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Showing metabocard for phosphatidylinositol-4-phosphate (HMDB0256467)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:57:10 UTC
Update Date2021-09-26 23:12:07 UTC
HMDB IDHMDB0256467
Secondary Accession NumbersNone
Metabolite Identification
Common Namephosphatidylinositol-4-phosphate
Descriptionphosphatidylinositol-4-phosphate belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety. Based on a literature review a significant number of articles have been published on phosphatidylinositol-4-phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphatidylinositol-4-phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically phosphatidylinositol-4-phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0256467 (phosphatidylinositol-4-phosphate)


  Mrv1652309112118572D          

 64 64  0  0  0  0            999 V2000
   14.3681   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1783   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5285   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0686   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8787   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4188   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2289   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7690   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2796   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8197   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6298   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.8999   -5.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.2501   -3.9887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4188    3.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for HMDB0256467 (phosphatidylinositol-4-phosphate)

HMDB0256467
     RDKit          3D
phosphatidylinositol-4-phosphate
146146  0  0  0  0  0  0  0  0999 V2000
    2.0700   -4.8877    2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -6.1808    2.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -6.0833    4.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -7.3346    4.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -7.3130    6.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -6.2205    6.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -5.2818    7.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419   -4.2047    7.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -2.8388    7.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -2.5444    7.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -1.1451    6.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -0.9089    5.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -0.5142    5.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -0.2240    4.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    1.1873    3.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    2.0414    3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    3.4316    2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    4.4920    3.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    4.4968    2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587    3.2589    2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    2.8183    3.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    2.5934    0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    1.4129    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    1.5522    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4677    1.9861   -1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5081    0.2245    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871    0.4322   -0.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6572   -3.4959    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -4.3892    1.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -2.5039    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -1.5092    1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -4.0709    2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -5.0424    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -4.5830    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1589   -8.2807    6.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2128   -1.0142    7.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.4132    7.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -1.0502    4.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -0.3731    6.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3667    1.6420    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161    3.6644    3.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690    3.6230    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    4.4211    4.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.4774    3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9068    4.6554    1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5495    1.1646    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9332    2.8841   -4.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0674    4.7959   -3.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7547    5.2208   -3.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2520    2.3010   -3.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    2.9485   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    4.6364   -3.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    3.9477   -4.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2067    1.8029   -3.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    2.4956   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3968    1.9401   -2.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8388    3.6892   -3.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8948    3.7266   -6.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8453    2.8532   -6.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5508    5.6363   -5.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.3125    4.5936   -6.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1716    5.9798   -5.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
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 64146  1  0
M  END
Download

3D SDF for HMDB0256467 (phosphatidylinositol-4-phosphate)


  Mrv1652309112118572D          

 64 64  0  0  0  0            999 V2000
   14.3681   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1783   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5285   -1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0686   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8787   -1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4188   -2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2289   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7690   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5792   -2.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1193   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9294   -3.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4695   -3.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2796   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8197   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6298   -4.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1699   -4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8999   -5.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9801   -4.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5201   -5.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3303   -5.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8704   -5.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6805   -5.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2206   -6.3273    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.8442   -5.7872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5970   -6.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7607   -6.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4906   -7.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0307   -8.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7607   -9.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9505   -9.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4105   -8.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6805   -7.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1404   -7.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6003   -8.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6805  -10.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8704  -10.2251    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.7145   -9.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0263  -11.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0602  -10.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3008   -9.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8409   -8.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6003   -4.4564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0602   -3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2501   -3.9887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3303   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7902   -2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0602   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5201   -1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7902   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2501    0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4400    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8999    0.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0897    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5497    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8197    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2796    2.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4695    2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9294    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1193    3.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5792    3.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7690    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2289    4.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4188    3.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 32 33  1  0  0  0  0
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 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 29 42  1  0  0  0  0
 21 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 47 48  1  0  0  0  0
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 58 57  1  4  0  0  0
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 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256467

