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Showing metabocard for PIP(16:2(9Z,12Z)/16:0) (HMDB0009943)

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enzymes (80) Show 80 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2008-09-12 02:02:26 UTC
Update Date2022-11-30 19:03:44 UTC
HMDB IDHMDB0009943
Secondary Accession Numbers
  • HMDB09943
Metabolite Identification
Common NamePIP(16:2(9Z,12Z)/16:0)
DescriptionPIP(16:2(9Z,12Z)/16:0) 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(16:2(9Z,12Z)/16:0), in particular, consists of one chain of (9Z,12Z-hexadecadienoate) at the C-1 position and one chain of palmitic acid at the C-2 position. The (9Z,12Z-hexadecadienoate) moiety is derived from fish oils, while the palmitic acid moiety is derived from fish oils, milk fats, vegetable oils and animal fats. 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?1582752765
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0009943 (PIP(16:2(9Z,12Z)/16:0))


  Mrv0541 02241200122D          

 60 60  0  0  1  0            999 V2000
   22.5370   -8.0815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2620   -6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0647   -7.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1321   -6.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3746   -8.1442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5821   -7.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9000   -7.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6117   -7.2632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0131   -7.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7774   -7.2527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6746   -6.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5873   -6.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7590   -8.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0453   -8.5269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3316   -8.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4727   -8.5269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1863   -8.1148    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.5984   -8.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7743   -7.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5119   -9.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.3749   -7.7659    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   27.6830   -6.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7487   -8.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4484   -8.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6565   -8.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.7986   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5131   -8.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2275   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.9420   -7.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5184   -9.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868   -9.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8013   -9.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -9.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2302   -9.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9447   -9.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0882   -9.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8026   -9.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.9460   -9.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6606   -9.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3750   -9.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0895   -9.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8040   -9.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8040  -10.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6551   -8.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9406   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2262   -8.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5116   -8.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7972   -8.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7166   -7.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8952   -8.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  1  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
  3 11  1  0  0  0  0
  6 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17  7  1  0  0  0  0
 14 20  1  1  0  0  0
 21  9  1  0  0  0  0
 21 22  2  0  0  0  0
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 25 15  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
 31 32  2  0  0  0  0
 14 33  1  6  0  0  0
 34 35  1  0  0  0  0
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 58 57  1  0  0  0  0
 56 58  2  0  0  0  0
 59 57  1  0  0  0  0
 60 59  1  0  0  0  0
M  END
Download

3D MOL for HMDB0009943 (PIP(16:2(9Z,12Z)/16:0))

HMDB0009943
     RDKit          3D
PIP(16:2(9Z,12Z)/16:0)
135135  0  0  0  0  0  0  0  0999 V2000
    3.5711    6.5272   -8.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    5.0367   -8.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    4.3661   -8.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.7059   -8.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    3.8082   -7.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    2.3347   -7.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    1.9406   -5.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    1.0773   -5.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    0.3897   -5.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    0.6933   -4.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8175    0.0033   -4.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218    0.2631   -3.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2668    1.7200   -3.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3546    1.9455   -2.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650    1.4594   -1.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794    2.1816   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4523    3.2741   -1.5137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    1.7352    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    2.5047    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633    1.9030    1.4657 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1334    0.8099    0.8138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    0.4318    1.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -0.7198    0.7537 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.1771   -2.0516    0.8759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -0.2577   -0.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074   -0.8548    1.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    0.2501    1.0137 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5223    0.9987    2.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    2.3452    2.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    0.9969    2.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6891    1.8712    1.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980   -0.4039    2.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715   -0.5658    2.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5975   -0.4829    0.8463 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0278   -1.7878    0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5832   -1.7894   -0.1086 P   0  0  0  0  0  5  0  0  0  0  0  0
    9.2693   -3.1198    0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5385   -1.4916   -1.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5305   -0.5648    0.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302   -0.1302    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    0.8562   -0.8037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    1.5838    2.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    2.1358    3.8738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    2.9668    3.7760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6174    1.8890    5.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    0.5152    5.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068    0.2914    5.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -1.0307    6.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325   -2.2236    5.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -2.3669    4.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -3.6127    3.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -3.7469    3.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6495   -2.7284    3.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4768   -2.6098    1.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7817   -3.8701    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036   -4.3106    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4848   -5.5747    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142   -6.0012    0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1995   -7.2786   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182    6.9778   -9.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    6.8964   -8.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1627    6.9252   -7.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    4.6988   -7.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3544    4.7540   -9.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5636    3.3030   -9.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    4.7793   -9.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9971    5.7522   -7.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    4.1175   -6.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    2.0108   -8.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    1.9091   -7.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    2.4162   -5.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.8587   -4.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    0.5626   -6.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1984   -0.7240   -5.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011    1.7869   -4.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108    0.3629   -3.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -1.0577   -5.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1659    0.4461   -5.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395   -0.2612   -4.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157   -0.2196   -3.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    2.2966   -3.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6757    2.1259   -4.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2462    1.3874   -3.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6155    3.0302   -2.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7714    0.3790   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8327    1.5754   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678    2.7235   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2315    3.5200    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    2.7085    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1946    1.1923   -0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608   -0.0919    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0009943 (PIP(16:2(9Z,12Z)/16:0))


