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Showing metabocard for PI(20:4(5Z,8Z,11Z,14Z)/18:0) (HMDB0009894)

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enzymes (80) Show 80 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-12 02:01:35 UTC
Update Date2022-03-07 02:50:45 UTC
HMDB IDHMDB0009894
Secondary Accession Numbers
  • HMDB09894
Metabolite Identification
Common NamePI(20:4(5Z,8Z,11Z,14Z)/18:0)
DescriptionPI(20:4(5Z,8Z,11Z,14Z)/18:0) is a phosphatidylinositol. Phosphatidylinositols are important lipids, both as a key membrane constituent and as a participant in essential metabolic processes, both directly and via a number of metabolites. Phosphatidylinositols are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to inositol (hexahydroxycyclohexane). Phosphatidylinositols 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. PI(20:4(5Z,8Z,11Z,14Z)/18:0), in particular, consists of one chain of arachidonic acid at the C-1 position and one chain of stearic acid at the C-2 position. The arachidonic acid moiety is derived from animal fats and eggs, while the stearic acid moiety is derived from animal fats, coco butter and sesame oil. The inositol group that is part of every phosphatidylinositol lipid is covalently linked to the phosphate group that acts as a bridge to the lipid tail. In most organisms, the stereochemical form of this inositol is myo-D-inositol (with one axial hydroxyl in position 2 with the remainder equatorial), although other forms can be found in certain plant phosphatidylinositols. Phosphatidylinositol is especially abundant in brain tissue, where it can amount to 10% of the phospholipids, but it is present in all tissues and cell types. There is usually less of it than of phosphatidylcholine, phosphatidylethanolamine and phosphatidylserine. In animal tissues, phosphatidylinositol is the primary source of the arachidonic acid required for biosynthesis of eicosanoids, including prostaglandins, via the action of the enzyme phospholipase A2. Phosphatidylinositol can be 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 by a specific kinase. Seven different isomers are known, but the most important in both quantitative and biological terms are phosphatidylinositol 4-phosphate and phosphatidylinositol 4,5-bisphosphate. Phosphatidylinositol and the phosphatidylinositol phosphates are the main source of diacylglycerols that serve as signaling molecules, via the action of phospholipase C enzymes.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PIs contain almost exclusively stearic acid at carbon 1 and arachidonic acid at carbon 2. PIs composed exclusively of non-phosphorylated inositol exhibit a net charge of -1 at physiological pH. Molecules with phosphorylated inositol (such as PIP, PIP2, PIP3, etc.) are termed polyphosphoinositides. The polyphosphoinositides are important intracellular transducers of signals emanating from the plasma membrane. The synthesis of PI involves CDP-activated 1,2-diacylglycerol condensation with myo-inositol.
Structure
Data?1582752759
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0009894 (PI(20:4(5Z,8Z,11Z,14Z)/18:0))


  Mrv1652312131717262D          

 62 62  0  0  1  0            999 V2000
   23.8991   -4.9210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.6156   -3.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3967   -4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4515   -3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7029   -4.9829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.9317   -4.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8473   -4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9435   -3.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3633   -4.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0891   -4.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9994   -3.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9369   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6042   -5.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8989   -5.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1938   -5.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1423   -5.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4886   -5.7834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0145   -5.2093    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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   20.3600   -6.4331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6294   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4873   -5.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2018   -5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7741   -4.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646   -6.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8107   -6.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8107   -7.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  0  0  0  0
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 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
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 18 20  2  0  0  0  0
 18  7  1  0  0  0  0
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 62 61  2  0  0  0  0
 21 61  1  0  0  0  0
M  END
Download

3D MOL for HMDB0009894 (PI(20:4(5Z,8Z,11Z,14Z)/18:0))

