NP-MRD: Showing NP-Card for 2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine (NP0334035)

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Record Information

Version

2.0

Created at

2024-09-09 21:46:04 UTC

Updated at

2024-09-09 21:46:04 UTC

NP-MRD ID

NP0334035

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine

Description

Isolated from the Japanese oyster Crassostrea gigas. 2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine is found in crustaceans.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252300182D          

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M  CHG  1  47   1
M  END


  Mrv2104 05252300182D          

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M  CHG  1  47   1
M  END
> <DATABASE_ID>
NP0334035

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-

> <INCHI_KEY>
QQQQNYAHSSIZBU-XTQGPSINNA-O

> <FORMULA>
C46H83NO7P

> <MOLECULAR_WEIGHT>
793.143

> <EXACT_MASS>
792.590167435

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
95.18235855848236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{2-[(4Z,7Z,10Z,13Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecyloxy)propoxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid

> <JCHEM_LOGP>
8.990474025194922

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607478746306

> <JCHEM_PKA_STRONGEST_BASIC>
-4.141005511601818

> <JCHEM_POLAR_SURFACE_AREA>
91.29000000000002

> <JCHEM_REFRACTIVITY>
251.53780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4Z,7Z,10Z,13Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecyloxy)propoxy(2-(trimethylammonio)ethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0       9.830 -16.200   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -21.906 -11.761   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.940 -21.617   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.736 -20.326   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.984 -22.369   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.432 -16.846   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.508 -11.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.174 -15.958   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -19.250 -12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.313 -14.425   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.852 -11.357   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.712 -13.779   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.594 -12.245   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.970 -14.667   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.196 -11.600   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.368 -14.021   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.937 -12.487   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.508 -12.487   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.539 -11.842   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.906 -11.842   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.281 -12.730   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.046 -10.308   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.787  -9.420   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.927  -7.886   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -6.999   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.271  -7.644   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.012  -6.756   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.883 -12.084   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.614  -7.402   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.625 -12.972   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.475  -8.936   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.227 -12.326   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.077  -9.582   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.968 -13.214   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.937 -11.115   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.570 -12.568   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.195 -12.003   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.312 -13.456   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.055 -13.537   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.692 -19.573   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.914 -12.810   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.159 -19.433   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.742 -13.052   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.861 -15.474   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.001 -13.940   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.657 -14.182   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       7.338 -20.971   0.000  0.00  0.00           N+1
HETATM   48  O   UNK     0       4.517 -15.716   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.446 -17.756   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       2.840 -19.429   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.656 -13.698   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       4.513 -18.035   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       3.119 -16.362   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       3.399 -13.295   0.000  0.00  0.00           O+0
HETATM   55  P   UNK     0       2.979 -17.896   0.000  0.00  0.00           P+0
HETATM   56  H   UNK     0       5.776 -16.604   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.453 -12.891   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.572 -15.313   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      12.626 -14.909   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      14.164 -12.730   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      14.444  -9.662   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      13.325  -7.241   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.809  -5.465   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.152  -5.223   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.356  -6.514   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.818  -8.694   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.539 -11.761   0.000  0.00  0.00           H+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   47                                                            
CONECT    4   47                                                            
CONECT    5   47                                                            
CONECT    6    1    8                                                       
CONECT    7    2    9                                                       
CONECT    8    6   56   10                                                  
CONECT    9    7   11                                                       
CONECT   10    8   57   12                                                  
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   58   16                                                  
CONECT   15   13   17                                                       
CONECT   16   14   59   18                                                  
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   60   22                                                  
CONECT   21   19   28                                                       
CONECT   22   20   61   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   62   25                                                  
CONECT   25   24   63   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   64   29                                                  
CONECT   28   21   30                                                       
CONECT   29   27   65   31                                                  
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   66   35                                                  
CONECT   34   32   36                                                       
CONECT   35   33   67   37                                                  
CONECT   36   34   38                                                       
CONECT   37   35   39                                                       
CONECT   38   36   41                                                       
CONECT   39   37   46                                                       
CONECT   40   42   47                                                       
CONECT   41   38   51                                                       
CONECT   42   40   52                                                       
CONECT   43   45   51                                                       
CONECT   44   45   53                                                       
CONECT   45   43   44   54                                                  
CONECT   46   39   48   54                                                  
CONECT   47    3    4    5   40                                             
CONECT   48   46                                                            
CONECT   49   55                                                            
CONECT   50   55                                                            
CONECT   51   41   43                                                       
CONECT   52   42   55                                                       
CONECT   53   44   55                                                       
CONECT   54   45   46                                                       
CONECT   55   49   50   52   53                                             
CONECT   56    8                                                            
CONECT   57   10                                                            
CONECT   58   14                                                            
CONECT   59   16                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   27                                                            
CONECT   65   29                                                            
CONECT   66   33                                                            
CONECT   67   35                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  132    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₈₃NO₇P

Average Mass

793.1430 Da

Monoisotopic Mass

792.59017 Da

IUPAC Name

{2-[(4Z,7Z,10Z,13Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecyloxy)propoxy}[2-(trimethylazaniumyl)ethoxy]phosphinic acid

Traditional Name

2-[(4Z,7Z,10Z,13Z)-docosa-4,7,10,13,16,19-hexaenoyloxy]-3-(hexadecyloxy)propoxy(2-(trimethylammonio)ethoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

[H]C(CC)=C([H])CC([H])=C([H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])C\C([H])=C(\[H])CCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1/C46H82NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-46(48)54-45(44-53-55(49,50)52-42-40-47(3,4)5)43-51-41-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,27,29,33,35,45H,6-7,9,11-13,15,17-19,21,23,26,28,30-32,34,36-44H2,1-5H3/p+1/b10-8-,16-14-,22-20-,25-24-,29-27-,35-33-

InChI Key

QQQQNYAHSSIZBU-XTQGPSINNA-O

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-alkyl,2-acylglycero-3-phosphocholines

Alternative Parents

Substituents

1-alkyl,2-acylglycero-3-phosphocholine
Phosphocholine
Dialkyl phosphate
Glycerol ether
Fatty acid ester
Fatty acyl
Alkyl phosphate
Phosphoric acid ester
Organic phosphoric acid derivative
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Amine
Organic cation
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.99	ChemAxon
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	91.29 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	251.54 m³·mol⁻¹	ChemAxon
Polarizability	95.18 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine (NP0334035)

MOL for NP0334035 (2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine)

3D MOL for NP0334035 (2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine)

3D SDF for NP0334035 (2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine)

3D-SDF for NP0334035 (2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine)

PDB for NP0334035 (2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine)

3D PDB for NP0334035 (2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine)

SMILES for NP0334035 (2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine)

INCHI for NP0334035 (2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine)

Structure for NP0334035 (2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine)

3D Structure for NP0334035 (2-O-(4,7,10,13,16,19-Docosahexaenoyl)-1-O-hexadecylglycero-3-phosphocholine)