  Mrv0541 02241200122D          

 60 60  0  0  1  0            999 V2000
   22.5370   -8.0815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   21.9000   -7.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0009943

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H76O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h7,9,13,15,33,36-41,44-47H,3-6,8,10-12,14,16-32H2,1-2H3,(H,51,52)(H2,48,49,50)/b9-7-,15-13-/t33-,36?,37?,38?,39?,40-,41+/m1/s1

> <INCHI_KEY>
IQIUZAVCJONSBD-YZKKZSOASA-N

> <FORMULA>
C41H76O16P2

> <MOLECULAR_WEIGHT>
886.9801

> <EXACT_MASS>
886.460859408

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
96.6992243044648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
8.146646545333335

> <ALOGPS_LOGS>
-4.68

> <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>
223.67390000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0009943 (PIP(16:2(9Z,12Z)/16:0))

HMDB0009943
     RDKit          3D
PIP(16:2(9Z,12Z)/16:0)
135135  0  0  0  0  0  0  0  0999 V2000
    3.5711    6.5272   -8.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6807    5.0367   -8.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    4.3661   -8.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    4.7059   -8.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137    3.8082   -7.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492    2.3347   -7.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    1.9406   -5.9984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065    1.0773   -5.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164    0.3897   -5.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5429    0.6933   -4.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0009943 (PIP(16:2(9Z,12Z)/16:0))

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   38  C   UNK     0      18.563 -17.372   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.897 -18.142   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.231 -17.372   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.565 -18.142   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.898 -17.372   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      25.232 -18.142   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.566 -17.372   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.899 -18.142   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      29.233 -17.372   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      30.567 -18.142   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      31.900 -17.372   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      33.234 -18.142   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      33.234 -19.682   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      23.623 -15.105   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.289 -15.875   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.956 -15.105   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      19.622 -15.105   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.288 -15.875   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.738 -14.938   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.071 -15.708   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.404 -14.938   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.538 -14.822   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.004 -15.708   0.000  0.00  0.00           C+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1   12                                                  
CONECT    7    1   17                                                       
CONECT    8    2                                                            
CONECT    9    5   21                                                       
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    6                                                            
CONECT   13   14   16                                                       
CONECT   14   13   15   20   33                                             
CONECT   15   14   25                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18   19    7                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   14                                                            
CONECT   21    9   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   15   31                                                       
CONECT   26   27   51                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   25   32                                                  
CONECT   32   31                                                            
CONECT   33   14   49                                                       
CONECT   34   35                                                            
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   33   50                                                  
CONECT   50   49                                                            
CONECT   51   26   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   58                                                       
CONECT   57   58   59                                                       
CONECT   58   57   56                                                       
CONECT   59   57   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END
Download

3D PDB for HMDB0009943 (PIP(16:2(9Z,12Z)/16:0))