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C46H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)60-38(36-58-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-59-64(56,57)62-46-43(51)41(49)45(42(50)44(46)52)61-63(53,54)55/h11,13,17,19,21,23,27,29,38,41-46,49-52H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,56,57)(H2,53,54,55)

> <INCHI_KEY>
WSLBJQQQZZTFBA-UHFFFAOYSA-N

> <FORMULA>
C46H82O16P2

> <MOLECULAR_WEIGHT>
953.094

> <EXACT_MASS>
952.507810556

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
105.45423078021186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4-({[3-(heptadecanoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.65

> <JCHEM_LOGP>
9.645646557

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9172218138083617

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0783589890224388

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6678968961142964

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
248.91210000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[3-(heptadecanoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,3,5,6-tetrahydroxycyclohexyl)oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0256467 (phosphatidylinositol-4-phosphate)

HMDB0256467
     RDKit          3D
phosphatidylinositol-4-phosphate
146146  0  0  0  0  0  0  0  0999 V2000
    2.0700   -4.8877    2.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744   -6.1808    2.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -6.0833    4.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938   -7.3346    4.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7427   -7.3130    6.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -6.2205    6.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2970   -5.2818    7.4048 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2419   -4.2047    7.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7354   -2.8388    7.5558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5350   -2.5444    7.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0727   -1.1451    6.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350   -0.9089    5.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -0.5142    5.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432   -0.2240    4.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2818    1.1873    3.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7041    2.0414    3.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    3.4316    2.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    4.4920    3.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    4.4968    2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1587    3.2589    2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    2.8183    3.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    2.5934    0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    1.4129    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101    1.5522    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665    1.8554   -1.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4677    1.9861   -1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6397    1.8386   -1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3315    2.2981   -3.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317    2.6661   -3.8370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    3.8987   -3.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0341    4.2568   -3.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285    3.1836   -3.2264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6746    3.7111   -3.6943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    2.7395   -3.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    3.3516   -3.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9103    2.4394   -3.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    3.0793   -4.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532    2.1514   -3.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6736    2.7401   -4.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7035    3.0086   -5.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0020    3.5772   -6.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3264    4.8805   -5.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6612    5.4217   -6.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    0.2245    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871    0.4322   -0.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959   -0.9126   -1.3518 P   0  0  0  0  0  5  0  0  0  0  0  0
    2.2442   -1.0653   -2.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000   -2.2842   -0.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -0.7351   -0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430   -1.8809   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -1.6416   -1.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1684   -0.3600   -2.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -1.5882   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021   -0.3264   -0.5147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -2.7191   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -3.5262   -0.6231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1717   -3.6466    0.5217 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.4127   -4.3122    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5859   -2.0827    1.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334   -4.4916    1.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -3.4959    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7847   -4.3892    1.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5536   -2.5039    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -1.5092    1.1274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -4.0709    2.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -5.0424    1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -4.5830    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -6.4087    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9621   -6.9989    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587   -5.2220    4.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -5.9062    4.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4758   -7.5250    4.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -8.2277    4.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -8.2807    6.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7603   -7.1937    6.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276   -6.1867    6.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -5.2974    7.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169   -4.3658    8.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764   -4.3584    7.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4155   -2.0038    7.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272   -3.3250    6.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2128   -1.0142    7.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -0.4132    7.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999   -1.0502    4.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -0.3731    6.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -0.3492    3.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3667    1.6420    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0357    5.3742    2.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5495    1.1646    2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0256467 (phosphatidylinositol-4-phosphate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      26.821  -2.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.333  -1.916   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.341  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.853  -2.789   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.861  -3.953   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.374  -3.662   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.382  -4.826   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.894  -4.535   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.902  -5.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.414  -5.408   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.423  -6.572   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.935  -6.281   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      41.943  -7.445   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.455  -7.154   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      44.463  -8.319   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      45.976  -8.028   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      46.984  -9.192   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      46.480 -10.647   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      48.496  -8.901   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      49.504 -10.065   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      51.017  -9.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      52.025 -10.938   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      53.537 -10.647   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      54.545 -11.811   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      55.709 -10.803   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      53.381 -12.819   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      55.553 -12.975   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      55.049 -14.430   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      56.057 -15.594   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      55.553 -17.050   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      54.041 -17.341   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      53.033 -16.176   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      53.537 -14.721   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      52.529 -13.557   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      51.521 -16.468   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      53.537 -18.796   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      52.025 -19.087   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0      51.734 -17.575   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      52.316 -20.599   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      50.512 -19.378   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      56.561 -18.214   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      57.570 -15.303   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      51.521  -8.319   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      50.512  -7.154   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      49.000  -7.445   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      51.017  -5.699   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      50.008  -4.535   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      50.512  -3.080   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      49.504  -1.916   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      50.008  -0.461   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      49.000   0.703   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      47.488   0.412   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      46.480   1.577   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      44.968   1.285   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      43.959   2.450   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      44.463   3.905   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      43.455   5.069   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      41.943   4.778   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      40.935   5.942   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      39.423   5.651   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      38.414   6.815   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      36.902   6.524   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      35.894   7.688   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      34.382   7.397   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   43                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   42                                                  
CONECT   30   29   31   41                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37                                                            
CONECT   41   30                                                            
CONECT   42   29                                                            
CONECT   43   21   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   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   64                                                       
CONECT   64   63                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  128    0
END
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3D PDB for HMDB0256467 (phosphatidylinositol-4-phosphate)