HMDB0009894
     RDKit          3D
PI(20:4(5Z,8Z,11Z,14Z)/18:0)
144144  0  0  0  0  0  0  0  0999 V2000
   -0.9240   -3.1634   -2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -4.4633   -2.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -4.8201   -3.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -3.7862   -4.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -3.6059   -4.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -2.5857   -5.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461   -1.4489   -5.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -1.0003   -3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489   -0.7605   -3.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6530    0.4120   -2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8233    1.5607   -2.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    2.2774   -1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144    1.9794   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584    0.8818    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -0.0625    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959   -0.1774    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.6531    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.1943    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    0.8686    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    0.3248    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763   -0.9210    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    1.0933    0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.5255   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.5903   -0.6308 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6307    0.9335   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    0.0574   -2.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4467   -2.2569   -3.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    0.1063   -3.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    0.9970   -4.4067 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6363    2.3669   -4.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542    2.3103   -4.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6212    2.9953   -6.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222    3.2433   -7.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    1.5626   -6.6243 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2172    1.2542   -7.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335    0.6387   -5.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089   -0.6886   -6.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    2.4616    0.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8695    4.2059   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    4.8237    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    4.9551    2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    5.3438    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    5.6130    2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2100   -0.1067    4.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -1.1712    4.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -2.4856    4.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -3.5132    3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -4.8537    3.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -5.3139    4.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -3.2048   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -3.0688   -2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -2.2769   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -5.2565   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -4.4778   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -5.0154   -4.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -5.7800   -4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -4.1962   -5.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -2.8386   -4.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -4.6345   -4.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -3.4853   -3.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -2.8548   -6.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1246   -0.7908   -5.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -1.8381   -2.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345   -0.2117   -3.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9250   -1.6356   -3.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7319    0.5119   -2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4374    2.3640   -3.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9280    1.5369   -3.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8700    3.2396   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0009894 (PI(20:4(5Z,8Z,11Z,14Z)/18:0))


  Mrv1652312131717262D          

 62 62  0  0  1  0            999 V2000
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   24.6156   -3.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3967   -4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4515   -3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7029   -4.9829    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.9317   -4.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8473   -4.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9435   -3.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3633   -4.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0891   -4.1021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9994   -3.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9369   -3.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8989   -5.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1938   -5.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1423   -5.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7741   -4.5459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8107   -7.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 13  1  0  0  0  0
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 21 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0009894

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,39,42-47,50-54H,3-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,23-22-,29-27-/t39-,42?,43-,44?,45?,46?,47-/m1/s1

> <INCHI_KEY>
CBYJKEBKBMWPMN-ITNYWZHKSA-N

> <FORMULA>
C47H83O13P

> <MOLECULAR_WEIGHT>
887.1279

> <EXACT_MASS>
886.557129254

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
102.12042704724942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
7.49

> <JCHEM_LOGP>
10.213781253333337

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.360530531715522

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.833255246203132

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
242.64020000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0009894 (PI(20:4(5Z,8Z,11Z,14Z)/18:0))

