Np mrd loader

Showing NP-Card for DG(21:0/21:0/0:0) (NP0340096)

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Record Information
Version2.0
Created at2024-09-12 01:30:20 UTC
Updated at2024-09-12 01:30:20 UTC
NP-MRD IDNP0340096
Secondary Accession NumbersNone
Natural Product Identification
Common NameDG(21:0/21:0/0:0)
DescriptionDG(21:0/21:0/0:0) 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, DG(21:0/21:0/0:0) Is considered to be a diradylglycerol lipid molecule. DG(21:0/21:0/0:0) Is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, DG(21:0/21:0/0:0) Is found, on average, in the highest concentration within milk (cow). This could make DG(21:0/21:0/0:0) A potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0340096 (DG(21:0/21:0/0:0))


  Mrv1652308101901042D          

 51 50  0  0  1  0            999 V2000
  -15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1098    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3953    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6808    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9663    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2519    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4691    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5374    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8229    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0401    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3257    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3940    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6112    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6795    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8967    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9650    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7533    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6099    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8954    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1810    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0376    8.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    7.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  1  1  0  0  0  0
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  5  3  1  0  0  0  0
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 47 44  2  0  0  0  0
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 49 42  1  0  0  0  0
 49 44  1  0  0  0  0
 43 50  1  1  0  0  0
 50 45  1  0  0  0  0
 43 51  1  1  0  0  0
M  END
Download

3D MOL for NP0340096 (DG(21:0/21:0/0:0))

Download
3D SDF for NP0340096 (DG(21:0/21:0/0:0))

  Mrv1652308101901042D          

 51 50  0  0  1  0            999 V2000
  -15.0414    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1098    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3270    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3953    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6808    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8980    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9663    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2519    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4691    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5374    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7546    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8229    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0401    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3257    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3940    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6112    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6795    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8967    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9650    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1823    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2506    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8216    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0388    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1072    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6782    8.2717    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
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 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
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 49 42  1  0  0  0  0
 49 44  1  0  0  0  0
 43 50  1  1  0  0  0
 50 45  1  0  0  0  0
 43 51  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0340096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C45H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,46H,3-42H2,1-2H3/t43-/m0/s1

> <INCHI_KEY>
PALXRFBPSNIFEK-QLKFWGTOSA-N

> <FORMULA>
C45H88O5

> <MOLECULAR_WEIGHT>
709.194

> <EXACT_MASS>
708.663175934

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
98.05022513634438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl henicosanoate

> <ALOGPS_LOGP>
10.72

> <JCHEM_LOGP>
16.448780432

> <ALOGPS_LOGS>
-7.72

> <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>
72.83

> <JCHEM_REFRACTIVITY>
213.70890000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
44

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl henicosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0340096 (DG(21:0/21:0/0:0))
Download
PDB for NP0340096 (DG(21:0/21:0/0:0))
HEADER    PROTEIN                                 10-AUG-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-AUG-19         0                                  
HETATM    1  C   UNK     0     -28.077  14.671   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.938  15.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -26.744  15.441   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      30.605  14.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -25.410  14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.271  15.441   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -24.076  15.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.937  14.671   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.743  14.671   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.604  15.441   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -21.409  15.441   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      25.270  14.671   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -20.075  14.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.936  15.441   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.742  15.441   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.603  14.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.408  14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.269  15.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.074  15.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.935  14.671   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.741  14.671   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.601  15.441   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.407  15.441   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.268  14.671   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.073  14.671   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.934  15.441   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.739  15.441   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.600  14.671   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.406  14.671   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.267  15.441   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.072  15.441   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.933  14.671   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.738  14.671   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.599  15.441   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.405  15.441   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.266  14.671   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.071  14.671   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.932  15.441   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.737  15.441   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.598  14.671   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.597  16.981   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.264  14.671   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.597  15.441   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.404  14.671   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.265  15.441   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.931  17.751   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -1.404  13.131   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.265  16.981   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.070  15.441   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.931  14.671   0.000  0.00  0.00           O+0
HETATM   51  H   UNK     0       1.264  16.211   0.000  0.00  0.00           H+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   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   35                                                       
CONECT   34   32   36                                                       
CONECT   35   33   37                                                       
CONECT   36   34   38                                                       
CONECT   37   35   39                                                       
CONECT   38   36   40                                                       
CONECT   39   37   44                                                       
CONECT   40   38   45                                                       
CONECT   41   43   46                                                       
CONECT   42   43   49                                                       
CONECT   43   41   42   50   51                                             
CONECT   44   39   47   49                                                  
CONECT   45   40   48   50                                                  
CONECT   46   41                                                            
CONECT   47   44                                                            
CONECT   48   45                                                            
CONECT   49   42   44                                                       
CONECT   50   43   45                                                       
CONECT   51   43                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  100    0
END

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3D PDB for NP0340096 (DG(21:0/21:0/0:0))
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SMILES for NP0340096 (DG(21:0/21:0/0:0))
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
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INCHI for NP0340096 (DG(21:0/21:0/0:0))
InChI=1S/C45H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,46H,3-42H2,1-2H3/t43-/m0/s1
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View in JSmol
Synonyms
ValueSource
1-heneicosyloyl-2-heneicosyloyl-sn-glycerol SMPDB, HMDB
DG(42:0) SMPDB, HMDB
Dag(21:0/21:0/0:0) SMPDB, HMDB
Dag(42:0) SMPDB, HMDB
Diacylglycerol(21:0/21:0/0:0) SMPDB, HMDB
Diacylglycerol(42:0) SMPDB, HMDB
Diacylglycerol SMPDB, HMDB
DiglycerideSMPDB, HMDB
DG(21:0/21:0/0:0)SMPDB
1,2-diheneicosyloyl-rac-glycerolLipid Annotator, HMDB
DAG(21:0/21:0)Lipid Annotator, HMDB
DAG(42:0)Lipid Annotator
DG(42:0)Lipid Annotator
Diacylglycerol(21:0/21:0)Lipid Annotator, HMDB
DG(21:0/21:0)Lipid Annotator, HMDB
DiacylglycerolLipid Annotator
Diacylglycerol(42:0)Lipid Annotator
Chemical FormulaC45H88O5
Average Mass709.1940 Da
Monoisotopic Mass708.66318 Da
IUPAC Name(2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl henicosanoate
Traditional Name(2S)-1-(henicosanoyloxy)-3-hydroxypropan-2-yl henicosanoate
CAS Registry NumberNot Available
SMILES
[H][C@](CO)(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C45H88O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43,46H,3-42H2,1-2H3/t43-/m0/s1
InChI KeyPALXRFBPSNIFEK-QLKFWGTOSA-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 1,2-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 2.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassDiradylglycerols  
Direct Parent1,2-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 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
logP10.72ALOGPS
logP16.45ChemAxon
logS-7.7ALOGPS
pKa (Strongest Acidic)14.58ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area72.83 ŲChemAxon
Rotatable Bond Count44ChemAxon
Refractivity213.71 m³·mol⁻¹ChemAxon
Polarizability98.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0094367  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB066323  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9543908  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available