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Showing metabocard for PIP(18:0/16:2(9Z,12Z)) (HMDB0009948)

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enzymes (80) Show 80 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-12 02:02:31 UTC
Update Date2022-11-30 19:03:44 UTC
HMDB IDHMDB0009948
Secondary Accession Numbers
  • HMDB09948
Metabolite Identification
Common NamePIP(18:0/16:2(9Z,12Z))
DescriptionPIP(18:0/16:2(9Z,12Z)) is a phosphatidylinositol phosphate. Phosphatidylinositol phosphates are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to a phosphorylated inositol (hexahydroxycyclohexane). Phosphatidylinositol phosphates are generated from phosphatidylinositols, which are phosphorylated by a number of different kinases that place the phosphate moiety on positions 4 and 5 of the inositol ring, although position 3 can also be phosphorylated. Phosphatidylinositols phosphates 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 18 and 20 carbons are the most common. PIP(18:0/16:2(9Z,12Z)), in particular, consists of one chain of stearic acid at the C-1 position and one chain of (9Z,12Z-hexadecadienoate) at the C-2 position. The stearic acid moiety is derived from animal fats, coco butter and sesame oil, while the (9Z,12Z-hexadecadienoate) moiety is derived from fish oils. The most important phosphatidylinositol phosphate in both quantitative and biological terms is phosphatidylinositol 4-phosphate. Phosphatidylinositol and the phosphatidylinositol phosphates are the main source of diacylglycerols that serve as signaling molecules, via the action of phospholipase C enzymes. Phosphatidylinositols phosphates are usually present at low levels only in tissues, typically at about 1 to 3% of the concentration of phosphatidylinositol.
Structure
Data?1582752766
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0009948 (PIP(18:0/16:2(9Z,12Z)))


  Mrv0541 02241200132D          

 62 62  0  0  1  0            999 V2000
   18.0035   -3.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4173   -2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4172   -2.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7550   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4682   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1827   -2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8972   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6116   -2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3261   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0406   -2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7537   -2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3248   -2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6102   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8958   -2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1813   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668   -2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378   -2.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233   -3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5382   -3.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1708   -2.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7436   -2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6750   -2.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0140   -3.4513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   22.6034   -2.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8487   -3.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4289   -2.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2759   -2.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4547   -1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8715   -2.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2488   -3.1348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6261   -2.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4942   -3.1348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1169   -2.7753    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.9647   -3.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7236   -3.8632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8204   -3.9242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.8374   -3.5202    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   26.8374   -4.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4618   -3.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5312   -3.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6292   -3.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1765   -4.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1764   -4.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -3.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9848   -4.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6195   -3.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2542   -4.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3486   -4.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8014   -4.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834   -4.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5305   -4.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9147   -4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2002   -3.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4857   -4.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0567   -4.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2450   -3.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
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  6  5  1  0  0  0  0
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  4 10  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
  2  4  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  1  0  0  0
 21 26  1  1  0  0  0
 27 21  1  0  0  0  0
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 29 25  1  0  0  0  0
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 26 32  1  0  0  0  0
 34 33  1  0  0  0  0
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 37 27  1  0  0  0  0
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 61 60  1  0  0  0  0
 62 61  1  0  0  0  0
 56 62  1  0  0  0  0
M  END
Download

3D MOL for HMDB0009948 (PIP(18:0/16:2(9Z,12Z)))