COMPND    HMDB0009943
HETATM    1  C1  UNL     1       3.571   6.527  -8.703  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.681   5.037  -8.698  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.347   4.366  -9.000  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.318   4.706  -8.018  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.714   3.808  -7.293  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.949   2.335  -7.331  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.404   1.941  -5.998  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.807   1.077  -5.226  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.416   0.390  -5.616  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.543   0.693  -4.609  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.817   0.003  -4.979  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.922   0.263  -3.976  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.267   1.720  -3.842  1.00  0.00           C  
HETATM   14  C14 UNL     1      -5.355   1.946  -2.818  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.965   1.459  -1.436  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.779   2.182  -0.973  1.00  0.00           C  
HETATM   17  O1  UNL     1      -3.452   3.274  -1.514  1.00  0.00           O  
HETATM   18  O2  UNL     1      -2.951   1.735   0.057  1.00  0.00           O  
HETATM   19  C17 UNL     1      -1.839   2.505   0.429  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.963   1.903   1.466  1.00  0.00           C  
HETATM   21  C19 UNL     1      -0.133   0.810   0.814  1.00  0.00           C  
HETATM   22  O3  UNL     1       0.939   0.432   1.590  1.00  0.00           O  
HETATM   23  P1  UNL     1       1.829  -0.720   0.754  1.00  0.00           P  
HETATM   24  O4  UNL     1       1.177  -2.052   0.876  1.00  0.00           O  
HETATM   25  O5  UNL     1       1.879  -0.258  -0.894  1.00  0.00           O  
HETATM   26  O6  UNL     1       3.407  -0.855   1.353  1.00  0.00           O  
HETATM   27  C20 UNL     1       4.190   0.250   1.014  1.00  0.00           C  
HETATM   28  C21 UNL     1       4.522   0.999   2.260  1.00  0.00           C  
HETATM   29  O7  UNL     1       4.114   2.345   2.196  1.00  0.00           O  
HETATM   30  C22 UNL     1       5.967   0.997   2.631  1.00  0.00           C  
HETATM   31  O8  UNL     1       6.689   1.871   1.832  1.00  0.00           O  
HETATM   32  C23 UNL     1       6.498  -0.404   2.354  1.00  0.00           C  
HETATM   33  O9  UNL     1       7.772  -0.566   2.895  1.00  0.00           O  
HETATM   34  C24 UNL     1       6.597  -0.483   0.846  1.00  0.00           C  
HETATM   35  O10 UNL     1       7.028  -1.788   0.548  1.00  0.00           O  
HETATM   36  P2  UNL     1       8.583  -1.789  -0.109  1.00  0.00           P  
HETATM   37  O11 UNL     1       9.269  -3.120   0.096  1.00  0.00           O  
HETATM   38  O12 UNL     1       8.538  -1.492  -1.777  1.00  0.00           O  
HETATM   39  O13 UNL     1       9.530  -0.565   0.592  1.00  0.00           O  
HETATM   40  C25 UNL     1       5.330  -0.130   0.148  1.00  0.00           C  
HETATM   41  O14 UNL     1       5.614   0.856  -0.804  1.00  0.00           O  
HETATM   42  O15 UNL     1      -1.529   1.584   2.682  1.00  0.00           O  
HETATM   43  C26 UNL     1      -1.101   2.136   3.874  1.00  0.00           C  
HETATM   44  O16 UNL     1      -0.126   2.967   3.776  1.00  0.00           O  
HETATM   45  C27 UNL     1      -1.617   1.889   5.213  1.00  0.00           C  
HETATM   46  C28 UNL     1      -1.263   0.515   5.774  1.00  0.00           C  
HETATM   47  C29 UNL     1       0.207   0.291   5.780  1.00  0.00           C  
HETATM   48  C30 UNL     1       0.571  -1.031   6.359  1.00  0.00           C  
HETATM   49  C31 UNL     1      -0.032  -2.224   5.714  1.00  0.00           C  
HETATM   50  C32 UNL     1       0.279  -2.367   4.255  1.00  0.00           C  
HETATM   51  C33 UNL     1      -0.334  -3.613   3.695  1.00  0.00           C  