HMDB0009894
     RDKit          3D
PI(20:4(5Z,8Z,11Z,14Z)/18:0)
144144  0  0  0  0  0  0  0  0999 V2000
   -0.9240   -3.1634   -2.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6185   -4.4633   -2.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -4.8201   -3.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630   -3.7862   -4.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427   -3.6059   -4.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2064   -2.5857   -5.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7461   -1.4489   -5.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770   -1.0003   -3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489   -0.7605   -3.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6530    0.4120   -2.8040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8233    1.5607   -2.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4963    2.2774   -1.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144    1.9794   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584    0.8818    0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9628   -0.0625    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959   -0.1774    1.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6462    0.6531    1.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.1943    0.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3517    0.8686    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    0.3248    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763   -0.9210    0.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    1.0933    0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    0.5255   -0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    1.5903   -0.6308 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6307    0.9335   -0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4211    0.0574   -2.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8186   -0.7415   -2.5259 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.6777   -0.9980   -1.3064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4467   -2.2569   -3.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7485    0.1063   -3.6334 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    0.9970   -4.4067 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6363    2.3669   -4.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9542    2.3103   -4.7124 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8785    3.3975   -5.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    3.7420   -4.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6212    2.9953   -6.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222    3.2433   -7.2986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    1.5626   -6.6243 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2172    1.2542   -7.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1335    0.6387   -5.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8089   -0.6886   -6.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    2.4616    0.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304    3.8346    0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    4.2059   -0.7792 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5543    4.8237    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065    4.9551    2.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1525    5.3438    1.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    5.6130    2.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    4.6146    2.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4024    4.1493    4.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    3.1207    4.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    2.7670    6.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    1.7665    6.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    0.4434    6.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892   -0.4840    5.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2100   -0.1067    4.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -1.1712    4.5597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -2.4856    4.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706   -3.5132    3.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -4.8537    3.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3357   -5.3139    4.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -3.2048   -1.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -3.0688   -2.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -2.2769   -2.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -5.2565   -1.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -4.4778   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4906   -5.0154   -4.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -5.7800   -4.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -4.1962   -5.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -2.8386   -4.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0778   -4.6345   -4.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7893   -3.4853   -3.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1462   -2.8548   -6.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4308    1.3678    0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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PDB for HMDB0009894 (PI(20:4(5Z,8Z,11Z,14Z)/18:0))

HEADER    PROTEIN                                 13-DEC-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-DEC-17         0                                  
HETATM    1  C   UNK     0      44.612  -9.186   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      45.949  -6.994   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      49.274  -7.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      51.243  -6.976   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      49.845  -9.301   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      46.539  -8.391   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      42.648  -8.707   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      44.695  -7.365   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      51.078  -8.769   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      52.433  -7.657   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      50.399  -6.362   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      46.549  -6.105   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      38.461 -10.036   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      37.145 -10.796   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.828 -10.036   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      39.466 -10.686   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      34.512 -10.796   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      41.094  -9.724   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      41.854 -11.040   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      40.334  -8.407   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      36.447 -12.118   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      38.005 -12.008   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0       7.838 -10.796   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.172 -10.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.506 -10.796   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.839 -10.026   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.173 -10.796   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.507 -10.026   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.840 -10.026   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.174 -10.796   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.508 -10.026   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.842 -10.026   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.175 -10.796   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.509 -10.026   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.843 -10.026   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.176 -10.796   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.510 -10.026   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      27.844 -10.026   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      29.177 -10.796   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.511 -10.026   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      31.845 -10.796   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      33.178 -10.026   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      33.178  -8.486   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.441 -12.118   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.774 -12.888   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.108 -12.118   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.442 -12.888   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      17.775 -12.118   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.109 -12.888   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.443 -12.118   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      21.777 -12.888   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.110 -12.118   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      24.444 -12.888   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      25.778 -12.118   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      27.111 -12.888   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      28.445 -12.118   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      29.779 -12.888   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      31.112 -12.118   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.446 -12.888   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      33.780 -12.118   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      35.113 -12.888   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      35.113 -14.428   0.000  0.00  0.00           O+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   18                                                       
CONECT    8    2                                                            
CONECT    9    5                                                            
CONECT   10    4                                                            
CONECT   11    3                                                            
CONECT   12    6                                                            
CONECT   13   14   16                                                       
CONECT   14   13   15   21   22                                             
CONECT   15   14   17                                                       
CONECT   16   13   18                                                       
CONECT   17   15   42                                                       
CONECT   18   16   19   20    7                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   61                                                       
CONECT   22   14                                                            
CONECT   23   24                                                            
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   17   43                                                  
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   21                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  124    0
END
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3D PDB for HMDB0009894 (PI(20:4(5Z,8Z,11Z,14Z)/18:0))

