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Showing NP-Card for LysoPC(P-18:1(9Z)) (NP0338935)

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Record Information
Version2.0
Created at2024-09-11 18:49:09 UTC
Updated at2024-09-11 18:49:09 UTC
NP-MRD IDNP0338935
Secondary Accession NumbersNone
Natural Product Identification
Common NameLysoPC(P-18:1(9Z))
DescriptionLysoPC(P-18:1(9Z)) belongs to the class of organic compounds known as 1-(1z-alkenyl)-glycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one 1Z-alkenyl chain attached at the O1 position of a glycerol moiety through an ether linkage. LysoPC(P-18:1(9Z)) is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338935 (LysoPC(P-18:1(9Z)))


  Mrv0541 02251206002D          

 35 34  0  0  1  0            999 V2000
   -8.6249   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9105   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -3.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2204   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.3802   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 21 35  1  6  0  0  0
M  CHG  2  26  -1  31   1
M  END
Download

3D MOL for NP0338935 (LysoPC(P-18:1(9Z)))

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3D SDF for NP0338935 (LysoPC(P-18:1(9Z)))

  Mrv0541 02251206002D          

 35 34  0  0  1  0            999 V2000
   -8.6249   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9105   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1960   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4815   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0526   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6237   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9092   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -2.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6645   -1.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -3.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.2204   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.3802   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.0329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 21 35  1  6  0  0  0
M  CHG  2  26  -1  31   1
M  END
> <DATABASE_ID>
NP0338935

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h12-13,20,22,26,28H,5-11,14-19,21,23-25H2,1-4H3/t26-/m1/s1

> <INCHI_KEY>
KJUNGQXFZYMUOH-AREMUKBSSA-N

> <FORMULA>
C26H52NO6P

> <MOLECULAR_WEIGHT>
505.6679

> <EXACT_MASS>
505.353224913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
61.078533195604095

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-hydroxy-3-(octadeca-1,9-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.1127327911949205

> <ALOGPS_LOGS>
-6.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.662760003722955

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553408915809362

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4008756404462996

> <JCHEM_POLAR_SURFACE_AREA>
88.05

> <JCHEM_REFRACTIVITY>
152.93079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-hydroxy-3-(octadeca-1,9-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338935 (LysoPC(P-18:1(9Z)))
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PDB for NP0338935 (LysoPC(P-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     -16.100  -4.565   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.766  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.433  -4.565   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.099  -5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.765  -4.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.432  -5.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.098  -4.565   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.764  -5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.431  -4.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.097  -5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.763  -4.565   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.429  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.096  -4.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.238  -5.335   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.572  -4.565   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.905  -5.335   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.239  -4.565   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.573  -5.335   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.906  -4.565   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.574  -4.565   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.574  -3.025   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      13.241  -4.565   0.000  0.00  0.00           O+0
HETATM   25  P   UNK     0      14.575  -5.335   0.000  0.00  0.00           P+0
HETATM   26  O   UNK     0      13.805  -6.668   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      15.345  -4.001   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      15.908  -6.105   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      19.909  -5.335   0.000  0.00  0.00           N+1
HETATM   32  C   UNK     0      21.243  -4.565   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.679  -6.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.139  -4.001   0.000  0.00  0.00           C+0
HETATM   35  H   UNK     0       9.240  -3.795   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   35                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31                                                            
CONECT   35   21                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

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3D PDB for NP0338935 (LysoPC(P-18:1(9Z)))
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SMILES for NP0338935 (LysoPC(P-18:1(9Z)))
[H][C@@](O)(COC=CCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Download
INCHI for NP0338935 (LysoPC(P-18:1(9Z)))
InChI=1S/C26H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h12-13,20,22,26,28H,5-11,14-19,21,23-25H2,1-4H3/t26-/m1/s1
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SynonymsNot Available
Chemical FormulaC26H52NO6P
Average Mass505.6679 Da
Monoisotopic Mass505.35322 Da
IUPAC Name(2-{[(2R)-2-hydroxy-3-(octadeca-1,9-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-hydroxy-3-(octadeca-1,9-dien-1-yloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC=CCCCCCCC=CCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C26H52NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h12-13,20,22,26,28H,5-11,14-19,21,23-25H2,1-4H3/t26-/m1/s1
InChI KeyKJUNGQXFZYMUOH-AREMUKBSSA-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-(1z-alkenyl)-glycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one 1Z-alkenyl chain attached at the O1 position of a glycerol moiety through an ether linkage.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphocholines  
Direct Parent1-(1Z-alkenyl)-glycero-3-phosphocholines  
Alternative Parents
Substituents
  • 1-(1z-alkenyl)-glycero-3-phosphocholine
    • 

  • Phosphocholine
    • 

  • Glycerol vinyl ether
    • 

  • Dialkyl phosphate
    • 

  • Alkyl phosphate
    • 

  • Phosphoric acid ester
    • 

  • Organic phosphoric acid derivative
    • 

  • Tetraalkylammonium salt
    • 

  • Quaternary ammonium salt
    • 

  • Secondary alcohol
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • Alcohol
    • 

  • 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
logP2.8ALOGPS
logP2.11ChemAxon
logS-6.4ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area88.05 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity152.93 m³·mol⁻¹ChemAxon
Polarizability61.08 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 IDFDB027559  
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