HMDB0009948
     RDKit          3D
PIP(18:0/16:2(9Z,12Z))
141141  0  0  0  0  0  0  0  0999 V2000
   -5.1848   -0.5819    4.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8228   -2.0519    4.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940   -2.3100    5.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1268   -3.7189    5.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0154   -4.1235    4.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9510   -3.2953    3.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029   -3.5209    4.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -4.0178    4.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -4.4533    2.8458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -5.9388    2.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2025   -6.5260    1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -6.2554    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305   -6.9697   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -6.9387   -1.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -5.7608   -2.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7896   -4.6689   -1.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491   -4.5204   -0.6530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -3.5813   -2.6303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396   -2.4662   -2.0552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4844   -2.6736   -2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666   -1.5372   -1.4747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578   -0.8937   -0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638   -1.3453    0.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5836    0.3147    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9170    0.8402    1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    1.4274    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    1.8434    2.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5745    2.5435    2.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1790    2.8835    3.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283    1.7617    4.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    0.8845    3.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5755    0.3287    2.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -0.6670    1.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -0.2308    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    0.9461    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3113    1.0449   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    2.3630   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    2.6351   -2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3948    2.7191   -2.5482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6454    3.8366   -1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -1.1548   -2.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709   -1.1512   -4.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409    0.2694   -4.8487 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.1735    0.9178   -5.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -0.0562   -6.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9338    1.4322   -4.0619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6688    2.6108   -3.7933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7088    2.8824   -2.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607    2.8251   -1.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    4.2160   -2.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    4.2216   -2.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    5.2967   -2.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712    6.5251   -2.4849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383    5.0847   -4.1132 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1515    5.6328   -4.3360 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0116    6.9049   -5.4243 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.0042    6.3628   -6.8469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4047    7.7765   -5.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    7.9786   -5.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    3.7288   -4.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696    3.7762   -5.8505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6428   -0.2439    3.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986   -0.3081    5.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2072   -0.0102    4.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7592   -2.3341    3.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6433   -2.6560    4.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   -1.6765    4.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6939   -2.0257    6.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290   -4.4538    5.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -5.2131    4.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1383   -2.1972    4.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -3.5938    2.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -3.2427    5.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2846   -4.1398    4.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278   -4.3109    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224   -3.9506    2.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -6.0952    3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1417   -6.5234    3.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -6.1751    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2199   -7.6381    1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -5.1447    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -6.4574    1.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -8.0778   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2906   -6.7476   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -7.8095   -2.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7164   -7.3956   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154   -5.3725   -3.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -6.0763   -3.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0009948 (PIP(18:0/16:2(9Z,12Z)))


  Mrv0541 02241200132D          

 62 62  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0009948

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h8,10,14,16,35,38-43,46-49H,3-7,9,11-13,15,17-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b10-8-,16-14-/t35-,38?,39?,40?,41?,42-,43+/m1/s1

> <INCHI_KEY>
RRZYOTAEGFUXJE-ZWOKQJHSSA-N

> <FORMULA>
C43H80O16P2

> <MOLECULAR_WEIGHT>
915.0332

> <EXACT_MASS>
914.492159536

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
102.3996387247624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,3S)-3-({[(2R)-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.19

> <JCHEM_LOGP>
9.035783875333333

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9166523982543264

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498311691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
232.87590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S)-3-{[(2R)-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0009948 (PIP(18:0/16:2(9Z,12Z)))

