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Showing metabocard for PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z)) (HMDB0279733)

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Record Information
Version5.0
StatusPredicted
Creation Date2021-09-13 12:55:22 UTC
Update Date2022-11-30 20:02:21 UTC
HMDB IDHMDB0279733
Secondary Accession NumbersNone
Metabolite Identification
Common NamePIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z))
DescriptionPIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z)) is an oxidized phosphatidylinositol phosphate (PIP). As other PIPs, oxidized 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. Phosphatidylinositol phosphates can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z)), in particular, consists of one chain of 5(S),15(S)-Dihydroxyeicosatetraenoyl at the C-1 position and one chain of 11Z,14Z-eicosadienoyl at the C-2 position. 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. Phosphatidylinositol phosphates are usually present at low levels only in tissues, typically at about 1 to 3% of the concentration of phosphatidylinositol.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0279733 (PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z)))

PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z))
  Mrv1652309132114552D          

 70 70  0  0  1  0            999 V2000
   -3.3659    0.3605    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0760    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861    0.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557   -0.3495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764   -0.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    0.3605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085    0.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    0.6437    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    0.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    1.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7517    0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4486    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0764    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830   -0.1685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0566    1.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725    1.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2300    1.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    0.1292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7412    0.8366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    0.4301    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.4140    1.2502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0039   -0.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060    0.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962    1.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2104    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9245    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6387    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3528    0.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3528    1.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0669    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7811    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4952    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3202    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -14.2877    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.7159    0.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.7159    1.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4301    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1442    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8584    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5725    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2866    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5202   -1.5406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2343   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6626   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3768   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0909   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.5192   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2333   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9474   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6616   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4866   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2008   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9149   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7399   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4540   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1682   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8823   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5964   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.3106   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  3 27  1  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14  8  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 15  1  0  0  0  0
 16 21  1  1  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
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 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50  5  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
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 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END
Download

3D MOL for HMDB0279733 (PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z)))

HMDB0279733
     RDKit          3D
PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z))
153153  0  0  0  0  0  0  0  0999 V2000
    3.5377    0.6542   -7.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    0.9348   -5.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    1.7319   -5.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    3.0126   -6.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    3.9253   -6.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    4.2336   -4.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224    4.0376   -4.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    3.4560   -4.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5669    4.5184   -4.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076    4.3812   -4.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346    3.1546   -3.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4035    3.5689   -1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0942    4.0785   -1.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2229    4.5757    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9003    5.0497    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    3.9380    0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    4.4912    1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    3.3246    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647    3.7108    1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    2.4963    2.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7630    1.3329    1.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052    2.7008    2.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    1.6728    2.7846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0591    1.6319    2.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430    1.4369    0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741    0.3574    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696   -0.5571    0.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    0.2210   -1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -1.0085   -1.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5894   -1.2166   -3.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2560   -2.4241   -3.7712 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5833   -2.1056   -3.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1601   -3.6091   -3.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469   -4.4938   -3.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3241   -5.6009   -2.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012   -6.5176   -2.7964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -6.5796   -4.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4397   -6.5779   -3.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -5.6947   -3.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0246   -4.5651   -4.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9519   -3.6875   -5.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6124   -2.5491   -5.9821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8589   -2.9691   -7.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4764   -1.3319   -5.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814   -0.8865   -4.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460    0.3375   -3.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9393    0.7843   -2.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7778    1.9866   -2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    1.4787    4.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748    0.4161    4.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773    0.0715    5.9941 P   0  0  0  0  0  5  0  0  0  0  0  0
   -2.3028    1.3323    6.8132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9740   -0.5467    5.9682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3311   -1.0767    6.6701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -2.2454    7.0387 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4183   -3.3967    6.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870   -4.4110    6.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551   -3.9760    6.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615   -4.2840    5.6794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -3.0259    7.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -2.0964    6.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -2.2844    8.6708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0840   -0.9004    8.4944 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371   -0.1727    9.9202 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.6132   -0.3125   11.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987   -0.8913   10.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    1.4767    9.7046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6849   -2.5901    8.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -3.9284    8.7472 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0393   -0.2542   -7.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    1.4916   -8.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    0.6305   -7.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    1.4417   -6.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1968   -0.0496   -5.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758    1.9384   -4.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0279733 (PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z)))

PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z))
  Mrv1652309132114552D          

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 35 36  1  0  0  0  0
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 57 58  1  0  0  0  0
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 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0279733

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H84O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-35-43(53)65-41(38-64-69(61,62)67-49-46(56)44(54)45(55)48(47(49)57)66-68(58,59)60)37-63-42(52)36-30-34-40(51)33-28-24-21-19-20-23-27-32-39(50)31-26-6-4-2/h9-10,12-13,20-21,23-24,27-28,32-33,39-41,44-51,54-57H,3-8,11,14-19,22,25-26,29-31,34-38H2,1-2H3,(H,61,62)(H2,58,59,60)/b10-9-,13-12-,23-20-,24-21-,32-27+,33-28+/t39-,40-,41+,44?,45?,46?,47?,48+,49-/m0/s1

> <INCHI_KEY>
VFVHZVIMIXOZTK-WFHNRHAZSA-N

> <FORMULA>
C49H84O18P2

> <MOLECULAR_WEIGHT>
1023.141

> <EXACT_MASS>
1022.513289861

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
153

> <JCHEM_AVERAGE_POLARIZABILITY>
110.47943929821963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,3S)-3-({[(2R)-3-{[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
7.793887104666667

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9168022002338283

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0765682323656933

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5465526394275808

> <JCHEM_POLAR_SURFACE_AREA>
296.49999999999994

> <JCHEM_REFRACTIVITY>
267.9793

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S)-3-{[(2R)-3-{[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0279733 (PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z)))

HMDB0279733
     RDKit          3D
PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z))
153153  0  0  0  0  0  0  0  0999 V2000
    3.5377    0.6542   -7.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0554    0.9348   -5.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    1.7319   -5.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6898    3.0126   -6.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9006    3.9253   -6.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1994    4.2336   -4.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3224    4.0376   -4.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    3.4560   -4.7104 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9519   -3.6875   -5.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8589   -2.9691   -7.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4764   -1.3319   -5.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2814   -0.8865   -4.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1460    0.3375   -3.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0566    1.4787    4.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6370   -3.0259    7.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -2.0964    6.8639 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4371   -0.1727    9.9202 P   0  0  0  0  0  5  0  0  0  0  0  0
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    3.3600    4.6868   -4.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764    4.2943   -2.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3769    3.3204   -5.8000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2931    5.4615   -5.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3848    5.2579   -4.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1311    2.8584   -3.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2027    4.3122   -1.8292 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0687   -2.2228    6.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -3.1101    5.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -5.0410    5.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205   -4.9315    7.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -5.2266    5.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4001   -3.6156    8.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -2.6036    6.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -2.5204    9.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -0.3099   10.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5458    1.7577    8.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -1.9511    9.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -4.1901    9.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 23 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 51 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60 61  1  0
 60 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  2  0
 64 66  1  0
 64 67  1  0
 62 68  1  0
 68 69  1  0
 68 55  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
  2 73  1  0
  2 74  1  0
  3 75  1  0
  3 76  1  0
  4 77  1  0
  4 78  1  0
  5 79  1  0
  5 80  1  0
  6 81  1  0
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  8 83  1  0
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 16 97  1  0
 16 98  1  0
 17 99  1  0
 17100  1  0
 18101  1  0
 18102  1  0
 19103  1  0
 19104  1  0
 23105  1  6
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 24107  1  0
 28108  1  0
 28109  1  0
 29110  1  0
 29111  1  0
 30112  1  0
 30113  1  0
 31114  1  6
 32115  1  0
 33116  1  0
 34117  1  0
 35118  1  0
 36119  1  0
 37120  1  0
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 40124  1  0
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 53141  1  0
 55142  1  1
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 58145  1  0
 59146  1  0
 60147  1  0
 61148  1  0
 62149  1  1
 66150  1  0
 67151  1  0
 68152  1  0
 69153  1  0
M  END
Download

PDB for HMDB0279733 (PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z)))

