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Showing metabocard for PI(18:0/20:4(5Z,8Z,11Z,14Z)) (HMDB0009815)

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enzymes (80) Show 80 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-12 02:00:14 UTC
Update Date2022-03-07 02:50:42 UTC
HMDB IDHMDB0009815
Secondary Accession Numbers
  • HMDB09815
Metabolite Identification
Common NamePI(18:0/20:4(5Z,8Z,11Z,14Z))
DescriptionPI(18:0/20:4(5Z,8Z,11Z,14Z)) 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(18:0/20:4(5Z,8Z,11Z,14Z)), in particular, consists of one chain of stearic acid at the C-1 position and one chain of arachidonic acid at the C-2 position. The stearic acid moiety is derived from animal fats, coco butter and sesame oil, while the arachidonic acid moiety is derived from animal fats and eggs. 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?1582752749
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0009815 (PI(18:0/20:4(5Z,8Z,11Z,14Z)))

PI(18:0/20:4(5Z,8Z,11Z,14Z))
  Mrv1652303062020222D          

 61 61  0  0  0  0            999 V2000
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10022.245710011.1010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0009815 (PI(18:0/20:4(5Z,8Z,11Z,14Z)))

HMDB0009815
     RDKit          3D
PI(18:0/20:4(5Z,8Z,11Z,14Z))
144144  0  0  0  0  0  0  0  0999 V2000
    0.2569    8.9397   -4.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587    8.6973   -2.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    8.9122   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2266    7.9746   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    8.1111   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    7.8593    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    6.9390    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    5.9864    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381    6.0773    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    5.0795    1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361    3.7736    1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114    2.7390    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909    1.6971    2.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    1.4157    3.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9185    0.1527    3.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8168   -0.1411   -5.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1375    0.7951   -5.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -3.2593    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9591   -0.9455    4.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4996   -2.5460    6.2751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1067   -3.2061    7.3660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4716   -3.4193    5.6380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0651   -4.3218    6.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974    8.7200   -4.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    8.2335   -4.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773   10.0088   -4.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3597    7.6233   -2.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    9.2915   -2.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    8.7786   -0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4442    9.9615   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    8.2187   -3.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    6.9313   -2.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    7.4836   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8228    9.1925   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    8.5166    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    6.8587    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929    4.9987    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    6.3637   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6180    7.0177    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931    5.2369    2.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    3.8050    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835    3.6425    3.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0536    2.8813    0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7568    0.9563    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6563    1.1150    4.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3085    2.2238    4.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4572   -0.7218    3.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0009815 (PI(18:0/20:4(5Z,8Z,11Z,14Z)))

PI(18:0/20:4(5Z,8Z,11Z,14Z))
  Mrv1652303062020222D          

 61 61  0  0  0  0            999 V2000
10020.820210011.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.104210012.3368    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10019.390510011.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.676610012.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.962910011.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10017.249110012.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.535310011.9268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10010.108810012.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 21  1  1  6  0  0  0
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M  END
> <DATABASE_ID>
HMDB0009815

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
KRTOMQDUKGRFDJ-ZAHDIIMDSA-N

> <FORMULA>
C47H83O13P

> <MOLECULAR_WEIGHT>
887.142

> <EXACT_MASS>
886.557129731

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
144

> <JCHEM_AVERAGE_POLARIZABILITY>
103.61913575586374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.50

> <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>
1.8332552462030662

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6458130204247565

> <JCHEM_POLAR_SURFACE_AREA>
209.50999999999996

> <JCHEM_REFRACTIVITY>
242.64020000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.94e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0009815 (PI(18:0/20:4(5Z,8Z,11Z,14Z)))

HMDB0009815
     RDKit          3D
PI(18:0/20:4(5Z,8Z,11Z,14Z))
144144  0  0  0  0  0  0  0  0999 V2000
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    2.2266    7.9746   -2.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    8.1111   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2404    7.8593    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    6.9390    0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    5.9864    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0381    6.0773    1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5437    5.0795    1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361    3.7736    1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114    2.7390    1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909    1.6971    2.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6833    1.4157    3.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4716   -3.4193    5.6380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0651   -4.3218    6.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0009815 (PI(18:0/20:4(5Z,8Z,11Z,14Z)))