HMDB0009948
     RDKit          3D
PIP(18:0/16:2(9Z,12Z))
141141  0  0  0  0  0  0  0  0999 V2000
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M  END
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PDB for HMDB0009948 (PIP(18:0/16:2(9Z,12Z)))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   17  C   UNK     0      13.938  -5.218   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.604  -5.988   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.271  -5.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.937  -5.988   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      42.071  -6.341   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.252  -4.405   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.188  -5.159   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      47.927  -4.389   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      46.693  -6.442   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      43.774  -5.639   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      41.034  -5.724   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      42.193  -5.008   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      48.251  -5.923   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      49.334  -4.893   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      47.182  -3.847   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      43.782  -3.620   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      37.093  -5.181   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      35.931  -5.852   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      34.769  -5.181   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      38.256  -5.852   0.000  0.00  0.00           O+0
HETATM   37  P   UNK     0      39.418  -5.181   0.000  0.00  0.00           P+0
HETATM   38  O   UNK     0      39.134  -6.748   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      39.443  -3.613   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      34.951  -7.211   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0      36.998  -7.325   0.000  0.00  0.00           H+0
HETATM   42  P   UNK     0      50.096  -6.571   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0      50.096  -8.093   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      51.262  -5.632   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      51.392  -6.652   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      32.908  -7.211   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.929  -7.801   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      33.929  -8.981   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      15.587  -7.394   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.772  -8.078   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.956  -7.394   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.141  -8.078   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      21.184  -7.488   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.163  -8.078   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.369  -8.172   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      23.390  -8.172   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      31.574  -7.981   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      30.240  -7.211   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      28.907  -7.981   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      27.573  -7.211   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      26.239  -7.981   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      24.724  -7.402   0.000  0.00  0.00           C+0
CONECT    1    2   35                                                       
CONECT    2    3    1    4                                                  
CONECT    3    2                                                            
CONECT    4   10    2                                                       
CONECT    5    6   11                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    5   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                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   22   26   27                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   21   32                                                  
CONECT   27   21   37                                                       
CONECT   28   22                                                            
CONECT   29   25   42                                                       
CONECT   30   24                                                            
CONECT   31   23                                                            
CONECT   32   26                                                            
CONECT   33   34   36                                                       
CONECT   34   33   35   40   41                                             
CONECT   35   34    1                                                       
CONECT   36   33   37                                                       
CONECT   37   36   38   39   27                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   34   47                                                       
CONECT   41   34                                                            
CONECT   42   29   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
CONECT   46   47   57                                                       
CONECT   47   40   48   46                                                  
CONECT   48   47                                                            
CONECT   49   50                                                            
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   54                                                       
CONECT   53   54   55                                                       
CONECT   54   53   52                                                       
CONECT   55   53   56                                                       
CONECT   56   55   62                                                       
CONECT   57   46   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   56                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  124    0
END
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3D PDB for HMDB0009948 (PIP(18:0/16:2(9Z,12Z)))