HEADER    PROTEIN                                 13-SEP-21   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z))
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-21         0                                  
HETATM    1  C   UNK     0      -6.283   0.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.609   1.436   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.934   0.673   0.000  0.00  0.00           O+0
HETATM    4  H   UNK     0      -5.517  -0.652   0.000  0.00  0.00           H+0
HETATM    5  O   UNK     0      -7.049  -0.652   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.957   1.439   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.632   0.673   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.016   0.633   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -1.411   1.202   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -2.086   0.031   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.411   2.597   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.136   1.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.704   1.884   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.440  -0.315   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.876   0.342   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.315  -0.315   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.572   1.884   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.225   1.488   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       3.869   2.282   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       6.029   2.342   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       8.010   0.241   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       8.850   1.562   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      10.106   0.803   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      10.106   2.334   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.341  -0.523   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      11.585   0.407   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0     -10.260   1.436   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.260   2.876   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -11.593   0.665   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.926   1.436   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.259   0.665   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -15.592   1.436   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -15.592   2.876   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -16.925   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.258   1.436   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.591   0.665   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -21.131   0.665   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -22.464   1.436   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -23.797   0.665   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -25.337   0.665   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -26.670   1.436   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -28.003   0.665   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -29.336   1.436   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -29.336   2.876   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -30.669   0.665   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -32.003   1.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -33.336   0.665   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -34.669   1.436   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -36.002   0.665   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.438  -1.436   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -8.438  -2.876   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.771  -0.665   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -11.104  -1.436   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -12.437  -0.665   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -13.770  -1.436   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -15.103  -0.665   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -16.436  -1.436   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -17.769  -0.665   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -19.102  -1.436   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -20.435  -0.665   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -21.768  -1.436   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -23.308  -1.436   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -24.641  -0.665   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -25.974  -1.436   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -27.514  -1.436   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -28.848  -0.665   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -30.181  -1.436   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -31.514  -0.665   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -32.847  -1.436   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -34.180  -0.665   0.000  0.00  0.00           C+0
CONECT    1    2    5    4    6                                             
CONECT    2    1    3                                                       
CONECT    3    2   27                                                       
CONECT    4    1                                                            
CONECT    5    1   50                                                       
CONECT    6    1    7                                                       
CONECT    7    6    9                                                       
CONECT    8    9   14                                                       
CONECT    9    7    8   10   11                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13   17   20                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15    8                                                  
CONECT   15   14   19   16                                                  
CONECT   16   17   15   21                                                  
CONECT   17   12   16   22                                                  
CONECT   18   13                                                            
CONECT   19   15                                                            
CONECT   20   12                                                            
CONECT   21   16   23                                                       
CONECT   22   17                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27    3   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   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   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50    5   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  140    0
END
Download

3D PDB for HMDB0279733 (PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z)))

