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Showing NP-Card for Phasin (NP0046716)

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Record Information
Version2.0
Created at2022-03-17 20:11:44 UTC
Updated at2022-03-17 20:11:44 UTC
NP-MRD IDNP0046716
Secondary Accession NumbersNone
Natural Product Identification
Common NamePhasin
DescriptionPhasin belongs to the class of organic compounds known as dialkylglycerol-3-phosphocholines. These are glycerophosphocholines in which the glycerol moiety is bonded to two aliphatic (saturated or unsaturated) chains through ether linkages. Phasin is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0046716 (Phasin)


  Mrv0541 02241221182D          

 35 34  0  0  0  0            999 V2000
   15.3730    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.3934   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2184    8.5737    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   34.2512    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0762   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    7.6381    0.0000 C   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
 14 15  1  0  0  0  0
 15 16  1  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  0  0  0  0
 20 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
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 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
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  2  26  -1  30   1
M  END
Download

3D MOL for NP0046716 (Phasin)

Download
3D SDF for NP0046716 (Phasin)

  Mrv0541 02241221182D          

 35 34  0  0  0  0            999 V2000
   15.3730    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    8.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.3934   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2184    8.5737    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   34.2512    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0762   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    7.6381    0.0000 C   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
 14 15  1  0  0  0  0
 15 16  1  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  0  0  0  0
 20 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
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 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
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  2  26  -1  30   1
M  END
> <DATABASE_ID>
NP0046716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3

> <INCHI_KEY>
MHFRGQHAERHWKZ-UHFFFAOYSA-N

> <FORMULA>
C27H58NO6P

> <MOLECULAR_WEIGHT>
523.7263

> <EXACT_MASS>
523.400175105

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
65.19818328097219

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.1058019065282556

> <ALOGPS_LOGS>
-6.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8552582524511965

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8471927890547977

> <JCHEM_POLAR_SURFACE_AREA>
77.05000000000001

> <JCHEM_REFRACTIVITY>
156.47229999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edelfosine

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0046716 (Phasin)
Download
PDB for NP0046716 (Phasin)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      28.696  16.568   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.364  16.568   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.031  16.568   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.698  16.568   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.366  16.568   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.033  16.568   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.701  16.568   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.368  16.568   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      50.035  16.568   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      52.703  16.568   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      55.370  16.568   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      58.037  16.568   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      59.371  17.338   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      58.601  18.672   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      60.141  16.004   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      60.705  18.108   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      64.706  17.338   0.000  0.00  0.00           N+1
HETATM   31  C   UNK     0      63.936  16.004   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      65.476  18.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      66.039  16.568   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      55.370  15.028   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      56.704  14.258   0.000  0.00  0.00           C+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   34                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30                                                            
CONECT   34   21   35                                                       
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

Download
3D PDB for NP0046716 (Phasin)
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SMILES for NP0046716 (Phasin)
CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC
Download
INCHI for NP0046716 (Phasin)
InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3
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View in JSmol
Synonyms
ValueSource
2-Methoxy-3-(octadecyloxy)propyl 2-(trimethylammonio)ethyl phosphateChEBI
2-Methoxy-3-(octadecyloxy)propyl 2-(trimethylammonio)ethyl phosphoric acidGenerator
1-O-Octadecyl-2-O-methyl-glycero-phosphocholineMeSH
1-O-Octadecyl-2-O-methyl-rac-glycero-3-phosphocholineMeSH
1-O-Octadecyl-2-O-methylglycerophosphocholineMeSH
1-O-Octadecyl-2-methyl-3-phosphatidylcholineMeSH
1-Octadecyl-2-methoxy-sn-glycero-3-phosphorylcholineMeSH
1-Octadecyl-2-methoxyglycero-3-phosphorylcholineMeSH
1-Octadecyl-2-methyl-sn-glycero-3-phosphocholineMeSH
1-Octadecyl-2-methylglycero-3-phosphocholineMeSH
2-Methoxy-pafMeSH
ET-18-O-methylMeSH
ET-18-OCH(3)MeSH
ET-18-OCH3MeSH
ET18-OCH3MeSH
ET18-omeMeSH
L-ET-18-OCH3MeSH
TLC ELL-12MeSH
Edelfosine, (+-)-isomerMeSH
Edelfosine, (R)-isomerMeSH
Edelfosine, (S)-isomerMeSH
Chemical FormulaC27H58NO6P
Average Mass523.7263 Da
Monoisotopic Mass523.40018 Da
IUPAC Name2-methoxy-3-(octadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
Traditional Nameedelfosine
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCCOCC(COP([O-])(=O)OCC[N+](C)(C)C)OC
InChI Identifier
InChI=1S/C27H58NO6P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4/h27H,6-26H2,1-5H3
InChI KeyMHFRGQHAERHWKZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Glycine maxFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylglycerol-3-phosphocholines. These are glycerophosphocholines in which the glycerol moiety is bonded to two aliphatic (saturated or unsaturated) chains through ether linkages.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerophospholipids  
Sub ClassGlycerophosphocholines  
Direct ParentDialkylglycerol-3-phosphocholines  
Alternative Parents
Substituents
  • Dialkylglycero-3-phosphocholine
    • 

  • Phosphocholine
    • 

  • Glycerol ether
    • 

  • Dialkyl phosphate
    • 

  • Organic phosphoric acid derivative
    • 

  • Phosphoric acid ester
    • 

  • Alkyl phosphate
    • 

  • Quaternary ammonium salt
    • 

  • Tetraalkylammonium salt
    • 

  • Ether
    • 

  • Dialkyl ether
    • 

  • Amine
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • 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
logP3.37ALOGPS
logP3.11ChemAxon
logS-6.6ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area77.05 ŲChemAxon
Rotatable Bond Count27ChemAxon
Refractivity156.47 m³·mol⁻¹ChemAxon
Polarizability65.2 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 IDFDB005610  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1392  
PDB IDNot Available
ChEBI ID78652  
Good Scents IDNot Available
References
General ReferencesNot Available