COMPND    HMDB0009948
HETATM    1  C1  UNL     1      -5.185  -0.582   4.480  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.823  -2.052   4.418  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.494  -2.310   5.140  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.127  -3.719   5.105  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.015  -4.123   4.576  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.951  -3.295   3.938  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.303  -3.521   4.703  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.408  -4.018   4.237  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.624  -4.453   2.846  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.932  -5.939   2.812  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.203  -6.526   1.489  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.028  -6.255   0.513  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.230  -6.970  -0.761  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.251  -6.939  -1.835  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.146  -5.761  -2.596  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.790  -4.669  -1.879  1.00  0.00           C  
HETATM   17  O1  UNL     1      -0.949  -4.520  -0.653  1.00  0.00           O  
HETATM   18  O2  UNL     1      -1.338  -3.581  -2.630  1.00  0.00           O  
HETATM   19  C17 UNL     1      -1.940  -2.466  -2.055  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.484  -2.674  -2.009  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.067  -1.537  -1.475  1.00  0.00           O  
HETATM   22  C19 UNL     1      -3.858  -0.894  -0.304  1.00  0.00           C  
HETATM   23  O4  UNL     1      -2.964  -1.345   0.473  1.00  0.00           O  
HETATM   24  C20 UNL     1      -4.584   0.315   0.191  1.00  0.00           C  
HETATM   25  C21 UNL     1      -3.917   0.840   1.437  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.541   1.427   1.194  1.00  0.00           C  
HETATM   27  C23 UNL     1      -1.895   1.843   2.495  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.575   2.544   2.149  1.00  0.00           C  
HETATM   29  C25 UNL     1       0.179   2.883   3.387  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.628   1.762   4.237  1.00  0.00           C  
HETATM   31  C27 UNL     1       1.732   0.884   3.769  1.00  0.00           C  
HETATM   32  C28 UNL     1       1.576   0.329   2.423  1.00  0.00           C  
HETATM   33  C29 UNL     1       2.619  -0.667   1.986  1.00  0.00           C  
HETATM   34  C30 UNL     1       4.015  -0.231   2.018  1.00  0.00           C  
HETATM   35  C31 UNL     1       4.481   0.946   1.304  1.00  0.00           C  
HETATM   36  C32 UNL     1       4.311   1.045  -0.167  1.00  0.00           C  
HETATM   37  C33 UNL     1       4.922   2.363  -0.598  1.00  0.00           C  
HETATM   38  C34 UNL     1       4.824   2.635  -2.069  1.00  0.00           C  
HETATM   39  C35 UNL     1       3.395   2.719  -2.548  1.00  0.00           C  
HETATM   40  C36 UNL     1       2.645   3.837  -1.830  1.00  0.00           C  
HETATM   41  C37 UNL     1      -1.652  -1.155  -2.688  1.00  0.00           C  
HETATM   42  O5  UNL     1      -2.071  -1.151  -4.039  1.00  0.00           O  
HETATM   43  P1  UNL     1      -1.841   0.269  -4.849  1.00  0.00           P  
HETATM   44  O6  UNL     1      -3.174   0.918  -5.253  1.00  0.00           O  
HETATM   45  O7  UNL     1      -1.040  -0.056  -6.324  1.00  0.00           O  
HETATM   46  O8  UNL     1      -0.934   1.432  -4.062  1.00  0.00           O  
HETATM   47  C38 UNL     1      -1.669   2.611  -3.793  1.00  0.00           C  
HETATM   48  C39 UNL     1      -1.709   2.882  -2.326  1.00  0.00           C  
HETATM   49  O9  UNL     1      -0.461   2.825  -1.708  1.00  0.00           O  
HETATM   50  C40 UNL     1      -2.354   4.216  -2.096  1.00  0.00           C  
HETATM   51  O10 UNL     1      -3.600   4.222  -2.760  1.00  0.00           O  
HETATM   52  C41 UNL     1      -1.526   5.297  -2.696  1.00  0.00           C  
HETATM   53  O11 UNL     1      -2.171   6.525  -2.485  1.00  0.00           O  
HETATM   54  C42 UNL     1      -1.138   5.085  -4.113  1.00  0.00           C  