COMPND    HMDB0279733
HETATM    1  C1  UNL     1       3.538   0.654  -7.422  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.055   0.935  -5.999  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.986   1.732  -5.326  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.690   3.013  -6.032  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.901   3.925  -6.012  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.199   4.234  -4.622  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.322   4.038  -4.021  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.492   3.456  -4.710  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.567   4.518  -4.616  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.708   4.381  -4.032  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.135   3.155  -3.362  1.00  0.00           C  
HETATM   12  C12 UNL     1       9.403   3.569  -1.893  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.094   4.079  -1.331  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.223   4.576   0.077  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.900   5.050   0.637  1.00  0.00           C  
HETATM   16  C16 UNL     1       5.890   3.938   0.721  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.569   4.491   1.258  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.632   3.325   1.387  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.265   3.711   1.887  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.413   2.496   2.068  1.00  0.00           C  
HETATM   21  O1  UNL     1       1.763   1.333   1.843  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.105   2.701   2.540  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.784   1.673   2.785  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.059   1.632   2.023  1.00  0.00           C  
HETATM   25  O3  UNL     1      -1.943   1.437   0.659  1.00  0.00           O  
HETATM   26  C23 UNL     1      -1.374   0.357   0.016  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.870  -0.557   0.744  1.00  0.00           O  
HETATM   28  C24 UNL     1      -1.336   0.221  -1.480  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.535  -1.008  -1.868  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.589  -1.217  -3.363  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.256  -2.424  -3.771  1.00  0.00           C  
HETATM   32  O5  UNL     1       1.583  -2.106  -3.391  1.00  0.00           O  
HETATM   33  C28 UNL     1      -0.160  -3.609  -3.008  1.00  0.00           C  
HETATM   34  C29 UNL     1      -1.047  -4.494  -3.367  1.00  0.00           C  
HETATM   35  C30 UNL     1      -1.324  -5.601  -2.480  1.00  0.00           C  
HETATM   36  C31 UNL     1      -2.201  -6.518  -2.796  1.00  0.00           C  
HETATM   37  C32 UNL     1      -3.010  -6.580  -4.027  1.00  0.00           C  
HETATM   38  C33 UNL     1      -4.440  -6.578  -3.599  1.00  0.00           C  
HETATM   39  C34 UNL     1      -5.332  -5.695  -3.930  1.00  0.00           C  
HETATM   40  C35 UNL     1      -5.025  -4.565  -4.787  1.00  0.00           C  
HETATM   41  C36 UNL     1      -5.952  -3.688  -5.109  1.00  0.00           C  
HETATM   42  C37 UNL     1      -5.612  -2.549  -5.982  1.00  0.00           C  
HETATM   43  O6  UNL     1      -5.859  -2.969  -7.301  1.00  0.00           O  
HETATM   44  C38 UNL     1      -6.476  -1.332  -5.704  1.00  0.00           C  
HETATM   45  C39 UNL     1      -6.281  -0.886  -4.272  1.00  0.00           C  
HETATM   46  C40 UNL     1      -7.146   0.337  -3.984  1.00  0.00           C  
HETATM   47  C41 UNL     1      -6.939   0.784  -2.536  1.00  0.00           C  
HETATM   48  C42 UNL     1      -7.778   1.987  -2.224  1.00  0.00           C  
HETATM   49  C43 UNL     1      -1.057   1.479   4.288  1.00  0.00           C  
HETATM   50  O7  UNL     1      -1.975   0.416   4.411  1.00  0.00           O  
HETATM   51  P1  UNL     1      -2.377   0.072   5.994  1.00  0.00           P  
HETATM   52  O8  UNL     1      -2.303   1.332   6.813  1.00  0.00           O  
HETATM   53  O9  UNL     1      -3.974  -0.547   5.968  1.00  0.00           O  
HETATM   54  O10 UNL     1      -1.331  -1.077   6.670  1.00  0.00           O  
HETATM   55  C44 UNL     1      -1.973  -2.245   7.039  1.00  0.00           C  
HETATM   56  C45 UNL     1      -1.418  -3.397   6.228  1.00  0.00           C  
HETATM   57  O11 UNL     1      -2.387  -4.411   6.239  1.00  0.00           O  
HETATM   58  C46 UNL     1      -0.155  -3.976   6.798  1.00  0.00           C  
HETATM   59  O12 UNL     1       0.662  -4.284   5.679  1.00  0.00           O  
