Np mrd loader

Showing NP-Card for PIP(16:0/18:1(9Z)) (NP0338775)

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Record Information
Version2.0
Created at2024-09-11 17:40:47 UTC
Updated at2024-09-11 17:40:47 UTC
NP-MRD IDNP0338775
Secondary Accession NumbersNone
Natural Product Identification
Common NamePIP(16:0/18:1(9Z))
DescriptionPIP(16:0/18:1(9Z)) belongs to the family of glycerophosphoinositol phosphates, which are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety. Their general formula is O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(=O)OC[C@@H](CO(R1))O(R2))[C@H](OP(O)(O)=O)[C@@H]1O, where R1-R2 are fatty acid chains PIP(16:0/18:1(9Z)) is made up of one hexadecanoyl(R1).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0338775 (PIP(16:0/18:1(9Z)))


  Mrv0541 02251201402D          

 64 64  0  0  1  0            999 V2000
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M  END
Download

3D MOL for NP0338775 (PIP(16:0/18:1(9Z)))

Download
3D SDF for NP0338775 (PIP(16:0/18:1(9Z)))

  Mrv0541 02251201402D          

 64 64  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0338775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C43H82O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)57-35(33-55-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h17-18,35,38-43,46-49H,3-16,19-34H2,1-2H3,(H,53,54)(H2,50,51,52)/t35-,38?,39?,40?,41?,42-,43+/m1/s1

> <INCHI_KEY>
YCJUQKBIQUCHID-CILQWCOCSA-N

> <FORMULA>
C43H82O16P2

> <MOLECULAR_WEIGHT>
917.0491

> <EXACT_MASS>
916.5078096

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
103.33951301136752

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(1R,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
9.397705532

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9166523982543264

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0756803498311691

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6477611462617663

> <JCHEM_POLAR_SURFACE_AREA>
256.03999999999996

> <JCHEM_REFRACTIVITY>
231.75930000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338775 (PIP(16:0/18:1(9Z)))
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PDB for NP0338775 (PIP(16:0/18:1(9Z)))
HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0     -26.674  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -25.340  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -24.006  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -22.673  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.339  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.005  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -18.672  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.671  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      -1.334  -2.310   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      -2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   36  P   UNK     0       4.001  -2.310   0.000  0.00  0.00           P+0
HETATM   37  O   UNK     0       2.461  -2.310   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.541  -2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      14.671  -3.850   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.671  -2.310   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   62  H   UNK     0      -1.334  -5.390   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.517   0.267   0.000  0.00  0.00           H+0
HETATM   64  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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   42   62                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28   40   63                                             
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40   64                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38   39                                             
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   36                                                            
CONECT   40   34   27   41                                                  
CONECT   41   40                                                            
CONECT   42   20   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   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                                                            
CONECT   62   20                                                            
CONECT   63   27                                                            
CONECT   64   34                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  128    0
END

Download
3D PDB for NP0338775 (PIP(16:0/18:1(9Z)))
Download
SMILES for NP0338775 (PIP(16:0/18:1(9Z)))
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC
Download
INCHI for NP0338775 (PIP(16:0/18:1(9Z)))
InChI=1S/C43H82O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)57-35(33-55-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h17-18,35,38-43,46-49H,3-16,19-34H2,1-2H3,(H,53,54)(H2,50,51,52)/t35-,38?,39?,40?,41?,42-,43+/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC43H82O16P2
Average Mass917.0491 Da
Monoisotopic Mass916.50781 Da
IUPAC Name{[(1R,3S)-3-({[(2R)-3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy](hydroxy)phosphoryl}oxy)-2,4,5,6-tetrahydroxycyclohexyl]oxy}phosphonic acid
Traditional Name[(1R,3S)-3-{[(2R)-3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy(hydroxy)phosphoryl]oxy}-2,4,5,6-tetrahydroxycyclohexyl]oxyphosphonic acid
CAS Registry NumberNot Available
SMILES
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP(O)(=O)O[C@@]1([H])C(O)C(O)C(O)[C@@]([H])(OP(O)(O)=O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC
InChI Identifier
InChI=1S/C43H82O16P2/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)57-35(33-55-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-56-61(53,54)59-43-40(48)38(46)39(47)42(41(43)49)58-60(50,51)52/h17-18,35,38-43,46-49H,3-16,19-34H2,1-2H3,(H,53,54)(H2,50,51,52)/t35-,38?,39?,40?,41?,42-,43+/m1/s1
InChI KeyYCJUQKBIQUCHID-CILQWCOCSA-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 glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphoinositol phosphates  
Direct ParentGlycerophosphoinositol phosphates  
Alternative Parents
Substituents
  • Glycerophosphoinositol phosphate
    • 

  • Diacylglycerophosphoinositol
    • 

  • Glycerophosphoinositol
    • 

  • Inositol phosphate
    • 

  • Dialkyl phosphate
    • 

  • Monoalkyl phosphate
    • 

  • Fatty acid ester
    • 

  • Cyclohexanol
    • 

  • Fatty acyl
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Cyclitol or derivatives
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Polyol
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
logP6.1ALOGPS
logP9.4ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area256.04 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity231.76 m³·mol⁻¹ChemAxon
Polarizability103.34 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 IDFDB027114  
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