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Showing NP-Card for LysoPC(P-16:0) (NP0338772)

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Record Information
Version2.0
Created at2024-09-11 17:39:38 UTC
Updated at2024-09-11 17:39:39 UTC
NP-MRD IDNP0338772
Secondary Accession NumbersNone
Natural Product Identification
Common NameLysoPC(P-16:0)
DescriptionLysoPC(P-16:0) 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-16:0) Is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338772 (LysoPC(P-16:0))


  Mrv0541 02251201342D          

 33 32  0  0  1  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5710    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.3019    3.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.1269    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    4.2868    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.2868    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9848    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1598    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.1118    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
  8  9  1  0  0  0  0
  9 10  1  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
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 19 33  1  6  0  0  0
M  CHG  2  24  -1  29   1
M  END
Download

3D MOL for NP0338772 (LysoPC(P-16:0))

Download
3D SDF for NP0338772 (LysoPC(P-16:0))

  Mrv0541 02251201342D          

 33 32  0  0  1  0            999 V2000
    6.7105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8552    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5697    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2842    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9987    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7131    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4276    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5710    4.6993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5710    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2855    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9999    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7144    4.2868    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   21.3019    3.5724    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   22.1269    5.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4289    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578    3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5723    4.2868    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   25.2868    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9848    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1598    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8565    5.1118    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
  8  9  1  0  0  0  0
  9 10  1  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
 15 14  1  4  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 19 33  1  6  0  0  0
M  CHG  2  24  -1  29   1
M  END
> <DATABASE_ID>
NP0338772

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h18,20,24,26H,5-17,19,21-23H2,1-4H3/t24-/m1/s1

> <INCHI_KEY>
HTZINLFNXLXRBC-XMMPIXPASA-N

> <FORMULA>
C24H50NO6P

> <MOLECULAR_WEIGHT>
479.6307

> <EXACT_MASS>
479.337574849

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
57.84388639710281

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadec-1-en-1-yloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
1.5855171178615872

> <ALOGPS_LOGS>
-6.13

> <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>
142.61219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadec-1-en-1-yloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338772 (LysoPC(P-16:0))
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PDB for NP0338772 (LysoPC(P-16:0))
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      12.526   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.194   8.772   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.527   8.002   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.861   8.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.195   8.002   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.528   8.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.862   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.196   8.772   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.529   8.002   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.863   8.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.197   8.002   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      28.531   8.772   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.864   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.198   8.772   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      32.532   8.002   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      33.865   8.772   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      35.199   8.002   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.533   8.772   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      36.533  10.312   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      37.866   8.002   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      39.200   8.772   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      40.534   8.002   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      39.764   6.668   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      41.304   9.336   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      41.867   7.232   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      43.201   8.002   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      44.535   7.232   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      45.868   8.002   0.000  0.00  0.00           N+1
HETATM   30  C   UNK     0      47.202   8.772   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      46.638   6.668   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      45.098   9.336   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0      35.199   9.542   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   21   33                                             
CONECT   20   19                                                            
CONECT   21   19   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                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29                                                            
CONECT   33   19                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

Download
3D PDB for NP0338772 (LysoPC(P-16:0))
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SMILES for NP0338772 (LysoPC(P-16:0))
[H][C@@](O)(COC=CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
Download
INCHI for NP0338772 (LysoPC(P-16:0))
InChI=1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h18,20,24,26H,5-17,19,21-23H2,1-4H3/t24-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC24H50NO6P
Average Mass479.6307 Da
Monoisotopic Mass479.33757 Da
IUPAC Name(2-{[(2R)-3-(hexadec-1-en-1-yloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-3-(hexadec-1-en-1-yloxy)-2-hydroxypropyl phosphonato]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
[H][C@@](O)(COC=CCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C24H50NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29-22-24(26)23-31-32(27,28)30-21-19-25(2,3)4/h18,20,24,26H,5-17,19,21-23H2,1-4H3/t24-/m1/s1
InChI KeyHTZINLFNXLXRBC-XMMPIXPASA-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
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Alkyl phosphate
    • 

  • Quaternary ammonium salt
    • 

  • Tetraalkylammonium salt
    • 

  • Secondary alcohol
    • 

  • Alcohol
    • 

  • Organic salt
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • 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
logP2.36ALOGPS
logP1.59ChemAxon
logS-6.1ALOGPS
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 Count23ChemAxon
Refractivity142.61 m³·mol⁻¹ChemAxon
Polarizability57.84 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB027558  
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