HETATM   60  C47 UNL     1       0.637  -3.026   7.642  1.00  0.00           C  
HETATM   61  O13 UNL     1       1.344  -2.096   6.864  1.00  0.00           O  
HETATM   62  C48 UNL     1      -0.191  -2.284   8.671  1.00  0.00           C  
HETATM   63  O14 UNL     1      -0.084  -0.900   8.494  1.00  0.00           O  
HETATM   64  P2  UNL     1       0.437  -0.173   9.920  1.00  0.00           P  
HETATM   65  O15 UNL     1      -0.613  -0.313  11.025  1.00  0.00           O  
HETATM   66  O16 UNL     1       1.899  -0.891  10.406  1.00  0.00           O  
HETATM   67  O17 UNL     1       0.721   1.477   9.705  1.00  0.00           O  
HETATM   68  C49 UNL     1      -1.685  -2.590   8.497  1.00  0.00           C  
HETATM   69  O18 UNL     1      -1.862  -3.928   8.747  1.00  0.00           O  
HETATM   70  H1  UNL     1       4.039  -0.254  -7.760  1.00  0.00           H  
HETATM   71  H2  UNL     1       3.894   1.492  -8.063  1.00  0.00           H  
HETATM   72  H3  UNL     1       2.449   0.631  -7.414  1.00  0.00           H  
HETATM   73  H4  UNL     1       5.001   1.442  -6.008  1.00  0.00           H  
HETATM   74  H5  UNL     1       4.197  -0.050  -5.470  1.00  0.00           H  
HETATM   75  H6  UNL     1       3.376   1.938  -4.281  1.00  0.00           H  
HETATM   76  H7  UNL     1       2.068   1.125  -5.134  1.00  0.00           H  
HETATM   77  H8  UNL     1       2.314   2.857  -7.067  1.00  0.00           H  
HETATM   78  H9  UNL     1       1.898   3.530  -5.405  1.00  0.00           H  
HETATM   79  H10 UNL     1       3.552   4.855  -6.575  1.00  0.00           H  
HETATM   80  H11 UNL     1       4.656   3.410  -6.603  1.00  0.00           H  
HETATM   81  H12 UNL     1       3.360   4.687  -4.025  1.00  0.00           H  
HETATM   82  H13 UNL     1       5.476   4.294  -2.947  1.00  0.00           H  
HETATM   83  H14 UNL     1       6.377   3.320  -5.800  1.00  0.00           H  
HETATM   84  H15 UNL     1       6.800   2.491  -4.311  1.00  0.00           H  
HETATM   85  H16 UNL     1       7.293   5.462  -5.102  1.00  0.00           H  
HETATM   86  H17 UNL     1       9.385   5.258  -4.051  1.00  0.00           H  
HETATM   87  H18 UNL     1      10.131   2.858  -3.779  1.00  0.00           H  
HETATM   88  H19 UNL     1       8.436   2.335  -3.295  1.00  0.00           H  
HETATM   89  H20 UNL     1       9.733   2.657  -1.354  1.00  0.00           H  
HETATM   90  H21 UNL     1      10.203   4.312  -1.829  1.00  0.00           H  
HETATM   91  H22 UNL     1       7.794   4.936  -1.965  1.00  0.00           H  
HETATM   92  H23 UNL     1       7.315   3.291  -1.426  1.00  0.00           H  
HETATM   93  H24 UNL     1       8.921   5.452   0.052  1.00  0.00           H  
HETATM   94  H25 UNL     1       8.684   3.796   0.711  1.00  0.00           H  
HETATM   95  H26 UNL     1       6.472   5.828  -0.023  1.00  0.00           H  
HETATM   96  H27 UNL     1       7.090   5.415   1.664  1.00  0.00           H  
HETATM   97  H28 UNL     1       6.171   3.125   1.427  1.00  0.00           H  
HETATM   98  H29 UNL     1       5.625   3.539  -0.301  1.00  0.00           H  
HETATM   99  H30 UNL     1       4.794   4.894   2.268  1.00  0.00           H  
HETATM  100  H31 UNL     1       4.123   5.222   0.565  1.00  0.00           H  
HETATM  101  H32 UNL     1       3.512   2.769   0.451  1.00  0.00           H  
HETATM  102  H33 UNL     1       4.030   2.582   2.140  1.00  0.00           H  
HETATM  103  H34 UNL     1       1.770   4.454   1.227  1.00  0.00           H  
HETATM  104  H35 UNL     1       2.386   4.164   2.896  1.00  0.00           H  
HETATM  105  H36 UNL     1      -0.227   0.712   2.511  1.00  0.00           H  
HETATM  106  H37 UNL     1      -2.715   2.524   2.255  1.00  0.00           H  
HETATM  107  H38 UNL     1      -2.667   0.786   2.503  1.00  0.00           H  
HETATM  108  H39 UNL     1      -2.360   0.153  -1.878  1.00  0.00           H  
HETATM  109  H40 UNL     1      -0.878   1.153  -1.868  1.00  0.00           H  
HETATM  110  H41 UNL     1       0.532  -0.828  -1.601  1.00  0.00           H  
HETATM  111  H42 UNL     1      -0.908  -1.919  -1.366  1.00  0.00           H  
HETATM  112  H43 UNL     1      -0.213  -0.343  -3.934  1.00  0.00           H  
HETATM  113  H44 UNL     1      -1.627  -1.396  -3.711  1.00  0.00           H  
HETATM  114  H45 UNL     1       0.222  -2.586  -4.864  1.00  0.00           H  
HETATM  115  H46 UNL     1       1.998  -1.626  -4.157  1.00  0.00           H  
HETATM  116  H47 UNL     1       0.337  -3.748  -2.037  1.00  0.00           H  