COMPND    HMDB0256467
HETATM    1  C1  UNL     1       2.070  -4.888   2.102  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.674  -6.181   2.573  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.885  -6.083   4.083  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.494  -7.335   4.621  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.743  -7.313   6.105  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.645  -6.221   6.508  1.00  0.00           C  
HETATM    7  C7  UNL     1       4.297  -5.282   7.405  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.242  -4.205   7.770  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.735  -2.839   7.556  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.535  -2.544   7.121  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.073  -1.145   6.922  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.635  -0.909   5.526  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.381  -0.514   5.334  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.743  -0.224   4.028  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.282   1.187   3.966  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.704   2.041   3.029  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.258   3.432   2.967  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.300   4.492   3.089  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.353   4.497   2.029  1.00  0.00           C  
HETATM   20  C20 UNL     1       3.159   3.259   2.059  1.00  0.00           C  
HETATM   21  O1  UNL     1       3.486   2.818   3.216  1.00  0.00           O  
HETATM   22  O2  UNL     1       3.547   2.593   0.920  1.00  0.00           O  
HETATM   23  C21 UNL     1       4.310   1.413   0.964  1.00  0.00           C  
HETATM   24  C22 UNL     1       5.610   1.552   0.206  1.00  0.00           C  
HETATM   25  O3  UNL     1       5.366   1.855  -1.159  1.00  0.00           O  
HETATM   26  C23 UNL     1       6.468   1.986  -1.990  1.00  0.00           C  
HETATM   27  O4  UNL     1       7.640   1.839  -1.539  1.00  0.00           O  
HETATM   28  C24 UNL     1       6.331   2.298  -3.426  1.00  0.00           C  
HETATM   29  C25 UNL     1       4.932   2.666  -3.837  1.00  0.00           C  
HETATM   30  C26 UNL     1       4.438   3.899  -3.127  1.00  0.00           C  
HETATM   31  C27 UNL     1       3.034   4.257  -3.539  1.00  0.00           C  
HETATM   32  C28 UNL     1       2.028   3.184  -3.226  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.675   3.711  -3.694  1.00  0.00           C  
HETATM   34  C30 UNL     1      -0.437   2.740  -3.412  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.730   3.352  -3.899  1.00  0.00           C  
HETATM   36  C32 UNL     1      -2.910   2.439  -3.633  1.00  0.00           C  
HETATM   37  C33 UNL     1      -4.195   3.079  -4.124  1.00  0.00           C  
HETATM   38  C34 UNL     1      -5.353   2.151  -3.833  1.00  0.00           C  
HETATM   39  C35 UNL     1      -6.674   2.740  -4.286  1.00  0.00           C  
HETATM   40  C36 UNL     1      -6.703   3.009  -5.757  1.00  0.00           C  
HETATM   41  C37 UNL     1      -8.002   3.577  -6.216  1.00  0.00           C  
HETATM   42  C38 UNL     1      -8.326   4.880  -5.563  1.00  0.00           C  
HETATM   43  C39 UNL     1      -9.661   5.422  -6.060  1.00  0.00           C  
HETATM   44  C40 UNL     1       3.508   0.224   0.447  1.00  0.00           C  
HETATM   45  O5  UNL     1       3.087   0.432  -0.857  1.00  0.00           O  
HETATM   46  P1  UNL     1       2.196  -0.913  -1.352  1.00  0.00           P  
HETATM   47  O6  UNL     1       2.244  -1.065  -2.852  1.00  0.00           O  
HETATM   48  O7  UNL     1       2.900  -2.284  -0.657  1.00  0.00           O  
HETATM   49  O8  UNL     1       0.594  -0.735  -0.825  1.00  0.00           O  
HETATM   50  C41 UNL     1      -0.143  -1.881  -1.009  1.00  0.00           C  
HETATM   51  C42 UNL     1      -1.330  -1.642  -1.890  1.00  0.00           C  
HETATM   52  O9  UNL     1      -1.168  -0.360  -2.466  1.00  0.00           O  
HETATM   53  C43 UNL     1      -2.648  -1.588  -1.157  1.00  0.00           C  
HETATM   54  O10 UNL     1      -2.702  -0.326  -0.515  1.00  0.00           O  
HETATM   55  C44 UNL     1      -2.912  -2.719  -0.237  1.00  0.00           C  
HETATM   56  O11 UNL     1      -3.971  -3.526  -0.623  1.00  0.00           O  