COMPND    HMDB0009894
HETATM    1  C1  UNL     1      -0.924  -3.163  -2.123  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.619  -4.463  -2.442  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.541  -4.820  -3.899  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.163  -3.786  -4.789  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.643  -3.606  -4.441  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.206  -2.586  -5.347  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.746  -1.449  -5.008  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.877  -1.000  -3.623  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.249  -0.761  -3.197  1.00  0.00           C  
HETATM   10  C10 UNL     1      -6.653   0.412  -2.804  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.823   1.561  -2.748  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.496   2.277  -1.523  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.814   1.979  -0.321  1.00  0.00           C  
HETATM   14  C14 UNL     1      -6.558   0.882   0.184  1.00  0.00           C  
HETATM   15  C15 UNL     1      -5.963  -0.063   1.140  1.00  0.00           C  
HETATM   16  C16 UNL     1      -4.796  -0.177   1.663  1.00  0.00           C  
HETATM   17  C17 UNL     1      -3.646   0.653   1.436  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.419  -0.194   0.952  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.352   0.869   0.779  1.00  0.00           C  
HETATM   20  C20 UNL     1      -0.058   0.325   0.365  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.076  -0.921   0.269  1.00  0.00           O  
HETATM   22  O2  UNL     1       1.053   1.093   0.066  1.00  0.00           O  
HETATM   23  C21 UNL     1       2.296   0.526  -0.320  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.319   1.590  -0.631  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.631   0.933  -0.992  1.00  0.00           C  
HETATM   26  O3  UNL     1       4.421   0.057  -2.055  1.00  0.00           O  
HETATM   27  P1  UNL     1       5.819  -0.741  -2.526  1.00  0.00           P  
HETATM   28  O4  UNL     1       6.678  -0.998  -1.306  1.00  0.00           O  
HETATM   29  O5  UNL     1       5.447  -2.257  -3.229  1.00  0.00           O  
HETATM   30  O6  UNL     1       6.748   0.106  -3.633  1.00  0.00           O  
HETATM   31  C24 UNL     1       6.024   0.997  -4.407  1.00  0.00           C  
HETATM   32  C25 UNL     1       6.636   2.367  -4.262  1.00  0.00           C  
HETATM   33  O7  UNL     1       7.954   2.310  -4.712  1.00  0.00           O  
HETATM   34  C26 UNL     1       5.878   3.397  -5.059  1.00  0.00           C  
HETATM   35  O8  UNL     1       4.721   3.742  -4.361  1.00  0.00           O  
HETATM   36  C27 UNL     1       5.621   2.995  -6.479  1.00  0.00           C  
HETATM   37  O9  UNL     1       6.722   3.243  -7.299  1.00  0.00           O  
HETATM   38  C28 UNL     1       5.190   1.563  -6.624  1.00  0.00           C  
HETATM   39  O10 UNL     1       5.217   1.254  -7.984  1.00  0.00           O  
HETATM   40  C29 UNL     1       6.133   0.639  -5.892  1.00  0.00           C  
HETATM   41  O11 UNL     1       5.809  -0.689  -6.128  1.00  0.00           O  