HEADER    PROTEIN                                 06-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PI(18:0/20:4(5Z,8Z,11Z,14Z))                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-20         0                                  
HETATM    1  O   UNK     0    8705.5318688.930   0.000  0.00  0.00           O+0
HETATM    2  P   UNK     0    8704.1958689.695   0.000  0.00  0.00           P+0
HETATM    3  O   UNK     0    8702.8628688.930   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0    8701.5308689.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8700.1978688.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8698.8658689.695   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0    8697.5338688.930   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0    8700.1978687.389   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0    8704.9668691.029   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8703.4278691.029   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8708.1928687.389   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8710.8618688.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8705.5318692.006   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0    8708.1928693.545   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0    8710.8618692.006   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0    8708.1948688.926   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8709.5288689.696   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8709.5288691.236   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8708.1948692.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8706.8618691.236   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8706.8618689.696   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8696.2018689.703   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0    8696.2018691.143   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0    8694.8688688.932   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8693.5358689.703   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8692.2028688.932   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8690.8698689.703   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8689.5368688.932   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0    8688.2028689.703   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0    8686.8698688.932   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8685.5368689.703   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8684.2038688.932   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8682.8708689.703   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8681.5378688.932   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8680.2048689.703   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8678.8718688.932   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8677.5388689.703   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8676.2058688.932   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8674.8728689.703   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8673.5398688.932   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8698.8648686.619   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0    8698.8648685.179   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0    8697.5318687.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0    8696.1988686.619   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0    8694.8658687.390   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0    8693.5328686.619   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0    8691.9928686.619   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0    8690.6598687.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0    8689.3268686.619   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0    8687.7868686.619   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0    8686.4538687.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0    8685.1198686.619   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0    8683.5798686.619   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0    8682.2468687.390   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0    8680.9138686.619   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0    8679.3738686.619   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0    8678.0408687.390   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0    8676.7078686.619   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0    8675.3748687.390   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0    8674.0418686.619   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0    8672.7088687.390   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3    9   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   22                                                       
CONECT    8    5   41                                                       
CONECT    9    2                                                            
CONECT   10    2                                                            
CONECT   11   16                                                            
CONECT   12   17                                                            
CONECT   13   20                                                            
CONECT   14   19                                                            
CONECT   15   18                                                            
CONECT   16   17   21   11                                                  
CONECT   17   16   18   12                                                  
CONECT   18   17   19   15                                                  
CONECT   19   18   20   14                                                  
CONECT   20   19   21   13                                                  
CONECT   21   16   20    1                                                  
CONECT   22    7   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   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                                                            
CONECT   41    8   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   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                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END
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3D PDB for HMDB0009815 (PI(18:0/20:4(5Z,8Z,11Z,14Z)))