HETATM   57  P2  UNL     1      -5.172  -3.647   0.522  1.00  0.00           P  
HETATM   58  O12 UNL     1      -6.413  -4.312   0.032  1.00  0.00           O  
HETATM   59  O13 UNL     1      -5.586  -2.083   1.038  1.00  0.00           O  
HETATM   60  O14 UNL     1      -4.633  -4.492   1.909  1.00  0.00           O  
HETATM   61  C45 UNL     1      -1.657  -3.496   0.020  1.00  0.00           C  
HETATM   62  O15 UNL     1      -1.785  -4.389   1.083  1.00  0.00           O  
HETATM   63  C46 UNL     1      -0.554  -2.504   0.310  1.00  0.00           C  
HETATM   64  O16 UNL     1      -1.073  -1.509   1.127  1.00  0.00           O  
HETATM   65  H1  UNL     1       2.188  -4.071   2.809  1.00  0.00           H  
HETATM   66  H2  UNL     1       1.012  -5.042   1.793  1.00  0.00           H  
HETATM   67  H3  UNL     1       2.657  -4.583   1.185  1.00  0.00           H  
HETATM   68  H4  UNL     1       3.648  -6.409   2.088  1.00  0.00           H  
HETATM   69  H5  UNL     1       1.962  -6.999   2.377  1.00  0.00           H  
HETATM   70  H6  UNL     1       3.559  -5.222   4.324  1.00  0.00           H  
HETATM   71  H7  UNL     1       1.930  -5.906   4.611  1.00  0.00           H  
HETATM   72  H8  UNL     1       4.476  -7.525   4.116  1.00  0.00           H  
HETATM   73  H9  UNL     1       2.879  -8.228   4.364  1.00  0.00           H  
HETATM   74  H10 UNL     1       4.159  -8.281   6.442  1.00  0.00           H  
HETATM   75  H11 UNL     1       2.760  -7.194   6.631  1.00  0.00           H  
HETATM   76  H12 UNL     1       5.628  -6.187   6.053  1.00  0.00           H  
HETATM   77  H13 UNL     1       3.326  -5.297   7.871  1.00  0.00           H  
HETATM   78  H14 UNL     1       5.517  -4.366   8.853  1.00  0.00           H  
HETATM   79  H15 UNL     1       6.176  -4.358   7.192  1.00  0.00           H  
HETATM   80  H16 UNL     1       5.416  -2.004   7.773  1.00  0.00           H  
HETATM   81  H17 UNL     1       2.827  -3.325   6.888  1.00  0.00           H  
HETATM   82  H18 UNL     1       2.213  -1.014   7.615  1.00  0.00           H  
HETATM   83  H19 UNL     1       3.876  -0.413   7.217  1.00  0.00           H  
HETATM   84  H20 UNL     1       3.300  -1.050   4.691  1.00  0.00           H  
HETATM   85  H21 UNL     1       0.704  -0.373   6.205  1.00  0.00           H  
HETATM   86  H22 UNL     1       1.505  -0.349   3.217  1.00  0.00           H  
HETATM   87  H23 UNL     1      -0.085  -0.923   3.798  1.00  0.00           H  
HETATM   88  H24 UNL     1      -0.422   1.558   4.696  1.00  0.00           H  
HETATM   89  H25 UNL     1       1.367   1.642   2.295  1.00  0.00           H  
HETATM   90  H26 UNL     1      -0.516   3.664   3.752  1.00  0.00           H  
HETATM   91  H27 UNL     1      -0.269   3.623   1.983  1.00  0.00           H  
HETATM   92  H28 UNL     1       1.854   4.421   4.071  1.00  0.00           H  
HETATM   93  H29 UNL     1       0.770   5.477   3.035  1.00  0.00           H  
HETATM   94  H30 UNL     1       1.907   4.655   1.017  1.00  0.00           H  
HETATM   95  H31 UNL     1       3.036   5.374   2.250  1.00  0.00           H  
HETATM   96  H32 UNL     1       4.549   1.165   2.013  1.00  0.00           H  
HETATM   97  H33 UNL     1       6.202   0.626   0.237  1.00  0.00           H  
HETATM   98  H34 UNL     1       6.213   2.371   0.643  1.00  0.00           H  
HETATM   99  H35 UNL     1       6.685   1.421  -4.002  1.00  0.00           H  
HETATM  100  H36 UNL     1       7.039   3.130  -3.687  1.00  0.00           H  
HETATM  101  H37 UNL     1       4.933   2.884  -4.912  1.00  0.00           H  
HETATM  102  H38 UNL     1       4.259   1.806  -3.676  1.00  0.00           H  
HETATM  103  H39 UNL     1       4.433   3.808  -2.020  1.00  0.00           H  
HETATM  104  H40 UNL     1       5.067   4.796  -3.381  1.00  0.00           H  
HETATM  105  H41 UNL     1       2.755   5.221  -3.048  1.00  0.00           H  
HETATM  106  H42 UNL     1       3.044   4.501  -4.635  1.00  0.00           H  
HETATM  107  H43 UNL     1       2.252   2.301  -3.855  1.00  0.00           H  
HETATM  108  H44 UNL     1       1.955   2.949  -2.165  1.00  0.00           H  
HETATM  109  H45 UNL     1       0.472   4.636  -3.108  1.00  0.00           H  
HETATM  110  H46 UNL     1       0.670   3.948  -4.761  1.00  0.00           H  
HETATM  111  H47 UNL     1      -0.207   1.803  -3.982  1.00  0.00           H  