HETATM   42  O12 UNL     1       3.571   2.462   0.453  1.00  0.00           O  
HETATM   43  C30 UNL     1       3.330   3.835   0.357  1.00  0.00           C  
HETATM   44  O13 UNL     1       2.869   4.206  -0.779  1.00  0.00           O  
HETATM   45  C31 UNL     1       3.554   4.824   1.408  1.00  0.00           C  
HETATM   46  C32 UNL     1       2.307   4.955   2.318  1.00  0.00           C  
HETATM   47  C33 UNL     1       1.152   5.344   1.494  1.00  0.00           C  
HETATM   48  C34 UNL     1      -0.166   5.613   2.058  1.00  0.00           C  
HETATM   49  C35 UNL     1      -0.939   4.615   2.812  1.00  0.00           C  
HETATM   50  C36 UNL     1      -0.402   4.149   4.116  1.00  0.00           C  
HETATM   51  C37 UNL     1      -1.360   3.121   4.760  1.00  0.00           C  
HETATM   52  C38 UNL     1      -0.710   2.767   6.084  1.00  0.00           C  
HETATM   53  C39 UNL     1      -1.467   1.767   6.855  1.00  0.00           C  
HETATM   54  C40 UNL     1      -1.774   0.443   6.307  1.00  0.00           C  
HETATM   55  C41 UNL     1      -0.689  -0.484   5.930  1.00  0.00           C  
HETATM   56  C42 UNL     1       0.210  -0.107   4.819  1.00  0.00           C  
HETATM   57  C43 UNL     1       1.284  -1.171   4.560  1.00  0.00           C  
HETATM   58  C44 UNL     1       0.664  -2.486   4.211  1.00  0.00           C  
HETATM   59  C45 UNL     1       1.771  -3.513   3.946  1.00  0.00           C  
HETATM   60  C46 UNL     1       1.183  -4.854   3.602  1.00  0.00           C  
HETATM   61  C47 UNL     1       0.336  -5.314   4.786  1.00  0.00           C  
HETATM   62  H1  UNL     1      -0.682  -3.205  -1.038  1.00  0.00           H  
HETATM   63  H2  UNL     1       0.022  -3.069  -2.666  1.00  0.00           H  
HETATM   64  H3  UNL     1      -1.589  -2.277  -2.258  1.00  0.00           H  
HETATM   65  H4  UNL     1      -1.043  -5.256  -1.879  1.00  0.00           H  
HETATM   66  H5  UNL     1      -2.642  -4.478  -2.027  1.00  0.00           H  
HETATM   67  H6  UNL     1      -0.491  -5.015  -4.175  1.00  0.00           H  
HETATM   68  H7  UNL     1      -2.083  -5.780  -4.033  1.00  0.00           H  
HETATM   69  H8  UNL     1      -2.160  -4.196  -5.833  1.00  0.00           H  
HETATM   70  H9  UNL     1      -1.628  -2.839  -4.835  1.00  0.00           H  
HETATM   71  H10 UNL     1      -4.078  -4.634  -4.683  1.00  0.00           H  
HETATM   72  H11 UNL     1      -3.789  -3.485  -3.381  1.00  0.00           H  
HETATM   73  H12 UNL     1      -4.146  -2.855  -6.437  1.00  0.00           H  
HETATM   74  H13 UNL     1      -5.125  -0.791  -5.811  1.00  0.00           H  
HETATM   75  H14 UNL     1      -4.513  -1.838  -2.951  1.00  0.00           H  
HETATM   76  H15 UNL     1      -4.135  -0.212  -3.455  1.00  0.00           H  
HETATM   77  H16 UNL     1      -6.925  -1.636  -3.228  1.00  0.00           H  
HETATM   78  H17 UNL     1      -7.732   0.512  -2.551  1.00  0.00           H  
HETATM   79  H18 UNL     1      -6.437   2.364  -3.358  1.00  0.00           H  
HETATM   80  H19 UNL     1      -4.928   1.537  -3.450  1.00  0.00           H  
HETATM   81  H20 UNL     1      -4.870   3.240  -1.632  1.00  0.00           H  
HETATM   82  H21 UNL     1      -5.489   2.728   0.486  1.00  0.00           H  