HETATM   55  O12 UNL     1       0.151   5.633  -4.336  1.00  0.00           O  
HETATM   56  P2  UNL     1       0.012   6.905  -5.424  1.00  0.00           P  
HETATM   57  O13 UNL     1       0.004   6.363  -6.847  1.00  0.00           O  
HETATM   58  O14 UNL     1      -1.405   7.777  -5.229  1.00  0.00           O  
HETATM   59  O15 UNL     1       1.309   7.979  -5.317  1.00  0.00           O  
HETATM   60  C43 UNL     1      -1.270   3.729  -4.678  1.00  0.00           C  
HETATM   61  O16 UNL     1      -2.070   3.776  -5.850  1.00  0.00           O  
HETATM   62  H1  UNL     1      -5.643  -0.244   3.512  1.00  0.00           H  
HETATM   63  H2  UNL     1      -5.799  -0.308   5.344  1.00  0.00           H  
HETATM   64  H3  UNL     1      -4.207  -0.010   4.524  1.00  0.00           H  
HETATM   65  H4  UNL     1      -4.759  -2.334   3.340  1.00  0.00           H  
HETATM   66  H5  UNL     1      -5.643  -2.656   4.865  1.00  0.00           H  
HETATM   67  H6  UNL     1      -2.770  -1.676   4.659  1.00  0.00           H  
HETATM   68  H7  UNL     1      -3.694  -2.026   6.210  1.00  0.00           H  
HETATM   69  H8  UNL     1      -3.829  -4.454   5.544  1.00  0.00           H  
HETATM   70  H9  UNL     1      -1.828  -5.213   4.601  1.00  0.00           H  
HETATM   71  H10 UNL     1      -1.138  -2.197   4.008  1.00  0.00           H  
HETATM   72  H11 UNL     1      -0.831  -3.594   2.888  1.00  0.00           H  
HETATM   73  H12 UNL     1       0.306  -3.243   5.774  1.00  0.00           H  
HETATM   74  H13 UNL     1       2.285  -4.140   4.901  1.00  0.00           H  
HETATM   75  H14 UNL     1       0.728  -4.311   2.244  1.00  0.00           H  
HETATM   76  H15 UNL     1       2.522  -3.951   2.411  1.00  0.00           H  
HETATM   77  H16 UNL     1       2.858  -6.095   3.446  1.00  0.00           H  
HETATM   78  H17 UNL     1       1.142  -6.523   3.356  1.00  0.00           H  
HETATM   79  H18 UNL     1       3.153  -6.175   1.066  1.00  0.00           H  
HETATM   80  H19 UNL     1       2.220  -7.638   1.594  1.00  0.00           H  
HETATM   81  H20 UNL     1       1.218  -5.145   0.300  1.00  0.00           H  
HETATM   82  H21 UNL     1       0.116  -6.457   1.046  1.00  0.00           H  
HETATM   83  H22 UNL     1       1.368  -8.078  -0.460  1.00  0.00           H  
HETATM   84  H23 UNL     1       2.291  -6.748  -1.134  1.00  0.00           H  
HETATM   85  H24 UNL     1       0.465  -7.810  -2.591  1.00  0.00           H  
HETATM   86  H25 UNL     1      -0.716  -7.396  -1.368  1.00  0.00           H  
HETATM   87  H26 UNL     1       0.815  -5.372  -3.120  1.00  0.00           H  
HETATM   88  H27 UNL     1      -0.804  -6.076  -3.494  1.00  0.00           H  
HETATM   89  H28 UNL     1      -1.710  -2.456  -0.977  1.00  0.00           H  
HETATM   90  H29 UNL     1      -3.834  -2.746  -3.075  1.00  0.00           H  
HETATM   91  H30 UNL     1      -3.690  -3.582  -1.440  1.00  0.00           H  
HETATM   92  H31 UNL     1      -5.635   0.056   0.357  1.00  0.00           H  
HETATM   93  H32 UNL     1      -4.567   1.118  -0.584  1.00  0.00           H  
HETATM   94  H33 UNL     1      -4.555   1.499   2.038  1.00  0.00           H  
HETATM   95  H34 UNL     1      -3.704  -0.048   2.122  1.00  0.00           H  
HETATM   96  H35 UNL     1      -2.627   2.289   0.495  1.00  0.00           H  
HETATM   97  H36 UNL     1      -1.866   0.691   0.723  1.00  0.00           H  
HETATM   98  H37 UNL     1      -2.565   2.505   3.052  1.00  0.00           H  
HETATM   99  H38 UNL     1      -1.591   0.921   3.032  1.00  0.00           H  
HETATM  100  H39 UNL     1      -0.967   3.580   1.784  1.00  0.00           H  
HETATM  101  H40 UNL     1      -0.085   2.167   1.276  1.00  0.00           H  
HETATM  102  H41 UNL     1       1.092   3.451   3.053  1.00  0.00           H  
HETATM  103  H42 UNL     1      -0.412   3.640   3.950  1.00  0.00           H  
HETATM  104  H43 UNL     1       1.016   2.249   5.200  1.00  0.00           H  
HETATM  105  H44 UNL     1      -0.230   1.149   4.637  1.00  0.00           H  
HETATM  106  H45 UNL     1       2.658   1.558   3.791  1.00  0.00           H  
