Np mrd loader

Showing NP-Card for PC(18:1(11Z)/14:1(9Z)) (NP0334221)

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Record Information
Version2.0
Created at2024-09-09 22:42:14 UTC
Updated at2024-09-09 22:42:14 UTC
NP-MRD IDNP0334221
Secondary Accession NumbersNone
Natural Product Identification
Common NamePC(18:1(11Z)/14:1(9Z))
DescriptionPC(18:1(11Z)/14:1(9Z)) 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(11Z)/14:1(9Z)), in particular, consists of one chain of vaccenic acid at the C-1 position and one chain of myristoleic acid at the C-2 position. The vaccenic acid moiety is derived from butter fat and animal fat, while the myristoleic acid moiety is derived from milk fats. 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 NP0334221 (PC(18:1(11Z)/14:1(9Z)))


  Mrv1572004261609352D          

 55 54  0  0  1  0            999 V2000
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   11.2993   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8282   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -5.6349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 53 16  1  0  0  0  0
 54 18  1  0  0  0  0
 38 55  1  1  0  0  0
M  CHG  2  41   1  45  -1
M  END
Download

3D MOL for NP0334221 (PC(18:1(11Z)/14:1(9Z)))

Download
3D SDF for NP0334221 (PC(18:1(11Z)/14:1(9Z)))

  Mrv1572004261609352D          

 55 54  0  0  1  0            999 V2000
   24.5427   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7283   -5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1137   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3993   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3941   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9703   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5414   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.1124   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3980   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2546   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8243   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0138   -5.6349    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.3967   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6822   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3638   -4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -4.2059    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1086   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.2559   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9677   -2.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
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 53 16  1  0  0  0  0
 54 18  1  0  0  0  0
 38 55  1  1  0  0  0
M  CHG  2  41   1  45  -1
M  END
> <DATABASE_ID>
NP0334221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C([H])=C(/[H])CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h13,15-16,18,38H,6-12,14,17,19-37H2,1-5H3/b15-13+,18-16+/t38-/m1/s1

> <INCHI_KEY>
KVLXYLCYQNSPQA-WMLBPBSPSA-N

> <FORMULA>
C40H76NO8P

> <MOLECULAR_WEIGHT>
730.021

> <EXACT_MASS>
729.530855409

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.90139059125643

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(11E)-octadec-11-enoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
7.389953065861587

> <ALOGPS_LOGS>
-7.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19000000000001

> <JCHEM_REFRACTIVITY>
218.09830000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(11E)-octadec-11-enoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334221 (PC(18:1(11Z)/14:1(9Z)))
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PDB for NP0334221 (PC(18:1(11Z)/14:1(9Z)))
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      45.813  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.802  -7.851   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.092 -11.288   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.759  -9.748   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.196 -11.852   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      44.479  -3.231   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.802  -6.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      43.146  -4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.135  -5.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.812  -3.231   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.135  -4.001   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.478  -4.001   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.469  -3.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      39.145  -3.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.803  -4.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.811  -4.001   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.477  -3.231   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      35.144  -4.001   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.810  -3.231   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      32.476  -4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.143  -3.231   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.809  -4.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.804  -3.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.475  -3.231   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.137  -4.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      27.142  -4.001   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.471  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.808  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.805  -4.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.474  -4.001   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.138  -3.231   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.656  -9.185   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.116  -9.185   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.473  -3.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.139  -5.541   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      23.140  -3.231   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.472  -4.001   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      22.426 -10.518   0.000  0.00  0.00           N+1
HETATM   42  O   UNK     0      23.140  -1.691   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.472  -5.541   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.266  -7.851   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      17.806  -9.391   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      21.807  -4.001   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      19.346  -7.851   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      17.806  -6.311   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      17.806  -3.231   0.000  0.00  0.00           O+0
HETATM   50  P   UNK     0      17.806  -7.851   0.000  0.00  0.00           P+0
HETATM   51  H   UNK     0       4.469  -1.691   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.803  -5.541   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      37.811  -5.541   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      36.477  -1.691   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      20.473  -4.771   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   41                                                            
CONECT    4   41                                                            
CONECT    5   41                                                            
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   51                                                  
CONECT   14   12   16                                                       
CONECT   15   13   17   52                                                  
CONECT   16   14   18   53                                                  
CONECT   17   15   22                                                       
CONECT   18   16   19   54                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   23                                                       
CONECT   22   17   25                                                       
CONECT   23   21   24                                                       
CONECT   24   23   26                                                       
CONECT   25   22   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   39                                                       
CONECT   33   31   40                                                       
CONECT   34   35   41                                                       
CONECT   35   34   47                                                       
CONECT   36   38   46                                                       
CONECT   37   38   48                                                       
CONECT   38   36   37   49   55                                             
CONECT   39   32   42   46                                                  
CONECT   40   33   43   49                                                  
CONECT   41    3    4    5   34                                             
CONECT   42   39                                                            
CONECT   43   40                                                            
CONECT   44   50                                                            
CONECT   45   50                                                            
CONECT   46   36   39                                                       
CONECT   47   35   50                                                       
CONECT   48   37   50                                                       
CONECT   49   38   40                                                       
CONECT   50   44   45   47   48                                             
CONECT   51   13                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   38                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END

Download
3D PDB for NP0334221 (PC(18:1(11Z)/14:1(9Z)))
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SMILES for NP0334221 (PC(18:1(11Z)/14:1(9Z)))
[H]\C(CCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C([H])=C(/[H])CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
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INCHI for NP0334221 (PC(18:1(11Z)/14:1(9Z)))
InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h13,15-16,18,38H,6-12,14,17,19-37H2,1-5H3/b15-13+,18-16+/t38-/m1/s1
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SynonymsNot Available
Chemical FormulaC40H76NO8P
Average Mass730.0210 Da
Monoisotopic Mass729.53086 Da
IUPAC Nametrimethyl(2-{[(2R)-3-[(11E)-octadec-11-enoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium
Traditional Nametrimethyl(2-{[(2R)-3-[(11E)-octadec-11-enoyloxy]-2-[(9E)-tetradec-9-enoyloxy]propyl phosphonato]oxy}ethyl)azanium
CAS Registry NumberNot Available
SMILES
[H]\C(CCCC)=C(\[H])CCCCCCCC(=O)O[C@]([H])(COC(=O)CCCCCCCCC\C([H])=C(/[H])CCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C40H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h13,15-16,18,38H,6-12,14,17,19-37H2,1-5H3/b15-13+,18-16+/t38-/m1/s1
InChI KeyKVLXYLCYQNSPQA-WMLBPBSPSA-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
logP5.12ALOGPS
logP7.39ChemAxon
logS-7.4ALOGPS
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 Count38ChemAxon
Refractivity218.1 m³·mol⁻¹ChemAxon
Polarizability88.9 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 Compound134745300  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available