Np mrd loader

Showing NP-Card for PC(o-20:0/22:0) (NP0339265)

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Record Information
Version2.0
Created at2024-09-11 20:46:23 UTC
Updated at2024-09-11 20:46:23 UTC
NP-MRD IDNP0339265
Secondary Accession NumbersNone
Natural Product Identification
Common NamePC(o-20:0/22:0)
DescriptionPC(o-20:0/22:0) Belongs to the class of organic compounds known as 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position. Thus, PC(O-20:0/22:0) Is considered to be a glycerophosphocholine lipid molecule. PC(o-20:0/22:0) Is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339265 (PC(o-20:0/22:0))


  Mrv1652303252017062D          

 60 59  0  0  1  0            999 V2000
   16.4392   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5826   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0272   -3.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1537   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2972   -3.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4904   -4.3149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0116   -3.1668    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.4242   -3.8813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5991   -2.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7261   -2.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4406   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1551   -2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8696   -3.1668    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.4571   -3.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4411   -2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5841   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6548   -4.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4367   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8656   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5801   -3.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2946   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4380   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2958   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2009   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3444   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4878   -4.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 17  1  1  0  0  0
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 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
Download

3D MOL for NP0339265 (PC(o-20:0/22:0))

Download
3D SDF for NP0339265 (PC(o-20:0/22:0))

  Mrv1652303252017062D          

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   20.4242   -3.8813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.5991   -2.4522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7261   -2.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8656   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2946   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0090   -3.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5814   -3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0079   -3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 60 59  1  0  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
NP0339265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](COCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C50H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h49H,6-48H2,1-5H3/t49-/m1/s1

> <INCHI_KEY>
BJUWREINODTBMO-ANFMRNGASA-N

> <FORMULA>
C50H102NO7P

> <MOLECULAR_WEIGHT>
860.3211

> <EXACT_MASS>
859.739391135

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
161

> <JCHEM_AVERAGE_POLARIZABILITY>
112.55059149371682

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-(icosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
12.94027862519492

> <ALOGPS_LOGS>
-7.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607479245658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141001335677688

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
262.1205

> <JCHEM_ROTATABLE_BOND_COUNT>
50

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(docosanoyloxy)-3-(icosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339265 (PC(o-20:0/22:0))
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PDB for NP0339265 (PC(o-20:0/22:0))
HEADER    PROTEIN                                 25-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-20         0                                  
HETATM    1  O   UNK     0      30.687  -6.682   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      34.688  -5.911   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      33.651  -6.682   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.020  -5.911   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      36.021  -6.682   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      32.649  -8.054   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      37.355  -5.911   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      38.125  -7.245   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      36.585  -4.577   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      38.689  -5.141   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      40.022  -5.911   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      41.356  -5.141   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      42.690  -5.911   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      41.920  -7.245   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.757  -3.965   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      44.024  -6.682   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      34.822  -8.082   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      12.015  -6.682   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.349  -5.912   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.682  -6.682   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.016  -5.912   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.350  -6.682   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.683  -5.911   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.017  -6.682   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.351  -5.911   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.685  -6.682   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.018  -5.911   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.352  -6.682   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.685  -5.911   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      28.019  -6.682   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.353  -5.911   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.682  -5.912   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.348  -6.682   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.975  -8.054   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.309  -8.824   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.642  -8.054   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.976  -8.824   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.310  -8.054   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.643  -8.824   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.977  -8.054   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.311  -8.824   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.645  -8.054   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.978  -8.824   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.312  -8.054   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.646  -8.824   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.979  -8.054   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.313  -8.824   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.647  -8.054   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      25.980  -8.824   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.314  -8.054   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.648  -8.824   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.981  -8.054   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.315  -8.824   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      31.315 -10.364   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       4.641  -8.824   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.308  -8.054   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.014  -5.912   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.681  -6.682   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.347  -5.912   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       4.013  -6.682   0.000  0.00  0.00           C+0
CONECT    1    4   31                                                       
CONECT    2    3    5                                                       
CONECT    3    2    4    6   17                                             
CONECT    4    3    1                                                       
CONECT    5    2    7                                                       
CONECT    6    3   53                                                       
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    3                                                            
CONECT   18   19   32                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    1                                                       
CONECT   32   18   33                                                       
CONECT   33   32   57                                                       
CONECT   34   35   55                                                       
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   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52    6   54                                                  
CONECT   54   53                                                            
CONECT   55   34   56                                                       
CONECT   56   55                                                            
CONECT   57   33   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  118    0
END

Download
3D PDB for NP0339265 (PC(o-20:0/22:0))
Download
SMILES for NP0339265 (PC(o-20:0/22:0))
[H][C@@](COCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Download
INCHI for NP0339265 (PC(o-20:0/22:0))
InChI=1S/C50H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h49H,6-48H2,1-5H3/t49-/m1/s1
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View in JSmol
Synonyms
ValueSource
1-Arachidyl-2-behenoyl-sn-glycero-3-phosphocholineChEBI
Phosphatidylcholine(20:0/22:0)Lipid Annotator, HMDB
GPCho(42:0)Lipid Annotator, HMDB
GPCho(20:0/22:0)Lipid Annotator, HMDB
LecithinLipid Annotator, HMDB
Phosphatidylcholine(42:0)Lipid Annotator, HMDB
PC(42:0)Lipid Annotator, HMDB
PC(o-20:0/22:0)Lipid Annotator
1-eicosanyl-2-docosanoyl-sn-glycero-3-phosphocholineLipid Annotator, HMDB
PC(20:0/22:0)Lipid Annotator, HMDB
PC Ae C42:0HMDB
PC(O-42:0)HMDB
Chemical FormulaC50H102NO7P
Average Mass860.3211 Da
Monoisotopic Mass859.73939 Da
IUPAC Name(2-{[(2R)-2-(docosanoyloxy)-3-(icosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-(docosanoyloxy)-3-(icosyloxy)propyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](COCCCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C50H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h49H,6-48H2,1-5H3/t49-/m1/s1
InChI KeyBJUWREINODTBMO-ANFMRNGASA-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 1-alkyl,2-acylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position,  and one alkyl chain attached through an ether linkage at the O1-position.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphocholines  
Direct Parent1-alkyl,2-acylglycero-3-phosphocholines  
Alternative Parents
Substituents
  • 1-alkyl,2-acylglycero-3-phosphocholine
    • 

  • Phosphocholine
    • 

  • Fatty acid ester
    • 

  • Dialkyl phosphate
    • 

  • Glycerol ether
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Fatty acyl
    • 

  • Alkyl phosphate
    • 

  • Tetraalkylammonium salt
    • 

  • Quaternary ammonium salt
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Dialkyl ether
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organonitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP6.9ALOGPS
logP12.94ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area94.12 ŲChemAxon
Rotatable Bond Count50ChemAxon
Refractivity262.12 m³·mol⁻¹ChemAxon
Polarizability112.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0013443  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029443  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24779354  
PDB IDNot Available
ChEBI ID86253  
Good Scents IDNot Available
References
General ReferencesNot Available