HETATM  107  H46 UNL     1       1.899   0.102   4.564  1.00  0.00           H  
HETATM  108  H47 UNL     1       0.582  -0.044   2.221  1.00  0.00           H  
HETATM  109  H48 UNL     1       1.703   1.251   1.727  1.00  0.00           H  
HETATM  110  H49 UNL     1       2.519  -1.549   2.653  1.00  0.00           H  
HETATM  111  H50 UNL     1       2.295  -1.032   0.972  1.00  0.00           H  
HETATM  112  H51 UNL     1       4.333  -0.163   3.100  1.00  0.00           H  
HETATM  113  H52 UNL     1       4.628  -1.130   1.666  1.00  0.00           H  
HETATM  114  H53 UNL     1       4.085   1.884   1.806  1.00  0.00           H  
HETATM  115  H54 UNL     1       5.593   1.053   1.504  1.00  0.00           H  
HETATM  116  H55 UNL     1       3.272   1.006  -0.517  1.00  0.00           H  
HETATM  117  H56 UNL     1       4.846   0.237  -0.716  1.00  0.00           H  
HETATM  118  H57 UNL     1       5.996   2.423  -0.272  1.00  0.00           H  
HETATM  119  H58 UNL     1       4.410   3.203  -0.078  1.00  0.00           H  
HETATM  120  H59 UNL     1       5.311   1.820  -2.672  1.00  0.00           H  
HETATM  121  H60 UNL     1       5.358   3.603  -2.297  1.00  0.00           H  
HETATM  122  H61 UNL     1       2.901   1.759  -2.361  1.00  0.00           H  
HETATM  123  H62 UNL     1       3.364   2.889  -3.663  1.00  0.00           H  
HETATM  124  H63 UNL     1       2.092   3.419  -0.958  1.00  0.00           H  
HETATM  125  H64 UNL     1       3.418   4.577  -1.473  1.00  0.00           H  
HETATM  126  H65 UNL     1       1.905   4.286  -2.508  1.00  0.00           H  
HETATM  127  H66 UNL     1      -0.556  -0.992  -2.662  1.00  0.00           H  
HETATM  128  H67 UNL     1      -2.211  -0.341  -2.200  1.00  0.00           H  
HETATM  129  H68 UNL     1      -1.134   0.724  -6.933  1.00  0.00           H  
HETATM  130  H69 UNL     1      -2.731   2.346  -4.084  1.00  0.00           H  
HETATM  131  H70 UNL     1      -2.333   2.092  -1.855  1.00  0.00           H  
HETATM  132  H71 UNL     1       0.121   2.147  -2.145  1.00  0.00           H  
HETATM  133  H72 UNL     1      -2.506   4.325  -1.005  1.00  0.00           H  
HETATM  134  H73 UNL     1      -4.307   3.986  -2.109  1.00  0.00           H  
HETATM  135  H74 UNL     1      -0.575   5.360  -2.091  1.00  0.00           H  
HETATM  136  H75 UNL     1      -1.921   6.906  -1.592  1.00  0.00           H  
HETATM  137  H76 UNL     1      -1.830   5.751  -4.716  1.00  0.00           H  
HETATM  138  H77 UNL     1      -1.251   8.526  -4.624  1.00  0.00           H  
HETATM  139  H78 UNL     1       1.231   8.634  -4.590  1.00  0.00           H  
HETATM  140  H79 UNL     1      -0.243   3.459  -5.096  1.00  0.00           H  
HETATM  141  H80 UNL     1      -2.097   4.698  -6.207  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5    5   69
CONECT    5    6   70
CONECT    6    7   71   72
CONECT    7    8    8   73
CONECT    8    9   74
CONECT    9   10   75   76
CONECT   10   11   77   78
CONECT   11   12   79   80
CONECT   12   13   81   82
CONECT   13   14   83   84
CONECT   14   15   85   86
CONECT   15   16   87   88
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   41   89
CONECT   20   21   90   91
CONECT   21   22
CONECT   22   23   23   24
CONECT   24   25   92   93
CONECT   25   26   94   95
CONECT   26   27   96   97
CONECT   27   28   98   99
CONECT   28   29  100  101
CONECT   29   30  102  103
CONECT   30   31  104  105
CONECT   31   32  106  107
CONECT   32   33  108  109
CONECT   33   34  110  111
CONECT   34   35  112  113
CONECT   35   36  114  115
CONECT   36   37  116  117
CONECT   37   38  118  119
CONECT   38   39  120  121
CONECT   39   40  122  123
CONECT   40  124  125  126
CONECT   41   42  127  128
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  129
CONECT   46   47
CONECT   47   48   60  130
CONECT   48   49   50  131
CONECT   49  132
CONECT   50   51   52  133
CONECT   51  134
CONECT   52   53   54  135
CONECT   53  136
CONECT   54   55   60  137
CONECT   55   56
CONECT   56   57   57   58   59
CONECT   58  138
CONECT   59  139
CONECT   60   61  140
CONECT   61  141
END
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SMILES for HMDB0009948 (PIP(18:0/16:2(9Z,12Z)))

CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC
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INCHI for HMDB0009948 (PIP(18:0/16:2(9Z,12Z)))

InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h8,10,14,16,35,38-43,46-49H,3-7,9,11-13,15,17-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b10-8-,16-14-/t35-,38?,39?,40?,41?,42-,43+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-octadecanoyl-2-(9Z,12Z-hexadecadienoate)-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)Lipid Annotator, HMDB
PIP(18:0/16:2)Lipid Annotator, HMDB
Phosphatidylinositol Phosphate(34:2)Lipid Annotator, HMDB
1-stearoyl-2-(9Z,12Z-hexadecadienoate)-sn-glycero-3-phosphoinositol-phosphateLipid Annotator, HMDB
Phosphatidylinositol Phosphate(18:0/16:2)Lipid Annotator, HMDB
PIP(18:0/16:2(9Z,12Z))Lipid Annotator
PIP[3'](18:0/16:2(9Z,12Z))Lipid Annotator, HMDB
1-octadecanoyl-2-(9Z,12Z-hexadecadienoate)-sn-glycero-3-phosphoinositol-phosphateLipid Annotator, HMDB
PIP(34:2)Lipid Annotator, HMDB
1-Octadecanoyl-2-(9Z,12Z-hexadecadienoateHMDB
1-Octadecanoyl-2-(9Z,12Z-hexadecadienoic acidHMDB
1-Phosphatidyl-1D-myo-inositol-4-phosphateHMDB
1-Stearoyl-2-(9Z,12Z-hexadecadienoateHMDB
1-Stearoyl-2-(9Z,12Z-hexadecadienoic acidHMDB
Phosphatidylinositol phosphate(18:0/16:2n4)HMDB
Phosphatidylinositol phosphate(18:0/16:2W4)HMDB
PIP(18:0/16:2n4)HMDB
PIP(18:0/16:2W4)HMDB
{[(1R,3S)-3-({[(2R)-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonateGenerator, HMDB
Chemical FormulaC43H80O16P2
Average Molecular Weight915.0332
Monoisotopic Molecular Weight914.492159536
IUPAC Name{[(1R,3S)-3-({[(2R)-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,3S)-3-{[(2R)-2-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-3-(octadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@]([H])(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCCCCC\C=C/C\C=C/CCC
InChI Identifier
InChI=1S/C43H80O16P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)55-33-35(57-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h8,10,14,16,35,38-43,46-49H,3-7,9,11-13,15,17-34H2,1-2H3,(H,53,54)(H2,50,51,52)/b10-8-,16-14-/t35-,38?,39?,40?,41?,42-,43+/m1/s1
InChI KeyRRZYOTAEGFUXJE-ZWOKQJHSSA-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 effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.011 g/LALOGPS
logP6.19ALOGPS
logP9.04ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area256.04 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity232.88 m³·mol⁻¹ChemAxon
Polarizability102.4 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]+282.25930932474
DeepCCS[M-H]-280.43430932474
DeepCCS[M-2H]-314.37930932474
DeepCCS[M+Na]+288.15530932474
AllCCS[M+H]+301.032859911
AllCCS[M+H-H2O]+301.432859911
AllCCS[M+NH4]+300.632859911
AllCCS[M+Na]+300.532859911
AllCCS[M-H]-300.432859911
AllCCS[M+Na-2H]-306.732859911
AllCCS[M+HCOO]-313.532859911