HETATM  112  H48 UNL     1      -0.494   2.496  -2.331  1.00  0.00           H  
HETATM  113  H49 UNL     1      -1.881   4.289  -3.331  1.00  0.00           H  
HETATM  114  H50 UNL     1      -1.625   3.530  -4.987  1.00  0.00           H  
HETATM  115  H51 UNL     1      -2.949   2.266  -2.523  1.00  0.00           H  
HETATM  116  H52 UNL     1      -2.776   1.473  -4.165  1.00  0.00           H  
HETATM  117  H53 UNL     1      -4.077   3.234  -5.220  1.00  0.00           H  
HETATM  118  H54 UNL     1      -4.378   4.064  -3.695  1.00  0.00           H  
HETATM  119  H55 UNL     1      -5.397   1.940  -2.751  1.00  0.00           H  
HETATM  120  H56 UNL     1      -5.185   1.202  -4.409  1.00  0.00           H  
HETATM  121  H57 UNL     1      -6.839   3.689  -3.737  1.00  0.00           H  
HETATM  122  H58 UNL     1      -7.512   2.042  -4.071  1.00  0.00           H  
HETATM  123  H59 UNL     1      -5.895   3.727  -6.003  1.00  0.00           H  
HETATM  124  H60 UNL     1      -6.470   2.082  -6.344  1.00  0.00           H  
HETATM  125  H61 UNL     1      -8.845   2.853  -6.029  1.00  0.00           H  
HETATM  126  H62 UNL     1      -8.023   3.734  -7.321  1.00  0.00           H  
HETATM  127  H63 UNL     1      -7.551   5.636  -5.848  1.00  0.00           H  
HETATM  128  H64 UNL     1      -8.311   4.833  -4.458  1.00  0.00           H  
HETATM  129  H65 UNL     1     -10.312   4.594  -6.352  1.00  0.00           H  
HETATM  130  H66 UNL     1     -10.172   5.980  -5.224  1.00  0.00           H  
HETATM  131  H67 UNL     1      -9.487   6.122  -6.892  1.00  0.00           H  
HETATM  132  H68 UNL     1       2.626   0.051   1.071  1.00  0.00           H  
HETATM  133  H69 UNL     1       4.182  -0.660   0.508  1.00  0.00           H  
HETATM  134  H70 UNL     1       3.876  -2.286  -0.743  1.00  0.00           H  
HETATM  135  H71 UNL     1       0.528  -2.617  -1.509  1.00  0.00           H  
HETATM  136  H72 UNL     1      -1.371  -2.330  -2.763  1.00  0.00           H  
HETATM  137  H73 UNL     1      -0.804   0.202  -1.752  1.00  0.00           H  
HETATM  138  H74 UNL     1      -3.426  -1.490  -1.961  1.00  0.00           H  
HETATM  139  H75 UNL     1      -3.625  -0.306  -0.105  1.00  0.00           H  
HETATM  140  H76 UNL     1      -3.210  -2.299   0.769  1.00  0.00           H  
HETATM  141  H77 UNL     1      -6.287  -2.103   1.743  1.00  0.00           H  
HETATM  142  H78 UNL     1      -4.749  -5.479   1.731  1.00  0.00           H  
HETATM  143  H79 UNL     1      -1.353  -4.102  -0.863  1.00  0.00           H  
HETATM  144  H80 UNL     1      -1.762  -3.928   1.963  1.00  0.00           H  
HETATM  145  H81 UNL     1       0.317  -2.955   0.834  1.00  0.00           H  
HETATM  146  H82 UNL     1      -1.368  -1.857   1.983  1.00  0.00           H  
CONECT    1    2   65   66   67
CONECT    2    3   68   69
CONECT    3    4   70   71
CONECT    4    5   72   73
CONECT    5    6   74   75
CONECT    6    7    7   76
CONECT    7    8   77
CONECT    8    9   78   79
CONECT    9   10   10   80
CONECT   10   11   81
CONECT   11   12   82   83
CONECT   12   13   13   84
CONECT   13   14   85
CONECT   14   15   86   87
CONECT   15   16   16   88
CONECT   16   17   89
CONECT   17   18   90   91
CONECT   18   19   92   93
CONECT   19   20   94   95
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   44   96
CONECT   24   25   97   98
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   99  100
CONECT   29   30  101  102
CONECT   30   31  103  104
CONECT   31   32  105  106
CONECT   32   33  107  108
CONECT   33   34  109  110
CONECT   34   35  111  112
CONECT   35   36  113  114
CONECT   36   37  115  116
CONECT   37   38  117  118
CONECT   38   39  119  120
CONECT   39   40  121  122
CONECT   40   41  123  124
CONECT   41   42  125  126
CONECT   42   43  127  128
CONECT   43  129  130  131
CONECT   44   45  132  133
CONECT   45   46
CONECT   46   47   47   48   49
CONECT   48  134
CONECT   49   50
CONECT   50   51   63  135
CONECT   51   52   53  136
CONECT   52  137
CONECT   53   54   55  138
CONECT   54  139
CONECT   55   56   61  140
CONECT   56   57
CONECT   57   58   58   59   60
CONECT   59  141
CONECT   60  142
CONECT   61   62   63  143
CONECT   62  144
CONECT   63   64  145
CONECT   64  146
END
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SMILES for HMDB0256467 (phosphatidylinositol-4-phosphate)

CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
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INCHI for HMDB0256467 (phosphatidylinositol-4-phosphate)

InChI=1S/C46H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)60-38(36-58-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-59-64(56,57)62-46-43(51)41(49)45(42(50)44(46)52)61-63(53,54)55/h11,13,17,19,21,23,27,29,38,41-46,49-52H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,56,57)(H2,53,54,55)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Phosphatidylinositol-4-phosphoric acidGenerator
{[4-({[3-(heptadecanoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5,6-tetrahydroxycyclohexyl]oxy}phosphonateHMDB
Chemical FormulaC46H82O16P2
Average Molecular Weight953.094
Monoisotopic Molecular Weight952.507810556
IUPAC Name{[4-({[3-(heptadecanoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,3,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
Traditional Name(4-{[3-(heptadecanoyloxy)-2-(icosa-5,8,11,14-tetraenoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,3,5,6-tetrahydroxycyclohexyl)oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(OP(O)(O)=O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
InChI Identifier
InChI=1S/C46H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)60-38(36-58-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-59-64(56,57)62-46-43(51)41(49)45(42(50)44(46)52)61-63(53,54)55/h11,13,17,19,21,23,27,29,38,41-46,49-52H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,56,57)(H2,53,54,55)
InChI KeyWSLBJQQQZZTFBA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositol phosphates
Direct ParentGlycerophosphoinositol phosphates
Alternative Parents
Substituents
  • Glycerophosphoinositol phosphate
  • Diacylglycerophosphoinositol
  • Glycerophosphoinositol
  • Inositol phosphate
  • Cyclohexanol
  • Fatty acid ester
  • Dialkyl phosphate
  • Monoalkyl phosphate
  • Cyclitol or derivatives
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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
logP6.65ALOGPS
logP9.65ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area256.04 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity248.91 m³·mol⁻¹ChemAxon
Polarizability105.45 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+301.17230932474
DeepCCS[M-H]-299.34830932474
DeepCCS[M-2H]-332.5930932474
DeepCCS[M+Na]+306.77830932474