COMPND    HMDB0009815
HETATM    1  C1  UNL     1       0.257   8.940  -4.043  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.059   8.697  -2.599  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.133   8.912  -1.687  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.227   7.975  -2.079  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.484   8.111  -1.227  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.240   7.859   0.180  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.779   6.939   0.951  1.00  0.00           C  
HETATM    8  C8  UNL     1       4.765   5.986   0.444  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.038   6.077   1.222  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.544   5.080   1.929  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.836   3.774   1.984  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.711   2.739   1.433  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.091   1.697   2.077  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.683   1.416   3.472  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.919   0.153   3.435  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.677   0.063   3.832  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.927   1.195   4.354  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.763   1.744   3.656  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.596   0.934   3.304  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.861  -0.069   2.270  1.00  0.00           C  
HETATM   21  O1  UNL     1       2.974  -0.141   1.726  1.00  0.00           O  
HETATM   22  O2  UNL     1       0.862  -0.947   1.884  1.00  0.00           O  
HETATM   23  C21 UNL     1       1.179  -1.908   0.860  1.00  0.00           C  
HETATM   24  C22 UNL     1       0.432  -1.445  -0.403  1.00  0.00           C  
HETATM   25  O3  UNL     1       0.764  -2.390  -1.421  1.00  0.00           O  
HETATM   26  C23 UNL     1       0.222  -2.239  -2.710  1.00  0.00           C  
HETATM   27  O4  UNL     1      -0.528  -1.261  -2.859  1.00  0.00           O  
HETATM   28  C24 UNL     1       0.516  -3.171  -3.811  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.627  -4.220  -3.927  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.700  -4.870  -2.580  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.662  -5.962  -2.387  1.00  0.00           C  
HETATM   32  C28 UNL     1      -3.092  -5.657  -2.627  1.00  0.00           C  
HETATM   33  C29 UNL     1      -3.677  -4.525  -1.837  1.00  0.00           C  
HETATM   34  C30 UNL     1      -5.197  -4.508  -2.043  1.00  0.00           C  
HETATM   35  C31 UNL     1      -5.906  -3.443  -1.343  1.00  0.00           C  
HETATM   36  C32 UNL     1      -5.822  -2.022  -1.720  1.00  0.00           C  
HETATM   37  C33 UNL     1      -6.496  -1.650  -2.974  1.00  0.00           C  
HETATM   38  C34 UNL     1      -6.117  -2.119  -4.288  1.00  0.00           C  
HETATM   39  C35 UNL     1      -4.782  -1.664  -4.857  1.00  0.00           C  
HETATM   40  C36 UNL     1      -4.817  -0.141  -5.002  1.00  0.00           C  
HETATM   41  C37 UNL     1      -3.639   0.458  -5.649  1.00  0.00           C  
HETATM   42  C38 UNL     1      -2.309   0.254  -5.018  1.00  0.00           C  
HETATM   43  C39 UNL     1      -1.231   0.971  -5.843  1.00  0.00           C  
HETATM   44  C40 UNL     1       0.138   0.795  -5.237  1.00  0.00           C  
HETATM   45  C41 UNL     1       0.618  -3.259   1.181  1.00  0.00           C  
HETATM   46  O5  UNL     1       1.051  -3.804   2.369  1.00  0.00           O  
HETATM   47  P1  UNL     1       0.370  -5.321   2.661  1.00  0.00           P  
HETATM   48  O6  UNL     1      -0.635  -5.638   1.574  1.00  0.00           O  
HETATM   49  O7  UNL     1       1.598  -6.504   2.678  1.00  0.00           O  
HETATM   50  O8  UNL     1      -0.336  -5.339   4.194  1.00  0.00           O  
HETATM   51  C42 UNL     1      -1.014  -4.179   4.447  1.00  0.00           C  
HETATM   52  C43 UNL     1      -2.498  -4.386   4.682  1.00  0.00           C  
HETATM   53  O9  UNL     1      -2.942  -5.263   3.700  1.00  0.00           O  