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. 9.45 minutes32390414
Predicted by Siyang on May 30, 202221.4295 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.07 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid119.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4522.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid156.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid294.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid195.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid783.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1141.2 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 Acid952.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)673.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2147.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1028.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2032.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid847.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid613.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate210.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA121.3 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water9.0 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/16:2(9Z,12Z)) 10V, Negative-QTOFsplash10-03di-0000000009-4f8feb96189f9f6bafa52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/16:2(9Z,12Z)) 20V, Negative-QTOFsplash10-03gi-7093108005-e0b4b3a268ec77789f432021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/16:2(9Z,12Z)) 40V, Negative-QTOFsplash10-004i-9021000010-b92664edcc31e600c8dd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/16:2(9Z,12Z)) 10V, Positive-QTOFsplash10-014i-5100020069-a17ed2e2c4fdc5c62d322021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/16:2(9Z,12Z)) 20V, Positive-QTOFsplash10-0693-9132040282-ac4cba30fea968940a1a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(18:0/16:2(9Z,12Z)) 40V, Positive-QTOFsplash10-00dm-2948201000-ad26510e012e183d31b72021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • All Tissues
  • Brain
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24767829
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480143
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 80 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-1
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB1
Uniprot ID:
Q9NQ66
Molecular weight:
138565.805
Enzyme Details
2. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-4
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. This form has a role in retina signal transduction.
Gene Name:
PLCB4
Uniprot ID:
Q15147
Molecular weight:
136105.065
Enzyme Details
3. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-2
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB2
Uniprot ID:
Q00722
Molecular weight:
134023.21
Enzyme Details
4. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase beta-3
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes.
Gene Name:
PLCB3
Uniprot ID:
Q01970
Molecular weight:
138797.725
Enzyme Details
5. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-2
General function:
Involved in phosphoinositide phospholipase C activity
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. It is a crucial enzyme in transmembrane signaling.
Gene Name:
PLCG2
Uniprot ID:
P16885
Molecular weight:
147868.67
Enzyme Details
6. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1
General function:
Involved in calcium ion binding
Specific function:
Mediates the production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3). Plays an important role in the regulation of intracellular signaling cascades. Becomes activated in response to ligand-mediated activation of receptor-type tyrosine kinases, such as PDGFRA, PDGFRB, FGFR1, FGFR2, FGFR3 and FGFR4. Plays a role in actin reorganization and cell migration.
Gene Name:
PLCG1
Uniprot ID:
P19174
Molecular weight:
148658.92
Enzyme Details
7. 1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase delta-1
General function:
Involved in calcium ion binding
Specific function:
The production of the second messenger molecules diacylglycerol (DAG) and inositol 1,4,5-trisphosphate (IP3) is mediated by activated phosphatidylinositol-specific phospholipase C enzymes. Essential for trophoblast and placental development.
Gene Name:
PLCD1
Uniprot ID:
P51178
Molecular weight:
88134.23
Enzyme Details
8. N-acetylglucosaminyl-phosphatidylinositol de-N-acetylase
General function:
Involved in N-acetylglucosaminylphosphatidylinositol de
Specific function:
Involved in the second step of GPI biosynthesis. De-N-acetylation of N-acetylglucosaminyl-phosphatidylinositol.
Gene Name:
PIGL
Uniprot ID:
Q9Y2B2
Molecular weight:
28530.965
Enzyme Details
9. Phosphatidylinositol N-acetylglucosaminyltransferase subunit Q
General function:
Involved in phosphatidylinositol N-acetylglucosaminyltransferase activity
Specific function:
Part of the complex catalyzing the transfer of N-acetylglucosamine from UDP-N-acetylglucosamine to phosphatidylinositol, the first step of GPI biosynthesis.
Gene Name:
PIGQ
Uniprot ID:
Q9BRB3
Molecular weight:
65343.25
Enzyme Details
10. Phosphatidylinositol N-acetylglucosaminyltransferase subunit A
General function:
Involved in biosynthetic process
Specific function:
Necessary for the synthesis of N-acetylglucosaminyl-phosphatidylinositol, the very early intermediate in GPI-anchor biosynthesis.
Gene Name:
PIGA
Uniprot ID:
P37287
Molecular weight:
54126.065

Only showing the first 10 proteins. There are 80 proteins in total.

Show all enzymes and transporters