HETATM   52  C34 UNL     1      -1.800  -3.747   3.801  1.00  0.00           C  
HETATM   53  C35 UNL     1      -2.650  -2.728   3.149  1.00  0.00           C  
HETATM   54  C36 UNL     1      -2.477  -2.610   1.654  1.00  0.00           C  
HETATM   55  C37 UNL     1      -2.782  -3.870   0.899  1.00  0.00           C  
HETATM   56  C38 UNL     1      -4.204  -4.311   1.118  1.00  0.00           C  
HETATM   57  C39 UNL     1      -4.485  -5.575   0.336  1.00  0.00           C  
HETATM   58  C40 UNL     1      -5.914  -6.001   0.569  1.00  0.00           C  
HETATM   59  C41 UNL     1      -6.199  -7.279  -0.225  1.00  0.00           C  
HETATM   60  H1  UNL     1       4.018   6.978  -9.626  1.00  0.00           H  
HETATM   61  H2  UNL     1       2.525   6.896  -8.550  1.00  0.00           H  
HETATM   62  H3  UNL     1       4.163   6.925  -7.852  1.00  0.00           H  
HETATM   63  H4  UNL     1       4.116   4.699  -7.760  1.00  0.00           H  
HETATM   64  H5  UNL     1       4.354   4.754  -9.552  1.00  0.00           H  
HETATM   65  H6  UNL     1       2.564   3.303  -9.098  1.00  0.00           H  
HETATM   66  H7  UNL     1       2.025   4.779  -9.999  1.00  0.00           H  
HETATM   67  H8  UNL     1       0.997   5.752  -7.842  1.00  0.00           H  
HETATM   68  H9  UNL     1      -0.058   4.117  -6.565  1.00  0.00           H  
HETATM   69  H10 UNL     1       1.650   2.011  -8.121  1.00  0.00           H  
HETATM   70  H11 UNL     1      -0.034   1.909  -7.645  1.00  0.00           H  
HETATM   71  H12 UNL     1       2.327   2.416  -5.625  1.00  0.00           H  
HETATM   72  H13 UNL     1       1.248   0.859  -4.229  1.00  0.00           H  
HETATM   73  H14 UNL     1      -0.841   0.563  -6.587  1.00  0.00           H  
HETATM   74  H15 UNL     1      -0.198  -0.724  -5.500  1.00  0.00           H  
HETATM   75  H16 UNL     1      -1.701   1.787  -4.538  1.00  0.00           H  
HETATM   76  H17 UNL     1      -1.211   0.363  -3.594  1.00  0.00           H  
HETATM   77  H18 UNL     1      -2.664  -1.058  -5.174  1.00  0.00           H  
HETATM   78  H19 UNL     1      -3.166   0.446  -5.953  1.00  0.00           H  
HETATM   79  H20 UNL     1      -4.839  -0.261  -4.376  1.00  0.00           H  
HETATM   80  H21 UNL     1      -3.716  -0.220  -3.010  1.00  0.00           H  
HETATM   81  H22 UNL     1      -3.379   2.297  -3.546  1.00  0.00           H  
HETATM   82  H23 UNL     1      -4.676   2.126  -4.809  1.00  0.00           H  
HETATM   83  H24 UNL     1      -6.246   1.387  -3.150  1.00  0.00           H  
HETATM   84  H25 UNL     1      -5.615   3.030  -2.804  1.00  0.00           H  
HETATM   85  H26 UNL     1      -4.771   0.379  -1.470  1.00  0.00           H  
HETATM   86  H27 UNL     1      -5.833   1.575  -0.730  1.00  0.00           H  
HETATM   87  H28 UNL     1      -1.268   2.723  -0.519  1.00  0.00           H  
HETATM   88  H29 UNL     1      -2.232   3.520   0.728  1.00  0.00           H  
HETATM   89  H30 UNL     1      -0.171   2.709   1.684  1.00  0.00           H  
HETATM   90  H31 UNL     1       0.195   1.192  -0.175  1.00  0.00           H  
HETATM   91  H32 UNL     1      -0.761  -0.092   0.634  1.00  0.00           H  
HETATM   92  H33 UNL     1       2.014   0.720  -0.976  1.00  0.00           H  
HETATM   93  H34 UNL     1       3.513   0.916   0.410  1.00  0.00           H  
HETATM   94  H35 UNL     1       3.962   0.582   3.145  1.00  0.00           H  
HETATM   95  H36 UNL     1       4.887   2.963   2.226  1.00  0.00           H  
HETATM   96  H37 UNL     1       6.034   1.264   3.715  1.00  0.00           H  
HETATM   97  H38 UNL     1       6.981   2.698   2.287  1.00  0.00           H  
HETATM   98  H39 UNL     1       5.824  -1.191   2.753  1.00  0.00           H  
HETATM   99  H40 UNL     1       7.865  -0.036   3.745  1.00  0.00           H  
HETATM  100  H41 UNL     1       7.428   0.193   0.553  1.00  0.00           H  
HETATM  101  H42 UNL     1       9.435  -1.424  -2.162  1.00  0.00           H  
HETATM  102  H43 UNL     1      10.249  -0.972   1.116  1.00  0.00           H  