HETATM  117  H48 UNL     1      -1.539  -4.378  -4.300  1.00  0.00           H  
HETATM  118  H49 UNL     1      -0.780  -5.674  -1.520  1.00  0.00           H  
HETATM  119  H50 UNL     1      -2.333  -7.329  -2.041  1.00  0.00           H  
HETATM  120  H51 UNL     1      -2.794  -7.602  -4.491  1.00  0.00           H  
HETATM  121  H52 UNL     1      -2.743  -5.819  -4.740  1.00  0.00           H  
HETATM  122  H53 UNL     1      -4.744  -7.399  -2.951  1.00  0.00           H  
HETATM  123  H54 UNL     1      -6.361  -5.804  -3.543  1.00  0.00           H  
HETATM  124  H55 UNL     1      -4.045  -4.406  -5.185  1.00  0.00           H  
HETATM  125  H56 UNL     1      -6.965  -3.784  -4.747  1.00  0.00           H  
HETATM  126  H57 UNL     1      -4.559  -2.207  -5.845  1.00  0.00           H  
HETATM  127  H58 UNL     1      -6.116  -2.195  -7.866  1.00  0.00           H  
HETATM  128  H59 UNL     1      -7.528  -1.611  -5.916  1.00  0.00           H  
HETATM  129  H60 UNL     1      -6.195  -0.543  -6.404  1.00  0.00           H  
HETATM  130  H61 UNL     1      -6.500  -1.678  -3.532  1.00  0.00           H  
HETATM  131  H62 UNL     1      -5.218  -0.570  -4.174  1.00  0.00           H  
HETATM  132  H63 UNL     1      -8.226   0.061  -4.073  1.00  0.00           H  
HETATM  133  H64 UNL     1      -6.932   1.157  -4.690  1.00  0.00           H  
HETATM  134  H65 UNL     1      -5.838   0.990  -2.461  1.00  0.00           H  
HETATM  135  H66 UNL     1      -7.216  -0.059  -1.873  1.00  0.00           H  
HETATM  136  H67 UNL     1      -7.191   2.828  -1.761  1.00  0.00           H  
HETATM  137  H68 UNL     1      -8.586   1.769  -1.475  1.00  0.00           H  
HETATM  138  H69 UNL     1      -8.190   2.401  -3.157  1.00  0.00           H  
HETATM  139  H70 UNL     1      -1.537   2.375   4.714  1.00  0.00           H  
HETATM  140  H71 UNL     1      -0.150   1.246   4.843  1.00  0.00           H  
HETATM  141  H72 UNL     1      -4.533   0.074   5.434  1.00  0.00           H  
HETATM  142  H73 UNL     1      -3.069  -2.223   6.896  1.00  0.00           H  
HETATM  143  H74 UNL     1      -1.310  -3.110   5.148  1.00  0.00           H  
HETATM  144  H75 UNL     1      -2.193  -5.041   5.486  1.00  0.00           H  
HETATM  145  H76 UNL     1      -0.321  -4.931   7.325  1.00  0.00           H  
HETATM  146  H77 UNL     1       0.885  -5.227   5.654  1.00  0.00           H  
HETATM  147  H78 UNL     1       1.400  -3.616   8.194  1.00  0.00           H  
HETATM  148  H79 UNL     1       1.871  -2.604   6.212  1.00  0.00           H  
HETATM  149  H80 UNL     1       0.083  -2.520   9.700  1.00  0.00           H  
HETATM  150  H81 UNL     1       2.643  -0.310  10.117  1.00  0.00           H  
HETATM  151  H82 UNL     1       0.546   1.758   8.767  1.00  0.00           H  
HETATM  152  H83 UNL     1      -2.247  -1.951   9.191  1.00  0.00           H  
HETATM  153  H84 UNL     1      -1.229  -4.190   9.473  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4   75   76
CONECT    4    5   77   78
CONECT    5    6   79   80
CONECT    6    7    7   81
CONECT    7    8   82
CONECT    8    9   83   84
CONECT    9   10   10   85
CONECT   10   11   86
CONECT   11   12   87   88
CONECT   12   13   89   90
CONECT   13   14   91   92
CONECT   14   15   93   94
CONECT   15   16   95   96
CONECT   16   17   97   98
CONECT   17   18   99  100
CONECT   18   19  101  102
CONECT   19   20  103  104
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   49  105
CONECT   24   25  106  107
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29  108  109
CONECT   29   30  110  111
CONECT   30   31  112  113
CONECT   31   32   33  114
CONECT   32  115
CONECT   33   34   34  116
CONECT   34   35  117
CONECT   35   36   36  118
CONECT   36   37  119
CONECT   37   38  120  121
CONECT   38   39   39  122
CONECT   39   40  123
CONECT   40   41   41  124
CONECT   41   42  125
CONECT   42   43   44  126
CONECT   43  127
CONECT   44   45  128  129
CONECT   45   46  130  131
CONECT   46   47  132  133
CONECT   47   48  134  135
CONECT   48  136  137  138
CONECT   49   50  139  140
CONECT   50   51
CONECT   51   52   52   53   54
CONECT   53  141
CONECT   54   55
CONECT   55   56   68  142
CONECT   56   57   58  143
CONECT   57  144
CONECT   58   59   60  145
CONECT   59  146
CONECT   60   61   62  147
CONECT   61  148
CONECT   62   63   68  149
CONECT   63   64
CONECT   64   65   65   66   67
CONECT   66  150
CONECT   67  151
CONECT   68   69  152
CONECT   69  153
END
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SMILES for HMDB0279733 (PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z)))