HETATM   83  H22 UNL     1      -7.150   0.254  -0.511  1.00  0.00           H  
HETATM   84  H23 UNL     1      -7.431   1.368   0.800  1.00  0.00           H  
HETATM   85  H24 UNL     1      -6.701  -0.859   1.493  1.00  0.00           H  
HETATM   86  H25 UNL     1      -4.627  -1.024   2.393  1.00  0.00           H  
HETATM   87  H26 UNL     1      -3.779   1.321   0.578  1.00  0.00           H  
HETATM   88  H27 UNL     1      -3.243   1.169   2.335  1.00  0.00           H  
HETATM   89  H28 UNL     1      -2.651  -0.574  -0.060  1.00  0.00           H  
HETATM   90  H29 UNL     1      -2.174  -0.963   1.680  1.00  0.00           H  
HETATM   91  H30 UNL     1      -1.266   1.372   1.785  1.00  0.00           H  
HETATM   92  H31 UNL     1      -1.706   1.594   0.025  1.00  0.00           H  
HETATM   93  H32 UNL     1       2.679  -0.071   0.516  1.00  0.00           H  
HETATM   94  H33 UNL     1       2.179  -0.148  -1.192  1.00  0.00           H  
HETATM   95  H34 UNL     1       2.946   2.114  -1.532  1.00  0.00           H  
HETATM   96  H35 UNL     1       5.319   1.727  -1.387  1.00  0.00           H  
HETATM   97  H36 UNL     1       5.070   0.415  -0.112  1.00  0.00           H  
HETATM   98  H37 UNL     1       5.207  -2.901  -2.539  1.00  0.00           H  
HETATM   99  H38 UNL     1       4.967   0.972  -4.129  1.00  0.00           H  
HETATM  100  H39 UNL     1       6.583   2.666  -3.197  1.00  0.00           H  
HETATM  101  H40 UNL     1       8.566   2.011  -4.004  1.00  0.00           H  
HETATM  102  H41 UNL     1       6.531   4.316  -5.076  1.00  0.00           H  
HETATM  103  H42 UNL     1       4.283   2.960  -3.946  1.00  0.00           H  
HETATM  104  H43 UNL     1       4.762   3.620  -6.844  1.00  0.00           H  
HETATM  105  H44 UNL     1       7.113   4.134  -7.121  1.00  0.00           H  
HETATM  106  H45 UNL     1       4.174   1.458  -6.202  1.00  0.00           H  
HETATM  107  H46 UNL     1       5.099   2.092  -8.511  1.00  0.00           H  
HETATM  108  H47 UNL     1       7.151   0.856  -6.268  1.00  0.00           H  
HETATM  109  H48 UNL     1       4.835  -0.858  -6.118  1.00  0.00           H  
HETATM  110  H49 UNL     1       4.390   4.598   2.079  1.00  0.00           H  
HETATM  111  H50 UNL     1       3.744   5.813   0.945  1.00  0.00           H  
HETATM  112  H51 UNL     1       2.268   3.960   2.808  1.00  0.00           H  
HETATM  113  H52 UNL     1       2.554   5.728   3.054  1.00  0.00           H  
HETATM  114  H53 UNL     1       1.015   4.549   0.694  1.00  0.00           H  
HETATM  115  H54 UNL     1       1.481   6.232   0.865  1.00  0.00           H  
HETATM  116  H55 UNL     1      -0.863   5.939   1.195  1.00  0.00           H  
HETATM  117  H56 UNL     1      -0.176   6.570   2.686  1.00  0.00           H  
HETATM  118  H57 UNL     1      -1.241   3.730   2.164  1.00  0.00           H  
HETATM  119  H58 UNL     1      -1.956   5.104   3.020  1.00  0.00           H  
HETATM  120  H59 UNL     1       0.560   3.637   4.043  1.00  0.00           H  
HETATM  121  H60 UNL     1      -0.346   4.972   4.856  1.00  0.00           H  
HETATM  122  H61 UNL     1      -2.351   3.568   4.950  1.00  0.00           H  