HETATM  103  H44 UNL     1       5.026  -1.034  -0.453  1.00  0.00           H  
HETATM  104  H45 UNL     1       5.751   0.495  -1.710  1.00  0.00           H  
HETATM  105  H46 UNL     1      -2.729   2.051   5.281  1.00  0.00           H  
HETATM  106  H47 UNL     1      -1.191   2.624   5.926  1.00  0.00           H  
HETATM  107  H48 UNL     1      -1.611   0.446   6.847  1.00  0.00           H  
HETATM  108  H49 UNL     1      -1.860  -0.227   5.236  1.00  0.00           H  
HETATM  109  H50 UNL     1       0.684   0.478   4.796  1.00  0.00           H  
HETATM  110  H51 UNL     1       0.650   1.074   6.463  1.00  0.00           H  
HETATM  111  H52 UNL     1       1.679  -1.185   6.361  1.00  0.00           H  
HETATM  112  H53 UNL     1       0.295  -1.024   7.440  1.00  0.00           H  
HETATM  113  H54 UNL     1       0.438  -3.123   6.220  1.00  0.00           H  
HETATM  114  H55 UNL     1      -1.119  -2.346   5.926  1.00  0.00           H  
HETATM  115  H56 UNL     1       1.398  -2.532   4.203  1.00  0.00           H  
HETATM  116  H57 UNL     1       0.093  -1.470   3.661  1.00  0.00           H  
HETATM  117  H58 UNL     1       0.070  -3.782   2.684  1.00  0.00           H  
HETATM  118  H59 UNL     1       0.110  -4.459   4.309  1.00  0.00           H  
HETATM  119  H60 UNL     1      -2.075  -4.744   3.337  1.00  0.00           H  
HETATM  120  H61 UNL     1      -2.129  -3.886   4.872  1.00  0.00           H  
HETATM  121  H62 UNL     1      -2.588  -1.721   3.573  1.00  0.00           H  
HETATM  122  H63 UNL     1      -3.737  -3.026   3.284  1.00  0.00           H  
HETATM  123  H64 UNL     1      -3.162  -1.820   1.238  1.00  0.00           H  
HETATM  124  H65 UNL     1      -1.463  -2.237   1.446  1.00  0.00           H  
HETATM  125  H66 UNL     1      -2.055  -4.680   1.132  1.00  0.00           H  
HETATM  126  H67 UNL     1      -2.665  -3.670  -0.186  1.00  0.00           H  
HETATM  127  H68 UNL     1      -4.430  -4.559   2.175  1.00  0.00           H  
HETATM  128  H69 UNL     1      -4.876  -3.470   0.837  1.00  0.00           H  
HETATM  129  H70 UNL     1      -4.255  -5.465  -0.726  1.00  0.00           H  
HETATM  130  H71 UNL     1      -3.829  -6.361   0.737  1.00  0.00           H  
HETATM  131  H72 UNL     1      -6.089  -6.277   1.629  1.00  0.00           H  
HETATM  132  H73 UNL     1      -6.642  -5.225   0.308  1.00  0.00           H  
HETATM  133  H74 UNL     1      -7.300  -7.421  -0.309  1.00  0.00           H  
HETATM  134  H75 UNL     1      -5.817  -7.203  -1.252  1.00  0.00           H  
HETATM  135  H76 UNL     1      -5.798  -8.149   0.333  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5    5   67
CONECT    5    6   68
CONECT    6    7   69   70
CONECT    7    8    8   71
CONECT    8    9   72
CONECT    9   10   73   74
CONECT   10   11   75   76
CONECT   11   12   77   78
CONECT   12   13   79   80
CONECT   13   14   81   82
CONECT   14   15   83   84
CONECT   15   16   85   86
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   87   88
CONECT   20   21   42   89
CONECT   21   22   90   91
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   92
CONECT   26   27
CONECT   27   28   40   93
CONECT   28   29   30   94
CONECT   29   95
CONECT   30   31   32   96
CONECT   31   97
CONECT   32   33   34   98
CONECT   33   99
CONECT   34   35   40  100
CONECT   35   36
CONECT   36   37   37   38   39
CONECT   38  101
CONECT   39  102
CONECT   40   41  103
CONECT   41  104
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46  105  106
CONECT   46   47  107  108
CONECT   47   48  109  110
CONECT   48   49  111  112
CONECT   49   50  113  114
CONECT   50   51  115  116
CONECT   51   52  117  118
CONECT   52   53  119  120
CONECT   53   54  121  122
CONECT   54   55  123  124
CONECT   55   56  125  126
CONECT   56   57  127  128
CONECT   57   58  129  130
CONECT   58   59  131  132
CONECT   59  133  134  135
END
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SMILES for HMDB0009943 (PIP(16:2(9Z,12Z)/16:0))

CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O
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INCHI for HMDB0009943 (PIP(16:2(9Z,12Z)/16:0))

InChI=1S/C41H76O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h7,9,13,15,33,36-41,44-47H,3-6,8,10-12,14,16-32H2,1-2H3,(H,51,52)(H2,48,49,50)/b9-7-,15-13-/t33-,36?,37?,38?,39?,40-,41+/m1/s1
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Synonyms
ValueSource
PIP[3'](16:2(9Z,12Z)/16:0)Lipid Annotator, HMDB
1-(9Z,12Z-hexadecadienoate)-2-hexadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol-3'-phosphate)Lipid Annotator, HMDB
PIP(32:2)Lipid Annotator, HMDB
Phosphatidylinositol Phosphate(16:2/16:0)Lipid Annotator, HMDB
1-(9Z,12Z-hexadecadienoate)-2-palmitoyl-sn-glycero-3-phosphoinositol-phosphateLipid Annotator, HMDB
PIP(16:2/16:0)Lipid Annotator, HMDB
Phosphatidylinositol Phosphate(32:2)Lipid Annotator, HMDB
1-(9Z,12Z-hexadecadienoate)-2-hexadecanoyl-sn-glycero-3-phosphoinositol-phosphateLipid Annotator, HMDB
PIP(16:2(9Z,12Z)/16:0)Lipid Annotator
1-(9Z,12Z-HexadecadienoateHMDB
1-(9Z,12Z-Hexadecadienoic acidHMDB
1-Phosphatidyl-1D-myo-inositol-4-phosphateHMDB
Phosphatidylinositol phosphate(16:2n4/16:0)HMDB
Phosphatidylinositol phosphate(16:2W4/16:0)HMDB
PIP(16:2n4/16:0)HMDB
PIP(16:2W4/16:0)HMDB
{[(1R,3S)-3-({[(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonateGenerator, HMDB
Chemical FormulaC41H76O16P2
Average Molecular Weight886.9801
Monoisotopic Molecular Weight886.460859408
IUPAC Name{[(1R,3S)-3-({[(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(hexadecanoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,3S)-3-{[(2R)-3-[(9Z,12Z)-hexadeca-9,12-dienoyloxy]-2-(hexadecanoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O
InChI Identifier
InChI=1S/C41H76O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)37(45)40(39(41)47)56-58(48,49)50/h7,9,13,15,33,36-41,44-47H,3-6,8,10-12,14,16-32H2,1-2H3,(H,51,52)(H2,48,49,50)/b9-7-,15-13-/t33-,36?,37?,38?,39?,40-,41+/m1/s1
InChI KeyIQIUZAVCJONSBD-YZKKZSOASA-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 Solubility0.018 g/LALOGPS
logP5.69ALOGPS
logP8.15ChemAxon
logS-4.7ALOGPS
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 Count38ChemAxon
Refractivity223.67 m³·mol⁻¹ChemAxon
Polarizability96.7 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]+267.40930932474
DeepCCS[M-H]-264.11130932474
DeepCCS[M-2H]-298.6930932474
DeepCCS[M+Na]+274.59830932474
AllCCS[M+H]+294.832859911
AllCCS[M+H-H2O]+295.232859911
AllCCS[M+NH4]+294.432859911
AllCCS[M+Na]+294.332859911
AllCCS[M-H]-294.032859911
AllCCS[M+Na-2H]-300.132859911
AllCCS[M+HCOO]-306.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PIP(16:2(9Z,12Z)/16:0)CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O5224.1Standard polar33892256
PIP(16:2(9Z,12Z)/16:0)CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O4898.8Standard non polar33892256
PIP(16:2(9Z,12Z)/16:0)CCCCCCCCCCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCC\C=C/C\C=C/CCC)COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O6090.4Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:2(9Z,12Z)/16:0) 10V, Positive-QTOFsplash10-000i-1101010290-fe12e3212b5ebc0804332021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:2(9Z,12Z)/16:0) 20V, Positive-QTOFsplash10-007d-4152040690-009694546d3a19c7b5162021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:2(9Z,12Z)/16:0) 40V, Positive-QTOFsplash10-01vk-2962240000-f00f3921ba7dd1f9af242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:2(9Z,12Z)/16:0) 10V, Negative-QTOFsplash10-000i-0000000090-b3719b0d792690d93b4e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:2(9Z,12Z)/16:0) 20V, Negative-QTOFsplash10-0a7r-5074009030-98979cb16d76b480b9042021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PIP(16:2(9Z,12Z)/16:0) 40V, Negative-QTOFsplash10-004i-9056001100-784163d06b4250d14c5d2021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue Locations
  • All Tissues
  • Brain
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 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 ID24767824
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131750486
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