HETATM   54  C44 UNL     1      -3.156  -3.027   4.458  1.00  0.00           C  
HETATM   55  O10 UNL     1      -4.517  -3.094   4.624  1.00  0.00           O  
HETATM   56  C45 UNL     1      -2.497  -1.981   5.311  1.00  0.00           C  
HETATM   57  O11 UNL     1      -1.959  -0.945   4.576  1.00  0.00           O  
HETATM   58  C46 UNL     1      -1.500  -2.546   6.275  1.00  0.00           C  
HETATM   59  O12 UNL     1      -2.107  -3.206   7.366  1.00  0.00           O  
HETATM   60  C47 UNL     1      -0.472  -3.419   5.638  1.00  0.00           C  
HETATM   61  O13 UNL     1       0.065  -4.322   6.557  1.00  0.00           O  
HETATM   62  H1  UNL     1      -0.697   8.720  -4.609  1.00  0.00           H  
HETATM   63  H2  UNL     1       0.994   8.233  -4.428  1.00  0.00           H  
HETATM   64  H3  UNL     1       0.477  10.009  -4.265  1.00  0.00           H  
HETATM   65  H4  UNL     1      -0.360   7.623  -2.505  1.00  0.00           H  
HETATM   66  H5  UNL     1      -0.934   9.292  -2.277  1.00  0.00           H  
HETATM   67  H6  UNL     1       0.788   8.779  -0.642  1.00  0.00           H  
HETATM   68  H7  UNL     1       1.444   9.962  -1.784  1.00  0.00           H  
HETATM   69  H8  UNL     1       2.541   8.219  -3.109  1.00  0.00           H  
HETATM   70  H9  UNL     1       1.867   6.931  -2.066  1.00  0.00           H  
HETATM   71  H10 UNL     1       4.227   7.484  -1.711  1.00  0.00           H  
HETATM   72  H11 UNL     1       3.823   9.193  -1.355  1.00  0.00           H  
HETATM   73  H12 UNL     1       2.508   8.517   0.688  1.00  0.00           H  
HETATM   74  H13 UNL     1       3.496   6.859   2.018  1.00  0.00           H  
HETATM   75  H14 UNL     1       4.393   4.999   0.227  1.00  0.00           H  
HETATM   76  H15 UNL     1       5.104   6.364  -0.590  1.00  0.00           H  
HETATM   77  H16 UNL     1       6.618   7.018   1.230  1.00  0.00           H  
HETATM   78  H17 UNL     1       7.493   5.237   2.471  1.00  0.00           H  
HETATM   79  H18 UNL     1       4.932   3.805   1.382  1.00  0.00           H  
HETATM   80  H19 UNL     1       5.583   3.642   3.072  1.00  0.00           H  
HETATM   81  H20 UNL     1       7.054   2.881   0.399  1.00  0.00           H  
HETATM   82  H21 UNL     1       7.757   0.956   1.590  1.00  0.00           H  
HETATM   83  H22 UNL     1       7.656   1.115   4.028  1.00  0.00           H  
HETATM   84  H23 UNL     1       6.309   2.224   4.056  1.00  0.00           H  
HETATM   85  H24 UNL     1       6.457  -0.722   3.049  1.00  0.00           H  
HETATM   86  H25 UNL     1       4.203  -0.957   3.798  1.00  0.00           H  
HETATM   87  H26 UNL     1       4.594   2.017   4.781  1.00  0.00           H  
HETATM   88  H27 UNL     1       3.489   0.803   5.378  1.00  0.00           H  
HETATM   89  H28 UNL     1       2.390   2.613   4.318  1.00  0.00           H  
HETATM   90  H29 UNL     1       3.106   2.304   2.731  1.00  0.00           H  
HETATM   91  H30 UNL     1       0.685   1.543   3.055  1.00  0.00           H  
HETATM   92  H31 UNL     1       1.242   0.328   4.209  1.00  0.00           H  
HETATM   93  H32 UNL     1       2.239  -1.878   0.570  1.00  0.00           H  
HETATM   94  H33 UNL     1       0.697  -0.425  -0.676  1.00  0.00           H  
HETATM   95  H34 UNL     1      -0.644  -1.600  -0.193  1.00  0.00           H  
HETATM   96  H35 UNL     1       1.470  -3.736  -3.640  1.00  0.00           H  
HETATM   97  H36 UNL     1       0.590  -2.705  -4.807  1.00  0.00           H  
HETATM   98  H37 UNL     1      -0.240  -4.961  -4.644  1.00  0.00           H  
HETATM   99  H38 UNL     1      -1.523  -3.684  -4.234  1.00  0.00           H  
HETATM  100  H39 UNL     1      -0.905  -4.038  -1.852  1.00  0.00           H  
HETATM  101  H40 UNL     1       0.333  -5.275  -2.383  1.00  0.00           H  
HETATM  102  H41 UNL     1      -1.426  -6.867  -3.025  1.00  0.00           H  
HETATM  103  H42 UNL     1      -1.599  -6.357  -1.310  1.00  0.00           H  
HETATM  104  H43 UNL     1      -3.207  -5.472  -3.741  1.00  0.00           H  