HETATM  123  H62 UNL     1      -1.468   2.227   4.129  1.00  0.00           H  
HETATM  124  H63 UNL     1      -0.794   3.737   6.752  1.00  0.00           H  
HETATM  125  H64 UNL     1       0.365   2.629   6.067  1.00  0.00           H  
HETATM  126  H65 UNL     1      -2.430   2.274   7.199  1.00  0.00           H  
HETATM  127  H66 UNL     1      -0.907   1.645   7.853  1.00  0.00           H  
HETATM  128  H67 UNL     1      -2.529  -0.062   6.995  1.00  0.00           H  
HETATM  129  H68 UNL     1      -2.368   0.626   5.351  1.00  0.00           H  
HETATM  130  H69 UNL     1      -0.086  -0.788   6.840  1.00  0.00           H  
HETATM  131  H70 UNL     1      -1.228  -1.441   5.586  1.00  0.00           H  
HETATM  132  H71 UNL     1       0.755   0.824   4.996  1.00  0.00           H  
HETATM  133  H72 UNL     1      -0.331   0.021   3.843  1.00  0.00           H  
HETATM  134  H73 UNL     1       1.938  -1.266   5.458  1.00  0.00           H  
HETATM  135  H74 UNL     1       1.880  -0.818   3.703  1.00  0.00           H  
HETATM  136  H75 UNL     1       0.040  -2.882   5.060  1.00  0.00           H  
HETATM  137  H76 UNL     1       0.065  -2.424   3.302  1.00  0.00           H  
HETATM  138  H77 UNL     1       2.336  -3.610   4.896  1.00  0.00           H  
HETATM  139  H78 UNL     1       2.430  -3.186   3.142  1.00  0.00           H  
HETATM  140  H79 UNL     1       0.528  -4.724   2.725  1.00  0.00           H  
HETATM  141  H80 UNL     1       1.981  -5.591   3.430  1.00  0.00           H  
HETATM  142  H81 UNL     1      -0.703  -4.980   4.649  1.00  0.00           H  
HETATM  143  H82 UNL     1       0.416  -6.419   4.914  1.00  0.00           H  
HETATM  144  H83 UNL     1       0.774  -4.840   5.697  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3   65   66
CONECT    3    4   67   68
CONECT    4    5   69   70
CONECT    5    6   71   72
CONECT    6    7    7   73
CONECT    7    8   74
CONECT    8    9   75   76
CONECT    9   10   10   77
CONECT   10   11   78
CONECT   11   12   79   80
CONECT   12   13   13   81
CONECT   13   14   82
CONECT   14   15   83   84
CONECT   15   16   16   85
CONECT   16   17   86
CONECT   17   18   87   88
CONECT   18   19   89   90
CONECT   19   20   91   92
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   93   94
CONECT   24   25   42   95
CONECT   25   26   96   97
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29   98
CONECT   30   31
CONECT   31   32   40   99
CONECT   32   33   34  100
CONECT   33  101
CONECT   34   35   36  102
CONECT   35  103
CONECT   36   37   38  104
CONECT   37  105
CONECT   38   39   40  106
CONECT   39  107
CONECT   40   41  108
CONECT   41  109
CONECT   42   43
CONECT   43   44   44   45
CONECT   45   46  110  111
CONECT   46   47  112  113
CONECT   47   48  114  115
CONECT   48   49  116  117
CONECT   49   50  118  119
CONECT   50   51  120  121
CONECT   51   52  122  123
CONECT   52   53  124  125
CONECT   53   54  126  127
CONECT   54   55  128  129
CONECT   55   56  130  131
CONECT   56   57  132  133
CONECT   57   58  134  135
CONECT   58   59  136  137
CONECT   59   60  138  139
CONECT   60   61  140  141
CONECT   61  142  143  144
END
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SMILES for HMDB0009894 (PI(20:4(5Z,8Z,11Z,14Z)/18:0))

