NP-MRD: Showing NP-Card for 1,2-dipalmitoyl-rac-glycerol (NP0157523)

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Record Information

Version

2.0

Created at

2022-09-02 14:55:48 UTC

Updated at

2022-09-02 14:55:48 UTC

NP-MRD ID

NP0157523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-dipalmitoyl-rac-glycerol

Description

1,2-Dipalmitoylglycerol, also known as 1,2-dihexadecanoylglycerol or DG(16:0/16:0/0:0), Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2. Thus, 1,2-dipalmitoylglycerol is considered to be a diradylglycerol lipid molecule. 1,2-dipalmitoyl-rac-glycerol is found in Sciadopitys verticillata. 1,2-Dipalmitoylglycerol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306251823492D          

 40 39  0  0  0  0            999 V2000
  -11.7414   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2650   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
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  8  6  1  0  0  0  0
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 37 34  2  0  0  0  0
 38 35  2  0  0  0  0
 39 32  1  0  0  0  0
 39 34  1  0  0  0  0
 40 33  1  0  0  0  0
 40 35  1  0  0  0  0
M  END

     RDKit          3D

108107  0  0  0  0  0  0  0  0999 V2000
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 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 40108  1  0
M  END


  Mrv1652306251823492D          

 40 39  0  0  0  0            999 V2000
  -11.7414   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2650   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5506   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8361   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5980   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1216   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4072   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1691   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4546   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7401   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2637   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0257   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5493   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3112   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5967   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4059   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1678   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6914   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4533   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9769   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2624   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1190   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 29  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 34  2  0  0  0  0
 38 35  2  0  0  0  0
 39 32  1  0  0  0  0
 39 34  1  0  0  0  0
 40 33  1  0  0  0  0
 40 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3

> <INCHI_KEY>
JEJLGIQLPYYGEE-UHFFFAOYSA-N

> <FORMULA>
C35H68O5

> <MOLECULAR_WEIGHT>
568.9114

> <EXACT_MASS>
568.506675286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
75.74640218335419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(hexadecanoyloxy)-3-hydroxypropan-2-yl hexadecanoate

> <ALOGPS_LOGP>
9.91

> <JCHEM_LOGP>
12.003093782

> <ALOGPS_LOGS>
-7.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784010572557

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983477273775563

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
167.69889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-dipalmitoyl-rac-glycerol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-18         0                                  
HETATM    1  C   UNK     0     -21.917 -12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.761 -11.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -20.584 -11.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.428 -12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -19.250 -12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.094 -11.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -17.916 -11.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.760 -12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -16.583 -12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.427 -11.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -15.249 -11.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.093 -12.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -13.915 -12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.759 -11.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -12.582 -11.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.426 -12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -11.248 -12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.092 -11.233   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.914 -11.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.758 -12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.581 -12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.425 -11.233   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.247 -11.233   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.091 -12.003   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.913 -12.003   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.757 -11.233   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.580 -11.233   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.424 -12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.246 -12.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.090 -11.233   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.089 -13.543   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.755 -11.233   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.089 -12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.912 -11.233   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.756 -12.003   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.423 -14.313   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -1.912  -9.693   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       4.756 -13.543   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.578 -12.003   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       3.423 -11.233   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   34                                                       
CONECT   30   28   35                                                       
CONECT   31   33   36                                                       
CONECT   32   33   39                                                       
CONECT   33   31   32   40                                                  
CONECT   34   29   37   39                                                  
CONECT   35   30   38   40                                                  
CONECT   36   31                                                            
CONECT   37   34                                                            
CONECT   38   35                                                            
CONECT   39   32   34                                                       
CONECT   40   33   35                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   78    0
END

View in JSmol

Synonyms

Value	Source
1,2-Dihexadecanoylglycerol	ChEBI
DG(16:0/16:0/0:0)	ChEBI
Glyceryl 1,2-dihexadecanoate	ChEBI
Glyceryl 1,2-dipalmitate	ChEBI
Glyceryl 1,2-dihexadecanoic acid	Generator
Glyceryl 1,2-dipalmitic acid	Generator

Chemical Formula

C₃₅H₆₈O₅

Average Mass

568.9114 Da

Monoisotopic Mass

568.50668 Da

IUPAC Name

1-(hexadecanoyloxy)-3-hydroxypropan-2-yl hexadecanoate

Traditional Name

1,2-dipalmitoyl-rac-glycerol

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3

InChI Key

JEJLGIQLPYYGEE-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sciadopitys verticillata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,2-diacylglycerols

Alternative Parents

Substituents

1,2-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1,2-diglyceride (CHEBI:78090 )
Diacylglycerols (LMGL02010001 )
a 1,2-diacylglycerol (CPD66-34 )

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	9.91	ALOGPS
logP	12	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	167.7 m³·mol⁻¹	ChemAxon
Polarizability	75.75 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

99931

PDB ID

Not Available

ChEBI ID

78090

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,2-dipalmitoyl-rac-glycerol (NP0157523)

MOL for NP0157523 (1,2-dipalmitoyl-rac-glycerol)

3D MOL for NP0157523 (1,2-dipalmitoyl-rac-glycerol)

3D SDF for NP0157523 (1,2-dipalmitoyl-rac-glycerol)

3D-SDF for NP0157523 (1,2-dipalmitoyl-rac-glycerol)

PDB for NP0157523 (1,2-dipalmitoyl-rac-glycerol)

3D PDB for NP0157523 (1,2-dipalmitoyl-rac-glycerol)

SMILES for NP0157523 (1,2-dipalmitoyl-rac-glycerol)

INCHI for NP0157523 (1,2-dipalmitoyl-rac-glycerol)

Structure for NP0157523 (1,2-dipalmitoyl-rac-glycerol)

3D Structure for NP0157523 (1,2-dipalmitoyl-rac-glycerol)