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, 2022.8.81 minutes32390414
Predicted by Siyang on May 30, 202224.123 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.92 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4973.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid169.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid301.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid204.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid819.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1337.6 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 Acid962.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)589.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2451.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1124.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2244.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid957.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid644.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate246.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA159.8 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound85036858
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details
1. Transmembrane protein 55A
General function:
Involved in hydrolase activity
Specific function:
Catalyzes the hydrolysis of the 4-position phosphate of phosphatidylinositol 4,5-bisphosphate. Does not hydrolyze phosphatidylinositol 3,4,5-trisphosphate, phosphatidylinositol 3,4-bisphosphate, inositol 3,5-bisphosphate, inositol 3,4-bisphosphate, phosphatidylinositol 5-monophosphate, phosphatidylinositol 4-monophosphate and phosphatidylinositol 3-monophosphate.
Gene Name:
TMEM55A
Uniprot ID:
Q8N4L2
Molecular weight:
28080.62
Enzyme Details
2. Transmembrane protein 55B
General function:
Involved in hydrolase activity
Specific function:
Catalyzes the hydrolysis of the 4-position phosphate of phosphatidylinositol 4,5-bisphosphate. Does not hydrolyze phosphatidylinositol 3,4,5-trisphosphate, phosphatidylinositol 3,4-bisphosphate, inositol 3,5-bisphosphate, inositol 3,4-bisphosphate, phosphatidylinositol 5-monophosphate, phosphatidylinositol 4-monophosphate and phosphatidylinositol 3-monophosphate.
Gene Name:
TMEM55B
Uniprot ID:
Q86T03
Molecular weight:
30185.125