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Showing metabocard for PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)) (HMDB0010139)

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enzymes (80) Show 80 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2008-09-12 02:05:45 UTC
Update Date2022-11-30 19:03:49 UTC
HMDB IDHMDB0010139
Secondary Accession Numbers
  • HMDB10139
Metabolite Identification
Common NamePIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))
DescriptionPIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)) is a phosphatidylinositol bisphosphate. Phosphatidylinositol bisphosphates are acidic (anionic) phospholipids that consist of a phosphatidic acid backbone, linked via the phosphate group to a bisphosphorylated inositol (hexahydroxycyclohexane). Phosphatidylinositol bisphosphates are generated from phosphatidylinositols which are phosphorylated by a number of different kinases that place the phosphate moiety on positions 4 and 5 of the inositol ring, although position 3 can also be phosphorylated. Phosphatidylinositols bisphosphates 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. PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)), in particular, consists of one chain of eicsoatetraenoic acid at the C-1 position and one chain of oleic acid at the C-2 position. The eicsoatetraenoic acid moiety is derived from fish oils, while the oleic acid moiety is derived from vegetable oils, especially olive and canola oil. The most important phosphatidylinositol bisphosphate in both quantitative and biological terms is 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. Phosphatidylinositols phosphates are usually present at low levels only in tissues, typically at about 1 to 3% of the concentration of phosphatidylinositol.
Structure
Data?1582752791
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0010139 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)))


  Mrv0541 02241200292D          

 70 70  0  0  1  0            999 V2000
   20.3148   -5.1930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.9268   -4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4486   -4.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3497   -4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7102   -5.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1970   -4.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7771   -4.8733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3779   -4.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5177   -4.9768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0791   -4.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9635   -3.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2014   -3.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7349   -4.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1324   -4.9396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5299   -4.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3373   -4.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9275   -4.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9397   -4.5918    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.7926   -5.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9527   -3.7795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6242   -5.6444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6853   -5.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.4742   -5.3124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.4742   -6.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0784   -4.8258    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 HMDB0010139 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)))

HMDB0010139
     RDKit          3D
PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))
152152  0  0  0  0  0  0  0  0999 V2000
   -0.1063   -7.2878    2.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -6.8850    1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -8.0024    0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3595   -8.5553   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -8.1186   -1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741   -7.7122   -2.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7562   -8.3636   -3.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -9.5094   -4.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368   -9.2796   -5.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -9.3200   -5.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1898   -9.5888   -4.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -8.5318   -4.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621   -7.6964   -3.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617   -7.5529   -1.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671   -6.1244   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -5.8729   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4580   -4.4455   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3700   -4.0427   -1.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791   -2.6214   -0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -2.2566    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -3.0366    1.4414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.9793    0.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1541    5.4492    4.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8087    6.8801    4.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0747    7.6044    2.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725    6.5894    2.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    6.2337    4.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395    6.2428    4.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322    5.2551    3.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    3.8669    3.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360    2.8105    2.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334    2.7846    2.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7024    1.7050    1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1983    0.3401    2.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8018   -7.8925    2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3805   -8.3748    1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3682   -8.9963   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0010139 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)))


  Mrv0541 02241200292D          

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 48 49  1  0  0  0  0
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 53 52  1  0  0  0  0
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 55 54  1  0  0  0  0
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 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
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 61 60  2  0  0  0  0
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 68 67  1  0  0  0  0
 69 68  1  0  0  0  0
 70 69  2  0  0  0  0
 21 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0010139

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h5,7,11,13,17-19,21-23,39,42-47,50-52H,3-4,6,8-10,12,14-16,20,24-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b7-5-,13-11-,19-17-,21-18-,23-22-/t39-,42?,43?,44?,45+,46?,47+/m1/s1

> <INCHI_KEY>
KCVODVLHOOAWOQ-BNAKQBAWSA-N

> <FORMULA>
C47H83O19P3

> <MOLECULAR_WEIGHT>
1045.0718

> <EXACT_MASS>
1044.47414001

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
109.73937871101182

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(4S,6S)-2,3,5-trihydroxy-4-({hydroxy[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
9.604727533999998

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.2072584645996338

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6267671624744775

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6679537745918793

> <JCHEM_POLAR_SURFACE_AREA>
302.56999999999994

> <JCHEM_REFRACTIVITY>
265.50260000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0010139 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)))

HMDB0010139
     RDKit          3D
PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z))
152152  0  0  0  0  0  0  0  0999 V2000
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    6.0979    0.2842    3.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9456   -0.4061    1.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 26 27  1  0
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 27 29  1  0
 27 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
 36 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
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 44 47  1  0
 42 48  1  0
 48 49  1  0
 24 50  1  0
 50 51  1  0
 51 52  2  0
 51 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  1  0
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 61 62  1  0
 62 63  1  0
 63 64  1  0
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 68 69  1  0
 48 31  1  0
  1 70  1  0
  1 71  1  0
  1 72  1  0
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  2 74  1  0
  3 75  1  0
  4 76  1  0
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 18 98  1  0
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 19100  1  0
 23101  1  0
 23102  1  0
 24103  1  6
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 29106  1  0
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 34110  1  0
 35111  1  0
 36112  1  0
 40113  1  0
 41114  1  0
 42115  1  1
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 49119  1  0
 53120  1  0
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 68149  1  0
 69150  1  0
 69151  1  0
 69152  1  0
M  END
Download

PDB for HMDB0010139 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      37.921  -9.694   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      39.063  -7.821   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.904  -8.551   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      43.586  -7.805   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      42.392  -9.792   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.568  -9.015   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      36.917  -9.097   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      38.039  -8.404   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      43.900  -9.290   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      44.948  -8.294   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      42.865  -7.281   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      39.576  -7.061   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      33.105  -8.571   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.980  -9.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      30.856  -8.571   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      34.230  -9.221   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      29.731  -9.221   0.000  0.00  0.00           O+0
HETATM   18  P   UNK     0      35.354  -8.571   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      35.080 -10.087   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      35.378  -7.055   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      31.032 -10.536   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0      33.013 -10.646   0.000  0.00  0.00           H+0
HETATM   23  P   UNK     0      45.685  -9.916   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      45.685 -11.389   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      46.813  -9.008   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      46.938  -9.995   0.000  0.00  0.00           O+0
HETATM   27  P   UNK     0      46.703  -7.708   0.000  0.00  0.00           P+0
HETATM   28  O   UNK     0      46.625  -6.220   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      48.865  -8.053   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      48.082  -8.758   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.058  -9.221   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.391  -8.451   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.725  -9.221   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.059  -9.221   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.392  -8.451   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.726  -9.221   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.060  -9.221   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.393  -8.451   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.727  -9.221   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.061  -9.221   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.394  -8.451   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.728  -9.221   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      19.062  -9.221   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.395  -8.451   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.729  -9.221   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      23.063  -8.451   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.397  -9.221   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      25.730  -8.451   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.064  -9.221   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      28.398  -8.451   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      28.398  -6.911   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       7.025 -11.306   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.359 -10.536   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.693 -11.306   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.027 -10.536   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.360 -11.306   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.694 -10.536   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.028 -11.306   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.361 -10.536   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.695 -11.306   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.029 -11.306   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      20.362 -10.536   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      21.696 -11.306   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      23.030 -10.536   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      24.364 -11.306   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.697 -10.536   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      27.031 -11.306   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      28.365 -10.536   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      29.698 -11.306   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      29.698 -12.846   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   23                                                       
CONECT   10    4   27                                                       
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   50                                                       
CONECT   18   16   19   20    7                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   14   69                                                       
CONECT   22   14                                                            
CONECT   23    9   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   28   29   30   10                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
CONECT   31   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   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   17   51                                                  
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   21                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  140    0
END
Download

3D PDB for HMDB0010139 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)))

COMPND    HMDB0010139
HETATM    1  C1  UNL     1      -0.106  -7.288   2.392  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.789  -6.885   1.071  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.567  -8.002   0.556  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.359  -8.555  -0.595  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.286  -8.119  -1.558  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.974  -7.712  -2.821  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.756  -8.364  -3.933  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.119  -9.509  -4.170  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.037  -9.280  -5.283  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.310  -9.320  -5.257  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.190  -9.589  -4.127  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.227  -8.532  -4.092  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.562  -7.696  -3.191  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.962  -7.553  -1.858  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.467  -6.124  -1.696  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.941  -5.873  -0.334  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.458  -4.446  -0.167  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.370  -4.043  -1.084  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.979  -2.621  -0.884  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.479  -2.257   0.460  1.00  0.00           C  
HETATM   21  O1  UNL     1       0.449  -3.037   1.441  1.00  0.00           O  
HETATM   22  O2  UNL     1      -0.001  -0.979   0.704  1.00  0.00           O  
HETATM   23  C21 UNL     1      -0.492  -0.492   1.934  1.00  0.00           C  
HETATM   24  C22 UNL     1      -0.961   0.887   1.679  1.00  0.00           C  
HETATM   25  C23 UNL     1       0.055   1.705   0.868  1.00  0.00           C  
HETATM   26  O3  UNL     1      -0.628   2.768   0.319  1.00  0.00           O  
HETATM   27  P1  UNL     1       0.269   3.766  -0.667  1.00  0.00           P  
HETATM   28  O4  UNL     1       1.658   4.043  -0.185  1.00  0.00           O  
HETATM   29  O5  UNL     1      -0.506   5.277  -0.832  1.00  0.00           O  
HETATM   30  O6  UNL     1       0.277   3.086  -2.247  1.00  0.00           O  
HETATM   31  C24 UNL     1      -1.011   2.997  -2.712  1.00  0.00           C  
HETATM   32  C25 UNL     1      -1.179   3.728  -4.031  1.00  0.00           C  
HETATM   33  O7  UNL     1      -1.618   5.014  -3.730  1.00  0.00           O  
HETATM   34  C26 UNL     1      -2.089   3.004  -4.998  1.00  0.00           C  
HETATM   35  O8  UNL     1      -2.630   3.998  -5.846  1.00  0.00           O  
HETATM   36  C27 UNL     1      -3.301   2.470  -4.225  1.00  0.00           C  
HETATM   37  O9  UNL     1      -4.263   1.962  -5.057  1.00  0.00           O  
HETATM   38  P2  UNL     1      -5.671   2.823  -5.171  1.00  0.00           P  
HETATM   39  O10 UNL     1      -5.881   3.556  -3.861  1.00  0.00           O  
HETATM   40  O11 UNL     1      -7.049   1.888  -5.431  1.00  0.00           O  
HETATM   41  O12 UNL     1      -5.636   4.009  -6.379  1.00  0.00           O  
HETATM   42  C28 UNL     1      -2.894   1.553  -3.121  1.00  0.00           C  
HETATM   43  O13 UNL     1      -3.313   0.260  -3.256  1.00  0.00           O  
HETATM   44  P3  UNL     1      -4.212  -0.306  -1.952  1.00  0.00           P  
HETATM   45  O14 UNL     1      -5.460  -0.972  -2.531  1.00  0.00           O  
HETATM   46  O15 UNL     1      -3.311  -1.480  -1.138  1.00  0.00           O  
HETATM   47  O16 UNL     1      -4.636   0.983  -0.977  1.00  0.00           O  
HETATM   48  C29 UNL     1      -1.375   1.552  -2.975  1.00  0.00           C  
HETATM   49  O17 UNL     1      -0.970   0.684  -1.985  1.00  0.00           O  
HETATM   50  O18 UNL     1      -1.453   1.664   2.692  1.00  0.00           O  
HETATM   51  C30 UNL     1      -2.709   2.196   2.768  1.00  0.00           C  
HETATM   52  O19 UNL     1      -3.491   1.938   1.810  1.00  0.00           O  
HETATM   53  C31 UNL     1      -3.112   3.032   3.924  1.00  0.00           C  
HETATM   54  C32 UNL     1      -2.767   4.484   3.588  1.00  0.00           C  
HETATM   55  C33 UNL     1      -3.154   5.449   4.658  1.00  0.00           C  
HETATM   56  C34 UNL     1      -2.809   6.880   4.333  1.00  0.00           C  
HETATM   57  C35 UNL     1      -1.340   7.060   4.174  1.00  0.00           C  
HETATM   58  C36 UNL     1      -0.946   8.498   3.828  1.00  0.00           C  
HETATM   59  C37 UNL     1       0.592   8.539   3.728  1.00  0.00           C  
HETATM   60  C38 UNL     1       1.075   7.604   2.709  1.00  0.00           C  
HETATM   61  C39 UNL     1       1.872   6.589   2.922  1.00  0.00           C  
HETATM   62  C40 UNL     1       2.410   6.234   4.234  1.00  0.00           C  
HETATM   63  C41 UNL     1       3.939   6.243   4.246  1.00  0.00           C  
HETATM   64  C42 UNL     1       4.532   5.255   3.273  1.00  0.00           C  
HETATM   65  C43 UNL     1       4.089   3.867   3.613  1.00  0.00           C  
HETATM   66  C44 UNL     1       4.636   2.810   2.712  1.00  0.00           C  
HETATM   67  C45 UNL     1       6.133   2.785   2.756  1.00  0.00           C  
HETATM   68  C46 UNL     1       6.702   1.705   1.851  1.00  0.00           C  
HETATM   69  C47 UNL     1       6.198   0.340   2.280  1.00  0.00           C  
HETATM   70  H1  UNL     1       0.194  -6.372   2.908  1.00  0.00           H  
HETATM   71  H2  UNL     1       0.802  -7.893   2.190  1.00  0.00           H  
HETATM   72  H3  UNL     1      -0.837  -7.821   3.009  1.00  0.00           H  
HETATM   73  H4  UNL     1      -0.116  -6.388   0.406  1.00  0.00           H  
HETATM   74  H5  UNL     1      -1.512  -6.067   1.424  1.00  0.00           H  
HETATM   75  H6  UNL     1      -2.380  -8.375   1.225  1.00  0.00           H  
HETATM   76  H7  UNL     1      -1.997  -9.414  -0.925  1.00  0.00           H  
HETATM   77  H8  UNL     1       0.368  -8.996  -1.647  1.00  0.00           H  
HETATM   78  H9  UNL     1       0.303  -7.266  -1.194  1.00  0.00           H  
HETATM   79  H10 UNL     1      -1.644  -6.871  -2.766  1.00  0.00           H  
HETATM   80  H11 UNL     1      -1.330  -7.969  -4.810  1.00  0.00           H  
HETATM   81  H12 UNL     1      -0.596 -10.365  -4.470  1.00  0.00           H  
HETATM   82  H13 UNL     1       0.608  -9.883  -3.261  1.00  0.00           H  
HETATM   83  H14 UNL     1       0.519  -9.039  -6.269  1.00  0.00           H  
HETATM   84  H15 UNL     1       2.836  -9.121  -6.237  1.00  0.00           H  
HETATM   85  H16 UNL     1       2.654  -9.674  -3.156  1.00  0.00           H  
HETATM   86  H17 UNL     1       3.705 -10.564  -4.289  1.00  0.00           H  
HETATM   87  H18 UNL     1       4.804  -8.513  -5.097  1.00  0.00           H  
HETATM   88  H19 UNL     1       5.409  -7.001  -3.461  1.00  0.00           H  
HETATM   89  H20 UNL     1       4.730  -7.824  -1.100  1.00  0.00           H  
HETATM   90  H21 UNL     1       3.156  -8.298  -1.753  1.00  0.00           H  
HETATM   91  H22 UNL     1       4.327  -5.465  -1.919  1.00  0.00           H  
HETATM   92  H23 UNL     1       2.636  -6.023  -2.423  1.00  0.00           H  
HETATM   93  H24 UNL     1       3.764  -5.989   0.448  1.00  0.00           H  
HETATM   94  H25 UNL     1       2.195  -6.612  -0.040  1.00  0.00           H  
HETATM   95  H26 UNL     1       3.352  -3.764  -0.263  1.00  0.00           H  
HETATM   96  H27 UNL     1       2.140  -4.354   0.882  1.00  0.00           H  
HETATM   97  H28 UNL     1       1.655  -4.140  -2.167  1.00  0.00           H  
HETATM   98  H29 UNL     1       0.442  -4.646  -1.004  1.00  0.00           H  
HETATM   99  H30 UNL     1       0.254  -2.274  -1.678  1.00  0.00           H  
HETATM  100  H31 UNL     1       1.861  -1.920  -1.054  1.00  0.00           H  
HETATM  101  H32 UNL     1      -1.371  -1.148   2.185  1.00  0.00           H  
HETATM  102  H33 UNL     1       0.296  -0.575   2.708  1.00  0.00           H  
HETATM  103  H34 UNL     1      -1.826   0.752   0.913  1.00  0.00           H  
HETATM  104  H35 UNL     1       0.646   1.106   0.187  1.00  0.00           H  
HETATM  105  H36 UNL     1       0.780   2.144   1.618  1.00  0.00           H  
HETATM  106  H37 UNL     1       0.016   5.857  -1.446  1.00  0.00           H  
HETATM  107  H38 UNL     1      -1.725   3.426  -1.971  1.00  0.00           H  
HETATM  108  H39 UNL     1      -0.152   3.849  -4.486  1.00  0.00           H  
HETATM  109  H40 UNL     1      -1.161   5.716  -4.241  1.00  0.00           H  
HETATM  110  H41 UNL     1      -1.567   2.240  -5.569  1.00  0.00           H  
HETATM  111  H42 UNL     1      -2.701   4.856  -5.405  1.00  0.00           H  
HETATM  112  H43 UNL     1      -3.735   3.381  -3.755  1.00  0.00           H  
HETATM  113  H44 UNL     1      -6.883   1.099  -6.008  1.00  0.00           H  
HETATM  114  H45 UNL     1      -5.569   3.503  -7.248  1.00  0.00           H  
HETATM  115  H46 UNL     1      -3.275   1.917  -2.132  1.00  0.00           H  
HETATM  116  H47 UNL     1      -3.842  -1.967  -0.463  1.00  0.00           H  
HETATM  117  H48 UNL     1      -5.046   0.679  -0.119  1.00  0.00           H  
HETATM  118  H49 UNL     1      -0.936   1.275  -3.956  1.00  0.00           H  
HETATM  119  H50 UNL     1      -1.045  -0.264  -2.244  1.00  0.00           H  
HETATM  120  H51 UNL     1      -4.152   2.904   4.224  1.00  0.00           H  
HETATM  121  H52 UNL     1      -2.464   2.757   4.778  1.00  0.00           H  
HETATM  122  H53 UNL     1      -3.194   4.717   2.605  1.00  0.00           H  
HETATM  123  H54 UNL     1      -1.658   4.529   3.463  1.00  0.00           H  
HETATM  124  H55 UNL     1      -4.269   5.428   4.768  1.00  0.00           H  
HETATM  125  H56 UNL     1      -2.734   5.221   5.643  1.00  0.00           H  
HETATM  126  H57 UNL     1      -3.231   7.550   5.111  1.00  0.00           H  
HETATM  127  H58 UNL     1      -3.352   7.159   3.396  1.00  0.00           H  
HETATM  128  H59 UNL     1      -0.946   6.379   3.388  1.00  0.00           H  
HETATM  129  H60 UNL     1      -0.785   6.817   5.097  1.00  0.00           H  
HETATM  130  H61 UNL     1      -1.422   8.767   2.887  1.00  0.00           H  
HETATM  131  H62 UNL     1      -1.295   9.154   4.636  1.00  0.00           H  
HETATM  132  H63 UNL     1       0.775   9.585   3.307  1.00  0.00           H  
HETATM  133  H64 UNL     1       1.048   8.474   4.706  1.00  0.00           H  
HETATM  134  H65 UNL     1       0.728   7.784   1.665  1.00  0.00           H  
HETATM  135  H66 UNL     1       2.136   5.985   2.036  1.00  0.00           H  
HETATM  136  H67 UNL     1       2.123   6.988   4.984  1.00  0.00           H  
HETATM  137  H68 UNL     1       2.008   5.250   4.596  1.00  0.00           H  
HETATM  138  H69 UNL     1       4.255   6.016   5.274  1.00  0.00           H  
HETATM  139  H70 UNL     1       4.249   7.267   3.976  1.00  0.00           H  
HETATM  140  H71 UNL     1       5.638   5.292   3.375  1.00  0.00           H  
HETATM  141  H72 UNL     1       4.329   5.554   2.231  1.00  0.00           H  
HETATM  142  H73 UNL     1       2.973   3.782   3.672  1.00  0.00           H  
HETATM  143  H74 UNL     1       4.420   3.676   4.674  1.00  0.00           H  
HETATM  144  H75 UNL     1       4.347   2.967   1.654  1.00  0.00           H  
HETATM  145  H76 UNL     1       4.274   1.823   3.072  1.00  0.00           H  
HETATM  146  H77 UNL     1       6.548   2.642   3.772  1.00  0.00           H  
HETATM  147  H78 UNL     1       6.517   3.757   2.340  1.00  0.00           H  
HETATM  148  H79 UNL     1       6.466   1.859   0.795  1.00  0.00           H  
HETATM  149  H80 UNL     1       7.801   1.720   1.976  1.00  0.00           H  
HETATM  150  H81 UNL     1       5.246   0.097   1.771  1.00  0.00           H  
HETATM  151  H82 UNL     1       6.098   0.284   3.375  1.00  0.00           H  
HETATM  152  H83 UNL     1       6.946  -0.406   1.956  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3   73   74
CONECT    3    4    4   75
CONECT    4    5   76
CONECT    5    6   77   78
CONECT    6    7    7   79
CONECT    7    8   80
CONECT    8    9   81   82
CONECT    9   10   10   83
CONECT   10   11   84
CONECT   11   12   85   86
CONECT   12   13   13   87
CONECT   13   14   88
CONECT   14   15   89   90
CONECT   15   16   91   92
CONECT   16   17   93   94
CONECT   17   18   95   96
CONECT   18   19   97   98
CONECT   19   20   99  100
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24  101  102
CONECT   24   25   50  103
CONECT   25   26  104  105
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   29  106
CONECT   30   31
CONECT   31   32   48  107
CONECT   32   33   34  108
CONECT   33  109
CONECT   34   35   36  110
CONECT   35  111
CONECT   36   37   42  112
CONECT   37   38
CONECT   38   39   39   40   41
CONECT   40  113
CONECT   41  114
CONECT   42   43   48  115
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  116
CONECT   47  117
CONECT   48   49  118
CONECT   49  119
CONECT   50   51
CONECT   51   52   52   53
CONECT   53   54  120  121
CONECT   54   55  122  123
CONECT   55   56  124  125
CONECT   56   57  126  127
CONECT   57   58  128  129
CONECT   58   59  130  131
CONECT   59   60  132  133
CONECT   60   61   61  134
CONECT   61   62  135
CONECT   62   63  136  137
CONECT   63   64  138  139
CONECT   64   65  140  141
CONECT   65   66  142  143
CONECT   66   67  144  145
CONECT   67   68  146  147
CONECT   68   69  148  149
CONECT   69  150  151  152
END
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SMILES for HMDB0010139 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)))

CCCCCCCC\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O
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INCHI for HMDB0010139 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:1(9Z)))

InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h5,7,11,13,17-19,21-23,39,42-47,50-52H,3-4,6,8-10,12,14-16,20,24-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b7-5-,13-11-,19-17-,21-18-,23-22-/t39-,42?,43?,44?,45+,46?,47+/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(8Z,11Z,14Z,17Z-Eicosapentaenoyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol-3',4'-bisphosphate)HMDB
1-EicsoateHMDB
1-Eicsoatetraenoyl-2-oleoyl-sn-glycero-3-phosphoinositol-bisphosphateHMDB
1-Eicsoic acidHMDB
1-Phosphatidyl-D-myo-inositol 4,5-bisphosphateHMDB
Phosphatidylinositol diphosphate(20:4/18:1)HMDB
Phosphatidylinositol diphosphate(20:4n3/18:1n9)HMDB
Phosphatidylinositol diphosphate(20:4W3/18:1W9)HMDB
Phosphatidylinositol diphosphate(38:5)HMDB
PIP2(20:4/18:1)HMDB
PIP2(20:4n3/18:1n9)HMDB
PIP2(20:4W3/18:1W9)HMDB
PIP2(38:5)HMDB
PIP2[3',4'](20:4(8Z,11Z,14Z,17Z)/18:1(9Z))HMDB
{[(1S,3S)-2,4,5-trihydroxy-3-({hydroxy[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonateHMDB
Chemical FormulaC47H83O19P3
Average Molecular Weight1045.0718
Monoisotopic Molecular Weight1044.47414001
IUPAC Name{[(4S,6S)-2,3,5-trihydroxy-4-({hydroxy[(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyloxy]-2-[(9Z)-octadec-9-enoyloxy]propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCC\C=C/CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COP(O)(=O)O[C@H]1C(O)C(O)C(OP(=O)(O)O)[C@@H](OP(=O)(O)O)C1O
InChI Identifier
InChI=1S/C47H83O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-40(48)61-37-39(63-41(49)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h5,7,11,13,17-19,21-23,39,42-47,50-52H,3-4,6,8-10,12,14-16,20,24-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b7-5-,13-11-,19-17-,21-18-,23-22-/t39-,42?,43?,44?,45+,46?,47+/m1/s1
InChI KeyKCVODVLHOOAWOQ-BNAKQBAWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylinositol-4,5-bisphosphates. These are phosphatidylinositol bisphosphates in which the two phosphate groups are at C-4 and C-5 of the inositol moiety.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoinositol phosphates
Direct ParentPhosphatidylinositol-4,5-bisphosphates
Alternative Parents
Substituents
  • Diacylglycerophosphoinositol-4,5-bisphosphate
  • Diacylglycerophosphoinositol
  • Glycerophosphoinositol
  • Inositol phosphate
  • Cyclohexanol
  • Fatty acid ester
  • Dialkyl phosphate
  • Monoalkyl phosphate
  • Cyclitol or derivatives
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acyl
  • Alkyl phosphate
  • Cyclic alcohol
  • Carboxylic acid ester
  • Secondary alcohol
  • Carboxylic acid derivative
  • Polyol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
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 Solubility0.031 g/LALOGPS
logP5.91ALOGPS
logP9.6ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)0.63ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-5ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area302.57 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity265.5 m³·mol⁻¹ChemAxon
Polarizability109.74 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]+318.70630932474
DeepCCS[M-H]-315.66530932474
DeepCCS[M-2H]-352.44830932474
DeepCCS[M+Na]+327.84630932474
AllCCS[M+H]+317.332859911
AllCCS[M+H-H2O]+317.832859911
AllCCS[M+NH4]+316.832859911
AllCCS[M+Na]+316.632859911
AllCCS[M-H]-311.732859911
AllCCS[M+Na-2H]-318.532859911
AllCCS[M+HCOO]-325.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. 7.07 minutes32390414
Predicted by Siyang on May 30, 202222.602 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.16 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid147.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4448.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid152.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid282.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid207.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid601.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1180.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid877.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)892.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid2187.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1090.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1679.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid883.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid597.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate326.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA98.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water10.3 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue Locations
  • All Tissues
  • Brain
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027322
KNApSAcK IDNot Available
Chemspider ID24768016
KEGG Compound IDC00626
BioCyc IDPhosphatidylinositols
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480330
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

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

Show all enzymes and transporters

Enzymes

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

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

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