Np mrd loader

Showing NP-Card for PC(18:1(9Z)/18:2(9Z,12Z)) (NP0334222)

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Record Information
Version2.0
Created at2024-09-09 22:42:28 UTC
Updated at2024-09-09 22:42:28 UTC
NP-MRD IDNP0334222
Secondary Accession NumbersNone
Natural Product Identification
Common NamePC(18:1(9Z)/18:2(9Z,12Z))
DescriptionPC(18:1(9Z)/18:2(9Z,12Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines 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 16, 18 and 20 carbons are the most common. PC(18:1(9Z)/18:2(9Z,12Z)), in particular, consists of one chain of oleic acid at the C-1 position and one chain of linoleic acid at the C-2 position. The oleic acid moiety is derived from vegetable oils, especially olive and canola oil, while the linoleic acid moiety is derived from seed oils. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling. 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. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC. [HMDB]
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334222 (PC(18:1(9Z)/18:2(9Z,12Z)))


  Mrv1572004261609422D          

 61 60  0  0  1  0            999 V2000
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M  CHG  2  45   1  49  -1
M  END
Download

3D MOL for NP0334222 (PC(18:1(9Z)/18:2(9Z,12Z)))

Download
3D SDF for NP0334222 (PC(18:1(9Z)/18:2(9Z,12Z)))

  Mrv1572004261609422D          

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M  CHG  2  45   1  49  -1
M  END
> <DATABASE_ID>
NP0334222

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,42H,6-14,16,18-19,24-41H2,1-5H3/b17-15+,22-20+,23-21+/t42-/m1/s1

> <INCHI_KEY>
GDWULUGDXGHJIJ-DAZOAKCHSA-N

> <FORMULA>
C44H82NO8P

> <MOLECULAR_WEIGHT>
784.113

> <EXACT_MASS>
783.577805602

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
95.57673890670486

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(9E)-octadec-9-enoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
8.806306069194918

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169755

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
237.61890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(9E)-octadec-9-enoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334222 (PC(18:1(9Z)/18:2(9Z,12Z)))
Download
PDB for NP0334222 (PC(18:1(9Z)/18:2(9Z,12Z)))
HEADER    PROTEIN                                 26-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-16         0                                  
HETATM    1  C   UNK     0     -26.220   7.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.458  15.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.500  14.726   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.167  13.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.603  15.289   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -24.887   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.458  14.368   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -23.553   7.438   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.125  13.598   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -22.219   6.668   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.125  12.058   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.886   7.438   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.791  11.288   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -19.552   6.668   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.791   9.748   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -18.218   7.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.457   8.978   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.885   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.457   7.438   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -15.551   7.438   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.124   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.217   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.790   7.438   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.884   7.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.456   6.668   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -11.550   6.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.123   7.438   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.216   7.438   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.789   6.668   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.883   6.668   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.455   7.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.549   7.438   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.122   6.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.215   6.668   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.788   7.438   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.882   7.438   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.454   6.668   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.063  12.622   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.523  12.622   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.881   6.668   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.453   8.978   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.453   7.438   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.548   6.668   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.120   7.438   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      -2.833  13.956   0.000  0.00  0.00           N+1
HETATM   46  O   UNK     0      -3.548   5.128   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       3.120   8.978   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.327  11.288   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.787  12.828   0.000  0.00  0.00           O-1
HETATM   50  O   UNK     0      -2.214   7.438   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.247  11.288   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.787   9.748   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.787   6.668   0.000  0.00  0.00           O+0
HETATM   54  P   UNK     0       1.787  11.288   0.000  0.00  0.00           P+0
HETATM   55  H   UNK     0      19.125   8.978   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      15.124   9.748   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0     -15.551   8.978   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      15.124   5.128   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0     -14.217   5.128   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      13.790   8.978   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.881   8.208   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   45                                                            
CONECT    4   45                                                            
CONECT    5   45                                                            
CONECT    6    1    8                                                       
CONECT    7    2    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17   55                                                  
CONECT   16   14   18                                                       
CONECT   17   15   19   56                                                  
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22   57                                                  
CONECT   21   19   23   58                                                  
CONECT   22   20   24   59                                                  
CONECT   23   21   25   60                                                  
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   37                                                       
CONECT   36   34   43                                                       
CONECT   37   35   44                                                       
CONECT   38   39   45                                                       
CONECT   39   38   51                                                       
CONECT   40   42   50                                                       
CONECT   41   42   52                                                       
CONECT   42   40   41   53   61                                             
CONECT   43   36   46   50                                                  
CONECT   44   37   47   53                                                  
CONECT   45    3    4    5   38                                             
CONECT   46   43                                                            
CONECT   47   44                                                            
CONECT   48   54                                                            
CONECT   49   54                                                            
CONECT   50   40   43                                                       
CONECT   51   39   54                                                       
CONECT   52   41   54                                                       
CONECT   53   42   44                                                       
CONECT   54   48   49   51   52                                             
CONECT   55   15                                                            
CONECT   56   17                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   42                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  120    0
END

Download
3D PDB for NP0334222 (PC(18:1(9Z)/18:2(9Z,12Z)))
Download
SMILES for NP0334222 (PC(18:1(9Z)/18:2(9Z,12Z)))
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC
Download
INCHI for NP0334222 (PC(18:1(9Z)/18:2(9Z,12Z)))
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,42H,6-14,16,18-19,24-41H2,1-5H3/b17-15+,22-20+,23-21+/t42-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC44H82NO8P
Average Mass784.1130 Da
Monoisotopic Mass783.57781 Da
IUPAC Nametrimethyl(2-{[(2R)-3-[(9E)-octadec-9-enoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium
Traditional Nametrimethyl(2-{[(2R)-3-[(9E)-octadec-9-enoyloxy]-2-[(9E,12E)-octadeca-9,12-dienoyloxy]propyl phosphonato]oxy}ethyl)azanium
CAS Registry NumberNot Available
SMILES
[H]\C(CCCCCCCC)=C(\[H])CCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC
InChI Identifier
InChI=1S/C44H82NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,20-23,42H,6-14,16,18-19,24-41H2,1-5H3/b17-15+,22-20+,23-21+/t42-/m1/s1
InChI KeyGDWULUGDXGHJIJ-DAZOAKCHSA-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 phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphocholines  
Direct ParentPhosphatidylcholines  
Alternative Parents
Substituents
  • Diacylglycero-3-phosphocholine
    • 

  • Phosphocholine
    • 

  • Dialkyl phosphate
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Tetraalkylammonium salt
    • 

  • Quaternary ammonium salt
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP5.74ALOGPS
logP8.81ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area111.19 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity237.62 m³·mol⁻¹ChemAxon
Polarizability95.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound134732008  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available