[H][C@@](COC(=O)CCC[C@@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)CCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
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INCHI for HMDB0279733 (PIP(20:4(6E,8Z,11Z,13E)-2OH(5S,15S)/20:2(11Z,14Z)))

InChI=1S/C49H84O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-35-43(53)65-41(38-64-69(61,62)67-49-46(56)44(54)45(55)48(47(49)57)66-68(58,59)60)37-63-42(52)36-30-34-40(51)33-28-24-21-19-20-23-27-32-39(50)31-26-6-4-2/h9-10,12-13,20-21,23-24,27-28,32-33,39-41,44-51,54-57H,3-8,11,14-19,22,25-26,29-31,34-38H2,1-2H3,(H,61,62)(H2,58,59,60)/b10-9-,13-12-,23-20-,24-21-,32-27+,33-28+/t39-,40-,41+,44?,45?,46?,47?,48+,49-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
{[(1R,3S)-3-({[(2R)-3-{[(5R,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-[(11Z)-icosa-11,14-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonateGenerator
Chemical FormulaC49H84O18P2
Average Molecular Weight1023.141
Monoisotopic Molecular Weight1022.513289861
IUPAC Name{[(1R,3S)-3-({[(2R)-3-{[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,3S)-3-{[(2R)-3-{[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy}-2-[(11Z,14Z)-icosa-11,14-dienoyloxy]propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCC[C@@H](O)\C=C\C=C/C\C=C/C=C/[C@@H](O)CCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(O)(O)=O)C1O)OC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C49H84O18P2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29-35-43(53)65-41(38-64-69(61,62)67-49-46(56)44(54)45(55)48(47(49)57)66-68(58,59)60)37-63-42(52)36-30-34-40(51)33-28-24-21-19-20-23-27-32-39(50)31-26-6-4-2/h9-10,12-13,20-21,23-24,27-28,32-33,39-41,44-51,54-57H,3-8,11,14-19,22,25-26,29-31,34-38H2,1-2H3,(H,61,62)(H2,58,59,60)/b10-9-,13-12-,23-20-,24-21-,32-27+,33-28+/t39-,40-,41+,44?,45?,46?,47?,48+,49-/m0/s1
InChI KeyVFVHZVIMIXOZTK-WFHNRHAZSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Physiological effect
Health effect
Disposition
Biological location
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.75ALOGPS
logP7.79ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area296.5 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity267.98 m³·mol⁻¹ChemAxon
Polarizability110.48 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
AllCCS[M+H]+317.10132859911
AllCCS[M+H-H2O]+317.58332859911
AllCCS[M+Na]+316.47532859911
AllCCS[M+NH4]+316.61932859911
AllCCS[M-H]-316.35232859911
AllCCS[M+Na-2H]-323.05432859911
AllCCS[M+HCOO]-330.32932859911
DeepCCS[M+H]+286.70330932474
DeepCCS[M-H]-284.85530932474
DeepCCS[M-2H]-318.67330932474
DeepCCS[M+Na]+292.47530932474

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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