -0.341  -1.183  1.00  0.00           H  
HETATM  149  H86 UNL     1      10.396  -1.287   1.702  1.00  0.00           H  
HETATM  150  H87 UNL     1      10.728  -2.300   0.269  1.00  0.00           H  
HETATM  151  H88 UNL     1      12.678  -2.240   1.727  1.00  0.00           H  
HETATM  152  H89 UNL     1      12.815  -0.468   1.616  1.00  0.00           H  
HETATM  153  H90 UNL     1      12.967  -0.798  -0.991  1.00  0.00           H  
HETATM  154  H91 UNL     1      12.932  -2.560  -0.686  1.00  0.00           H  
HETATM  155  H92 UNL     1      15.010  -2.310   0.654  1.00  0.00           H  
HETATM  156  H93 UNL     1      15.123  -1.853  -1.110  1.00  0.00           H  
HETATM  157  H94 UNL     1      14.919   0.527  -0.402  1.00  0.00           H  
HETATM  158  H95 UNL     1      14.754   0.035   1.301  1.00  0.00           H  
HETATM  159  H96 UNL     1      16.974   0.886   0.816  1.00  0.00           H  
HETATM  160  H97 UNL     1      17.231  -0.184  -0.566  1.00  0.00           H  
HETATM  161  H98 UNL     1      17.271  -2.171   1.129  1.00  0.00           H  
HETATM  162  H99 UNL     1      17.152  -0.923   2.409  1.00  0.00           H  
HETATM  163  HA0 UNL     1      19.224  -1.117   0.185  1.00  0.00           H  
HETATM  164  HA1 UNL     1      19.472  -1.568   1.908  1.00  0.00           H  
HETATM  165  HA2 UNL     1      18.958   1.216   0.753  1.00  0.00           H  
HETATM  166  HA3 UNL     1      19.021   0.876   2.555  1.00  0.00           H  
HETATM  167  HA4 UNL     1      21.068   0.310   0.348  1.00  0.00           H  
HETATM  168  HA5 UNL     1      21.249   1.611   1.632  1.00  0.00           H  
HETATM  169  HA6 UNL     1      21.308  -0.181   2.048  1.00  0.00           H  
CONECT    1    2   64   65   66
CONECT    2    3   67   68
CONECT    3    4   69   70
CONECT    4    5   71   72
CONECT    5    6   73   74
CONECT    6    7   75   76
CONECT    7    8   77   78
CONECT    8    9   79   80
CONECT    9   10   81   82
CONECT   10   11   83   84
CONECT   11   12   85   86
CONECT   12   13   87   88
CONECT   13   14   89   90
CONECT   14   15   91   92
CONECT   15   16   93   94
CONECT   16   17   95   96
CONECT   17   18   97   98
CONECT   18   19   99  100
CONECT   19   20  101  102
CONECT   20   21  103  104
CONECT   21   22  105  106
CONECT   22   23  107  108
CONECT   23   24  109  110
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28  111  112
CONECT   28   29   38  113
CONECT   29   30  114  115
CONECT   30   31
CONECT   31   32   32   33   34
CONECT   33  116
CONECT   34   35
CONECT   35   36  117  118
CONECT   36   37  119  120
CONECT   37  121  122
CONECT   38   39
CONECT   39   40   40   41
CONECT   41   42  123  124
CONECT   42   43  125  126
CONECT   43   44  127  128
CONECT   44   45  129  130
CONECT   45   46  131  132
CONECT   46   47  133  134
CONECT   47   48  135  136
CONECT   48   49  137  138
CONECT   49   50  139  140
CONECT   50   51  141  142
CONECT   51   52  143  144
CONECT   52   53  145  146
CONECT   53   54  147  148
CONECT   54   55  149  150
CONECT   55   56  151  152
CONECT   56   57  153  154
CONECT   57   58  155  156
CONECT   58   59  157  158
CONECT   59   60  159  160
CONECT   60   61  161  162
CONECT   61   62  163  164
CONECT   62   63  165  166
CONECT   63  167  168  169
END
Download

SMILES for HMDB0009739 (PE(24:0/24:0))

[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
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INCHI for HMDB0009739 (PE(24:0/24:0))