[H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCC
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INCHI for HMDB0009894 (PI(20:4(5Z,8Z,11Z,14Z)/18:0))

InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,39,42-47,50-54H,3-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,23-22-,29-27-/t39-,42?,43-,44?,45?,46?,47-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Arachidonoyl-2-stearoyl-sn-glycero-3-phosphoinositolHMDB
PIno(20:4/18:0)HMDB
PI(20:4/18:0)HMDB
PI(38:4)HMDB
PIno(38:4)HMDB
1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)HMDB
Phosphatidylinositol(38:4)HMDB
1-(5Z,8Z,11Z,14Z-Eicosatetraenoyl)-2-octadecanoyl-sn-glycero-3-phosphoinositolHMDB
Phosphatidylinositol(20:4/18:0)HMDB
PI(20:4(5Z,8Z,11Z,14Z)/18:0)Lipid Annotator
Chemical FormulaC47H83O13P
Average Molecular Weight887.1279
Monoisotopic Molecular Weight886.557129254
IUPAC Name[(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecanoyloxy)propoxy]({[(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name(2R)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-2-(octadecanoyloxy)propoxy([(1s,3R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)57-37-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)59-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22-23,27,29,39,42-47,50-54H,3-10,12,14-16,18,20-21,24-26,28,30-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,23-22-,29-27-/t39-,42?,43-,44?,45?,46?,47-/m1/s1
InChI KeyCBYJKEBKBMWPMN-ITNYWZHKSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylinositols. These are glycerophosphoinositols where the glycerol is esterified with two fatty acids.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositols
Direct ParentPhosphatidylinositols
Alternative Parents
Substituents
  • Diacylglycerophosphoinositol
  • Inositol phosphate
  • Cyclohexanol
  • Dialkyl phosphate
  • Fatty acid ester
  • Cyclitol or derivatives
  • Fatty acyl
  • Alkyl phosphate
  • Dicarboxylic acid or derivatives
  • Phosphoric acid ester
  • Organic phosphoric acid derivative
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Polyol
  • Hydrocarbon derivative
  • Organic oxide
  • Alcohol
  • Carbonyl group
  • Organic oxygen compound
  • Organooxygen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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 Solubility0.0004 g/LALOGPS
logP7.49ALOGPS
logP10.21ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)1.83ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area209.51 ŲChemAxon
Rotatable Bond Count40ChemAxon
Refractivity242.64 m³·mol⁻¹ChemAxon
Polarizability102.12 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]+296.38330932474
DeepCCS[M-H]-294.48830932474
DeepCCS[M-2H]-327.7930932474
DeepCCS[M+Na]+302.15330932474
AllCCS[M+H]+301.032859911
AllCCS[M+H-H2O]+301.332859911
AllCCS[M+NH4]+300.732859911
AllCCS[M+Na]+300.632859911
AllCCS[M-H]-295.032859911
AllCCS[M+Na-2H]-301.732859911
AllCCS[M+HCOO]-309.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PI(20:4(5Z,8Z,11Z,14Z)/18:0)[H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCC5084.4Standard polar33892256
PI(20:4(5Z,8Z,11Z,14Z)/18:0)[H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCC5071.5Standard non polar33892256
PI(20:4(5Z,8Z,11Z,14Z)/18:0)[H][C@@](COC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(COP(O)(=O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCC6266.6Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:4(5Z,8Z,11Z,14Z)/18:0) 10V, Positive-QTOFsplash10-00kr-0191114150-7b5b82963c1597d2af882017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:4(5Z,8Z,11Z,14Z)/18:0) 20V, Positive-QTOFsplash10-014r-0092002010-6e67a79c617d89e058832017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:4(5Z,8Z,11Z,14Z)/18:0) 40V, Positive-QTOFsplash10-01ot-4695103010-aa833252db094d8743fd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:4(5Z,8Z,11Z,14Z)/18:0) 10V, Negative-QTOFsplash10-0f79-0094002030-b08d4c32c8dea338758c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:4(5Z,8Z,11Z,14Z)/18:0) 20V, Negative-QTOFsplash10-0zi9-4195001010-936f4c941f8c8e6aae4b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:4(5Z,8Z,11Z,14Z)/18:0) 40V, Negative-QTOFsplash10-004i-9030000000-65f38cc1672cc557cd102017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:4(5Z,8Z,11Z,14Z)/18:0) 10V, Negative-QTOFsplash10-000i-0000000090-27314340f91c3ec08dca2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:4(5Z,8Z,11Z,14Z)/18:0) 20V, Negative-QTOFsplash10-000i-0000000090-27314340f91c3ec08dca2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(20:4(5Z,8Z,11Z,14Z)/18:0) 40V, Negative-QTOFsplash10-015i-0060907010-37b132f306dd2e47ddaa2021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
Tissue Locations
  • All Tissues
  • Brain
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified11.0 +/- 0.7 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID89110
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