HETATM  105  H44 UNL     1      -3.682  -6.570  -2.348  1.00  0.00           H  
HETATM  106  H45 UNL     1      -3.204  -3.591  -2.135  1.00  0.00           H  
HETATM  107  H46 UNL     1      -3.473  -4.709  -0.760  1.00  0.00           H  
HETATM  108  H47 UNL     1      -5.354  -4.633  -3.108  1.00  0.00           H  
HETATM  109  H48 UNL     1      -5.569  -5.494  -1.590  1.00  0.00           H  
HETATM  110  H49 UNL     1      -7.015  -3.743  -1.345  1.00  0.00           H  
HETATM  111  H50 UNL     1      -5.667  -3.559  -0.222  1.00  0.00           H  
HETATM  112  H51 UNL     1      -4.771  -1.631  -1.644  1.00  0.00           H  
HETATM  113  H52 UNL     1      -6.347  -1.439  -0.892  1.00  0.00           H  
HETATM  114  H53 UNL     1      -7.595  -1.963  -2.824  1.00  0.00           H  
HETATM  115  H54 UNL     1      -6.624  -0.507  -3.006  1.00  0.00           H  
HETATM  116  H55 UNL     1      -6.336  -3.187  -4.491  1.00  0.00           H  
HETATM  117  H56 UNL     1      -6.866  -1.610  -5.026  1.00  0.00           H  
HETATM  118  H57 UNL     1      -4.665  -2.157  -5.839  1.00  0.00           H  
HETATM  119  H58 UNL     1      -3.924  -1.911  -4.235  1.00  0.00           H  
HETATM  120  H59 UNL     1      -5.081   0.317  -4.017  1.00  0.00           H  
HETATM  121  H60 UNL     1      -5.710   0.086  -5.653  1.00  0.00           H  
HETATM  122  H61 UNL     1      -3.567   0.042  -6.704  1.00  0.00           H  
HETATM  123  H62 UNL     1      -3.789   1.578  -5.783  1.00  0.00           H  
HETATM  124  H63 UNL     1      -2.097  -0.854  -5.048  1.00  0.00           H  
HETATM  125  H64 UNL     1      -2.226   0.579  -3.977  1.00  0.00           H  
HETATM  126  H65 UNL     1      -1.427   2.062  -5.868  1.00  0.00           H  
HETATM  127  H66 UNL     1      -1.266   0.628  -6.900  1.00  0.00           H  
HETATM  128  H67 UNL     1       0.077   1.134  -4.168  1.00  0.00           H  
HETATM  129  H68 UNL     1       0.889   1.416  -5.757  1.00  0.00           H  
HETATM  130  H69 UNL     1       0.471  -0.256  -5.299  1.00  0.00           H  
HETATM  131  H70 UNL     1      -0.499  -3.108   1.271  1.00  0.00           H  
HETATM  132  H71 UNL     1       0.781  -3.970   0.341  1.00  0.00           H  
HETATM  133  H72 UNL     1       2.425  -6.154   3.072  1.00  0.00           H  
HETATM  134  H73 UNL     1      -0.910  -3.502   3.576  1.00  0.00           H  
HETATM  135  H74 UNL     1      -2.624  -4.759   5.703  1.00  0.00           H  
HETATM  136  H75 UNL     1      -3.439  -4.780   2.990  1.00  0.00           H  
HETATM  137  H76 UNL     1      -2.939  -2.765   3.399  1.00  0.00           H  
HETATM  138  H77 UNL     1      -4.996  -2.531   3.946  1.00  0.00           H  
HETATM  139  H78 UNL     1      -3.315  -1.529   5.946  1.00  0.00           H  
HETATM  140  H79 UNL     1      -0.975  -0.957   4.520  1.00  0.00           H  
HETATM  141  H80 UNL     1      -0.960  -1.674   6.739  1.00  0.00           H  
HETATM  142  H81 UNL     1      -1.497  -3.206   8.124  1.00  0.00           H  
HETATM  143  H82 UNL     1       0.384  -2.782   5.282  1.00  0.00           H  
HETATM  144  H83 UNL     1       1.046  -4.348   6.510  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   45   93
CONECT   24   25   94   95
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   96   97
CONECT   29   30   98   99
CONECT   30   31  100  101
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35  108  109
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38  114  115
CONECT   38   39  116  117
CONECT   39   40  118  119
CONECT   40   41  120  121
CONECT   41   42  122  123
CONECT   42   43  124  125
CONECT   43   44  126  127
CONECT   44  128  129  130
CONECT   45   46  131  132
CONECT   46   47
CONECT   47   48   48   49   50
CONECT   49  133
CONECT   50   51
CONECT   51   52   60  134
CONECT   52   53   54  135
CONECT   53  136
CONECT   54   55   56  137
CONECT   55  138
CONECT   56   57   58  139
CONECT   57  140
CONECT   58   59   60  141
CONECT   59  142
CONECT   60   61  143
CONECT   61  144
END
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SMILES for HMDB0009815 (PI(18:0/20:4(5Z,8Z,11Z,14Z)))

