NP-MRD: Showing NP-Card for 1-18:3-2-16:0-phosphatidylglycerol (NP0339669)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 22:58:15 UTC

Updated at

2024-09-11 22:58:15 UTC

NP-MRD ID

NP0339669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-18:3-2-16:0-phosphatidylglycerol

Description

Based on a literature review very few articles have been published on 1-18:3-2-16:0-Phosphatidylglycerol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272301302D          

 51 50  0  0  0  0            999 V2000
   11.8007    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5151    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5151    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2296    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9441    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    8.4631    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    9.7006    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    9.7006    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    9.7006    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    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    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    9.7006    0.0000 O   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
   24.6612    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    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    9.7006    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    9.7006    0.0000 C   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    9.7006    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    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    7.2256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.7717    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1217    7.2256    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.9467    6.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    5.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    3.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    4.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  CHG  1  45  -1
M  END


  Mrv2104 05272301302D          

 51 50  0  0  0  0            999 V2000
   11.8007    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8007    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5151    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5151    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2296    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9441    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6586    6.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    7.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3730    8.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    8.4631    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    9.7006    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    9.7006    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    9.7006    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    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    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    9.7006    0.0000 O   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
   24.6612    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    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    9.7006    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    9.7006    0.0000 C   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    9.7006    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    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    8.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    7.2256    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.7717    7.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1217    7.2256    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.9467    6.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    5.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    5.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    4.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    3.9256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    4.7506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 22 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  CHG  1  45  -1
M  END
> <DATABASE_ID>
NP0339669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37-38,41-42H,3-4,6,8-10,12,14-16,19-36H2,1-2H3,(H,45,46)/p-1

> <INCHI_KEY>
LZCSTAJDQULBAS-UHFFFAOYNA-M

> <FORMULA>
C40H72O10P

> <MOLECULAR_WEIGHT>
743.98

> <EXACT_MASS>
743.486859096

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
88.02529799164506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-(hexadecanoyloxy)propyl octadeca-9,12,15-trienoate

> <JCHEM_LOGP>
10.740423879333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908408

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
151.65

> <JCHEM_REFRACTIVITY>
206.739

> <JCHEM_ROTATABLE_BOND_COUNT>
39

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-(hexadecanoyloxy)propyl octadeca-9,12,15-trienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      22.028  17.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.028  15.798   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.362  15.028   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.362  13.488   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.695  12.718   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.029  13.488   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.363  12.718   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.696  13.488   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.696  15.028   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.030  15.798   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      39.366  19.648   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      40.699  17.338   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      44.700  18.108   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      46.034  15.798   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      50.035  18.108   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      54.036  17.338   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      43.367  15.798   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      44.700  15.028   0.000  0.00  0.00           O+0
HETATM   43  P   UNK     0      44.700  13.488   0.000  0.00  0.00           P+0
HETATM   44  O   UNK     0      46.240  13.488   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      43.160  13.488   0.000  0.00  0.00           O-1
HETATM   46  O   UNK     0      44.700  11.948   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      43.367  11.178   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      43.367   9.638   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      44.700   8.868   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      44.700   7.328   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      42.033   8.868   0.000  0.00  0.00           O+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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   41                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   22   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₇₂O₁₀P

Average Mass

743.9800 Da

Monoisotopic Mass

743.48686 Da

IUPAC Name

3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-(hexadecanoyloxy)propyl octadeca-9,12,15-trienoate

Traditional Name

3-[(2,3-dihydroxypropyl phosphonato)oxy]-2-(hexadecanoyloxy)propyl octadeca-9,12,15-trienoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP([O-])(=O)OCC(O)CO

InChI Identifier

InChI=1/C40H73O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,37-38,41-42H,3-4,6,8-10,12,14-16,19-36H2,1-2H3,(H,45,46)/p-1

InChI Key

LZCSTAJDQULBAS-UHFFFAOYNA-M

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	10.74	ChemAxon
pKa (Strongest Acidic)	1.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	151.65 Å²	ChemAxon
Rotatable Bond Count	39	ChemAxon
Refractivity	206.74 m³·mol⁻¹	ChemAxon
Polarizability	88.03 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 1-18:3-2-16:0-phosphatidylglycerol (NP0339669)

MOL for NP0339669 (1-18:3-2-16:0-phosphatidylglycerol)

3D MOL for NP0339669 (1-18:3-2-16:0-phosphatidylglycerol)

3D SDF for NP0339669 (1-18:3-2-16:0-phosphatidylglycerol)

3D-SDF for NP0339669 (1-18:3-2-16:0-phosphatidylglycerol)

PDB for NP0339669 (1-18:3-2-16:0-phosphatidylglycerol)

3D PDB for NP0339669 (1-18:3-2-16:0-phosphatidylglycerol)

SMILES for NP0339669 (1-18:3-2-16:0-phosphatidylglycerol)

INCHI for NP0339669 (1-18:3-2-16:0-phosphatidylglycerol)

Structure for NP0339669 (1-18:3-2-16:0-phosphatidylglycerol)

3D Structure for NP0339669 (1-18:3-2-16:0-phosphatidylglycerol)