InChI=1S/C53H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51H,3-50,54H2,1-2H3,(H,57,58)/t51-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,2-dilignoceroyl-rac-glycero-3-phosphoethanolamineLipid Annotator, HMDB
PE(24:0/24:0)Lipid Annotator
Phophatidylethanolamine(24:0/24:0)Lipid Annotator, HMDB
GPEtn(24:0/24:0)Lipid Annotator, HMDB
GPEtn(48:0)Lipid Annotator, HMDB
Phophatidylethanolamine(48:0)Lipid Annotator, HMDB
1,2-ditetracosanoyl-rac-glycero-3-phosphoethanolamineLipid Annotator, HMDB
PE(48:0)Lipid Annotator, HMDB
Chemical FormulaC53H106NO8P
Average Molecular Weight916.3844
Monoisotopic Molecular Weight915.765605885
IUPAC Name(2-aminoethoxy)[(2R)-2,3-bis(tetracosanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy(2R)-2,3-bis(tetracosanoyloxy)propoxyphosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C53H106NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-52(55)59-49-51(50-61-63(57,58)60-48-47-54)62-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51H,3-50,54H2,1-2H3,(H,57,58)/t51-/m1/s1
InChI KeyBZUNRSOACSOEBT-NLXJDERGSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentPhosphatidylethanolamines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphoethanolamine
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Primary amine
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
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
Water Solubility3.3e-05 g/LALOGPS
logP9.92ALOGPS
logP17.56ChemAxon
logS-7.4ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count55ChemAxon
Refractivity264.62 m³·mol⁻¹ChemAxon
Polarizability119.82 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]+327.9631661259
DarkChem[M-H]-310.83231661259
DeepCCS[M+H]+311.60330932474
DeepCCS[M-H]-309.20730932474
DeepCCS[M-2H]-342.16130932474
DeepCCS[M+Na]+317.98130932474
AllCCS[M+H]+319.732859911
AllCCS[M+H-H2O]+319.732859911
AllCCS[M+NH4]+319.732859911
AllCCS[M+Na]+319.732859911
AllCCS[M-H]-287.532859911
AllCCS[M+Na-2H]-290.932859911
AllCCS[M+HCOO]-294.732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 10V, Negative-QTOFsplash10-03di-0001000009-a480fee3380634b8fe5c2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 20V, Negative-QTOFsplash10-03di-0001000009-a480fee3380634b8fe5c2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 40V, Negative-QTOFsplash10-02t9-0309030006-9c03f4a76a803decf7db2017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 10V, Negative-QTOFsplash10-03di-0001000009-24071adeb300f4d3f7df2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 20V, Negative-QTOFsplash10-03di-0001000009-24071adeb300f4d3f7df2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 40V, Negative-QTOFsplash10-02t9-0309030006-08311ae0361fbc5ee1d22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 10V, Positive-QTOFsplash10-014i-0000000119-ae6ab05def47bddf0a682017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 20V, Positive-QTOFsplash10-00or-0000130916-01a245b542c101e8dbb32017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 40V, Positive-QTOFsplash10-004i-0000130911-71ce4ac87e151f6df0562017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 10V, Positive-QTOFsplash10-014i-0000000119-617cc6df0b8c18dc33d42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 20V, Positive-QTOFsplash10-00or-0000130916-fbec4b1340f056fd54db2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 40V, Positive-QTOFsplash10-004i-0000130911-80020ece3d684482e9ba2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 10V, Positive-QTOFsplash10-000i-0000000109-d0d246d7c6f581226e502021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 20V, Positive-QTOFsplash10-000j-0000000229-8a3e9ce70715772f1a392021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(24:0/24:0) 40V, Positive-QTOFsplash10-0002-0100010191-fee81e29782720991af22021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue Locations
  • All Tissues
  • Brain
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.008 +/- 0.010 uMAdult (>18 years old)BothNormal (Most Probable)Calculated using MetaboAnalyst
Blood0.883 +/- 0.709 uMAdult (>18 years old)BothNormal (Upper Limit)Calculated using MetaboAnalyst
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB026929
KNApSAcK IDNot Available
Chemspider ID24769179
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480011
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 43 proteins in total.

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Enzymes

Enzyme Details
1. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
2. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
3. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
4. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
5. Group XIIB secretory phospholipase A2-like protein
General function:
Involved in phospholipase A2 activity
Specific function:
Not known; does not seem to have catalytic activity.
Gene Name:
PLA2G12B
Uniprot ID:
Q9BX93
Molecular weight:
Not Available
Enzyme Details
6. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
7. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
8. 85/88 kDa calcium-independent phospholipase A2
General function:
Involved in metabolic process
Specific function:
Catalyzes the release of fatty acids from phospholipids. It has been implicated in normal phospholipid remodeling, nitric oxide-induced or vasopressin-induced arachidonic acid release and in leukotriene and prostaglandin production. May participate in fas mediated apoptosis and in regulating transmembrane ion flux in glucose-stimulated B-cells. Has a role in cardiolipin (CL) deacylation. Required for both speed and directionality of monocyte MCP1/CCL2-induced chemotaxis through regulation of F-actin polymerization at the pseudopods. Isoform ankyrin-iPLA2-1 and isoform ankyrin-iPLA2-2, which lack the catalytic domain, are probably involved in the negative regulation of iPLA2 activity.
Gene Name:
PLA2G6
Uniprot ID:
O60733
Molecular weight:
84092.635
Enzyme Details
9. Group IID secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. L-alpha-1-palmitoyl-2-linoleoyl phosphatidylethanolamine is more efficiently hydrolyzed than the other phospholipids examined.
Gene Name:
PLA2G2D
Uniprot ID:
Q9UNK4
Molecular weight:
16546.1
Enzyme Details
10. 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

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters