Np mrd loader

Showing NP-Card for PIP2(20:4(8Z,11Z,14Z,17Z)/18:0) (NP0338915)

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Record Information
Version2.0
Created at2024-09-11 18:42:56 UTC
Updated at2024-09-11 18:42:56 UTC
NP-MRD IDNP0338915
Secondary Accession NumbersNone
Natural Product Identification
Common NamePIP2(20:4(8Z,11Z,14Z,17Z)/18:0)
DescriptionPIP2(20:4(8Z,11Z,14Z,17Z)/18:0) 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. PIP2(20:4(8Z,11Z,14Z,17Z)/18:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338915 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:0))


  Mrv0541 02251205272D          

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M  END
Download

3D MOL for NP0338915 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:0))

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3D SDF for NP0338915 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:0))

  Mrv0541 02251205272D          

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 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 47 50  1  0  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  2  0  0  0  0
 56 62  1  0  0  0  0
 62 63  1  1  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 64 67  2  0  0  0  0
 62 68  1  0  0  0  0
 51 68  1  0  0  0  0
 68 69  1  0  0  0  0
 21 70  1  6  0  0  0
 51 71  1  6  0  0  0
 62 72  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0338915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C47H85O19P3/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/h5,7,11,13,17,19,22-23,39,42-47,50-52H,3-4,6,8-10,12,14-16,18,20-21,24-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42?,43?,44?,45+,46?,47+/m1/s1

> <INCHI_KEY>
JRGVXKMOMYDWIE-WPFJDRAISA-N

> <FORMULA>
C47H85O19P3

> <MOLECULAR_WEIGHT>
1047.0877

> <EXACT_MASS>
1046.489790074

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
111.48577301151505

> <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-(icosa-8,11,14,17-tetraenoyloxy)-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
9.966649190666669

> <ALOGPS_LOGS>
-4.61

> <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>
264.386

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338915 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:0))
Download
PDB for NP0338915 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:0))
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
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HETATM    2  C   UNK     0     -26.674  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -25.340  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -24.006  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -22.673  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -21.339  -6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -18.672  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.671  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.337  -1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   47  P   UNK     0      -1.334  -2.310   0.000  0.00  0.00           P+0
HETATM   48  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   58  P   UNK     0       5.335   1.540   0.000  0.00  0.00           P+0
HETATM   59  O   UNK     0       4.565   0.206   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       6.105   2.874   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   64  P   UNK     0       4.001  -2.310   0.000  0.00  0.00           P+0
HETATM   65  O   UNK     0       2.461  -2.310   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.541  -2.310   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   70  H   UNK     0      -2.667  -7.700   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.517   0.267   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.194  -1.447   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   45   70                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   21   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   51                                                       
CONECT   51   50   52   68   71                                             
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   62                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60   61                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   58                                                            
CONECT   62   56   63   68   72                                             
CONECT   63   62   64                                                       
CONECT   64   63   65   66   67                                             
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   64                                                            
CONECT   68   62   51   69                                                  
CONECT   69   68                                                            
CONECT   70   21                                                            
CONECT   71   51                                                            
CONECT   72   62                                                            
MASTER        0    0    0    0    0    0    0    0   72    0  144    0
END

Download
3D PDB for NP0338915 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:0))
Download
SMILES for NP0338915 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:0))
[H][C@@](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCCCCCCCCCCC
Download
INCHI for NP0338915 (PIP2(20:4(8Z,11Z,14Z,17Z)/18:0))
InChI=1S/C47H85O19P3/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/h5,7,11,13,17,19,22-23,39,42-47,50-52H,3-4,6,8-10,12,14-16,18,20-21,24-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42?,43?,44?,45+,46?,47+/m1/s1
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC47H85O19P3
Average Mass1047.0877 Da
Monoisotopic Mass1046.48979 Da
IUPAC Name{[(4S,6S)-2,3,5-trihydroxy-4-({hydroxy[(2R)-3-(icosa-8,11,14,17-tetraenoyloxy)-2-(octadecanoyloxy)propoxy]phosphoryl}oxy)-6-(phosphonooxy)cyclohexyl]oxy}phosphonic acid
Traditional Name[(4S,6S)-2,3,5-trihydroxy-4-{[hydroxy(2R)-3-(icosa-8,11,14,17-tetraenoyloxy)-2-(octadecanoyloxy)propoxyphosphoryl]oxy}-6-(phosphonooxy)cyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(OP(O)(O)=O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C47H85O19P3/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/h5,7,11,13,17,19,22-23,39,42-47,50-52H,3-4,6,8-10,12,14-16,18,20-21,24-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/t39-,42?,43?,44?,45+,46?,47+/m1/s1
InChI KeyJRGVXKMOMYDWIE-WPFJDRAISA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.96ALOGPS
logP9.97ChemAxon
logS-4.6ALOGPS
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 Count44ChemAxon
Refractivity264.39 m³·mol⁻¹ChemAxon
Polarizability111.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB027320  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available