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
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INCHI for HMDB0009815 (PI(18:0/20:4(5Z,8Z,11Z,14Z)))

InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-1D-myo-inositolHMDB
1-Stearoyl-2-[(5Z,8Z,11Z,14Z-icosatetraenoyl)]-sn-glycero-3-phospho-1D-myo-inositolHMDB
18:0/20:4-phosphatidylinositolHMDB
18:0/20:4-piHMDB
Phosphatidylinositol(18:0/20:4)HMDB
Phosphatidylinositol(18:0/20:4n6)HMDB
Phosphatidylinositol(18:0/20:4W6)HMDB
PI(18:0/20:4)HMDB
PI(18:0/20:4n6)HMDB
PIno(18:0/20:4)HMDB
PIno(18:0/20:4n6)HMDB
1-Stearoyl-2-arachidonoyl-gpiHMDB
1-Stearoyl-2-arachidonoyl-glycero-3-phospho-(1'-myo-inositol)HMDB
1-Stearoyl-2-arachidonoyl-glycero-3-phospho-(1’-myo-inositol)HMDB
1-Stearoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositolHMDB
1-Stearoyl-2-arachidonoyl-sn-glycero-3-phosphoinositolHMDB
GPI(18:0/20:4(5Z,8Z,11Z,14Z))HMDB
GPI(18:0/20:4)HMDB
GPI(18:0/20:4n6)HMDB
GPI(18:0/20:4W6)HMDB
GPI(38:4)HMDB
PI(18:0/20:4W6)HMDB
PI(38:4)HMDB
Phosphatidylinositol(18:0/20:4(5Z,8Z,11Z,14Z))HMDB
Phosphatidylinositol(38:4)HMDB
PI(18:0/20:4(5Z,8Z,11Z,14Z))HMDB
Chemical FormulaC47H83O13P
Average Molecular Weight887.142
Monoisotopic Molecular Weight886.557129731
IUPAC Name[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy]({[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy})phosphinic acid
Traditional Name(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]-3-(octadecanoyloxy)propoxy([(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy)phosphinic acid
CAS Registry Number206059-96-3
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC
InChI Identifier
InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44+,45-,46-,47-/m1/s1
InChI KeyKRTOMQDUKGRFDJ-ZAHDIIMDSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-phosphatidyl-1d-myo-inositols. These are lipids containing a myo-inositol attached to the phosphate group of a glycerol-3-phosphate moiety, and two acyl chains linked to the glycerol at the O1- and O2- positions, through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositols
Direct Parent1-phosphatidyl-1D-myo-inositols
Alternative Parents
Substituents
  • 1-phosphatidyl-1d-myo-inositol
  • Inositol phosphate
  • Cyclohexanol
  • Fatty acid ester
  • Dialkyl phosphate
  • Cyclitol or derivatives
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Cyclic alcohol
  • Secondary alcohol
  • Carboxylic acid ester
  • Polyol
  • Carboxylic acid derivative
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
  • 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol (CHEBI:84153 )
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00039 g/LALOGPS
logP7.5ALOGPS
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
Polarizability103.62 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]+285.95230932474
DeepCCS[M-H]-284.22830932474
DeepCCS[M-2H]-318.57330932474
DeepCCS[M+Na]+292.38230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PI(18:0/20:4(5Z,8Z,11Z,14Z))CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC5277.8Standard polar33892256
PI(18:0/20:4(5Z,8Z,11Z,14Z))CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC5330.3Standard non polar33892256
PI(18:0/20:4(5Z,8Z,11Z,14Z))CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC6349.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PI(18:0/20:4(5Z,8Z,11Z,14Z)) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:0/20:4(5Z,8Z,11Z,14Z)) 10V, Negative-QTOFsplash10-000i-0000000090-27314340f91c3ec08dca2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:0/20:4(5Z,8Z,11Z,14Z)) 20V, Negative-QTOFsplash10-000i-0000000090-27314340f91c3ec08dca2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PI(18:0/20:4(5Z,8Z,11Z,14Z)) 40V, Negative-QTOFsplash10-0uy2-0006970010-4ae74311e9cd023f3fcc2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-20Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
Tissue Locations
  • All Tissues
  • Brain
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified11.0 +/- 0.7 uMAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID34448968
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID84153
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]

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