NP-MRD: Showing NP-Card for Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate (NP0336328)

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Record Information

Version

2.0

Created at

2024-09-11 05:44:14 UTC

Updated at

2024-09-11 05:44:14 UTC

NP-MRD ID

NP0336328

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308162D          

 65 64  0  0  0  0            999 V2000
   11.2480   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2558   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3966    5.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5413   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3966    5.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.8269   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6822    4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3914   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1124   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6822    3.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.9677    3.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.6835   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9677    2.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5349   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9690   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2532    2.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6822   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2506   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1098   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9677   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9651   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1098   -2.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2532   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6796   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3953   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5387   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.8243   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1098   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.3953   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5374   -6.0177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9664   -5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
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 15 12  1  0  0  0  0
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 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 24  1  0  0  0  0
 28 25  1  0  0  0  0
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 30 26  1  0  0  0  0
 31 27  2  0  0  0  0
 32 29  1  0  0  0  0
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 34 32  1  0  0  0  0
 35 31  1  0  0  0  0
 36 33  1  0  0  0  0
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 38 35  1  0  0  0  0
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 64 55  1  0  0  0  0
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 65 59  1  0  0  0  0
M  END


  Mrv2104 05262308162D          

 65 64  0  0  0  0            999 V2000
   11.2480   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.2558   -6.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3966    5.9448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1098   -1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1098   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10  7  1  0  0  0  0
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 65 56  1  0  0  0  0
 65 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C59H112O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h27,31,56H,4-26,28-30,32-55H2,1-3H3/b31-27+

> <INCHI_KEY>
OCYFAHIHWCVZKS-TVKQRKNINA-N

> <FORMULA>
C59H112O6

> <MOLECULAR_WEIGHT>
917.539

> <EXACT_MASS>
916.845891326

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
125.045033291405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(9E)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl icosanoate

> <JCHEM_LOGP>
22.118775347666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366683

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
279.2149

> <JCHEM_ROTATABLE_BOND_COUNT>
57

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-[(9E)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl icosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      20.996 -11.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      77.011 -11.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      62.340  11.097   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.330 -12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      75.677 -12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      62.340   9.557   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.664 -11.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      74.344 -11.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      61.007   8.787   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.997 -12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      73.010 -12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      61.007   7.247   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      26.331 -11.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      71.676 -11.233   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      59.673   6.477   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.665 -12.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      70.343 -12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      59.673   4.937   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.998 -11.233   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      69.009 -11.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      58.339   4.167   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.332 -12.003   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      67.675 -12.003   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      58.339   2.627   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.666 -11.233   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      66.341 -11.233   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      57.006   1.857   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.999 -12.003   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.333 -11.233   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      65.008 -12.003   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      57.006   0.317   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      35.667 -12.003   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      63.674 -11.233   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.001 -11.233   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      55.672  -0.453   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      62.340 -12.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      38.334 -12.003   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      55.672  -1.993   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      61.007 -11.233   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.668 -11.233   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      54.338  -2.763   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      59.673 -12.003   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      41.002 -12.003   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      54.338  -4.303   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      58.339 -11.233   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      42.335 -11.233   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      53.005  -5.073   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      57.006 -12.003   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      43.669 -12.003   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      53.005  -6.613   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      55.672 -11.233   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      45.003 -11.233   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      51.671  -7.383   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      51.671 -12.003   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      49.004 -12.003   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      50.337 -11.233   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      54.338 -12.003   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      46.336 -12.003   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      51.671  -8.923   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      54.338 -13.543   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      46.336 -13.543   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      53.005  -9.693   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      53.005 -11.233   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      47.670 -11.233   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      50.337  -9.693   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   12                                                       
CONECT   10    7   13                                                       
CONECT   11    8   14                                                       
CONECT   12    9   15                                                       
CONECT   13   10   16                                                       
CONECT   14   11   17                                                       
CONECT   15   12   18                                                       
CONECT   16   13   19                                                       
CONECT   17   14   20                                                       
CONECT   18   15   21                                                       
CONECT   19   16   22                                                       
CONECT   20   17   23                                                       
CONECT   21   18   24                                                       
CONECT   22   19   25                                                       
CONECT   23   20   26                                                       
CONECT   24   21   27                                                       
CONECT   25   22   28                                                       
CONECT   26   23   30                                                       
CONECT   27   24   31                                                       
CONECT   28   25   29                                                       
CONECT   29   28   32                                                       
CONECT   30   26   33                                                       
CONECT   31   27   35                                                       
CONECT   32   29   34                                                       
CONECT   33   30   36                                                       
CONECT   34   32   37                                                       
CONECT   35   31   38                                                       
CONECT   36   33   39                                                       
CONECT   37   34   40                                                       
CONECT   38   35   41                                                       
CONECT   39   36   42                                                       
CONECT   40   37   43                                                       
CONECT   41   38   44                                                       
CONECT   42   39   45                                                       
CONECT   43   40   46                                                       
CONECT   44   41   47                                                       
CONECT   45   42   48                                                       
CONECT   46   43   49                                                       
CONECT   47   44   50                                                       
CONECT   48   45   51                                                       
CONECT   49   46   52                                                       
CONECT   50   47   53                                                       
CONECT   51   48   57                                                       
CONECT   52   49   58                                                       
CONECT   53   50   59                                                       
CONECT   54   56   63                                                       
CONECT   55   56   64                                                       
CONECT   56   54   55   65                                                  
CONECT   57   51   60   63                                                  
CONECT   58   52   61   64                                                  
CONECT   59   53   62   65                                                  
CONECT   60   57                                                            
CONECT   61   58                                                            
CONECT   62   59                                                            
CONECT   63   54   57                                                       
CONECT   64   55   58                                                       
CONECT   65   56   59                                                       
MASTER        0    0    0    0    0    0    0    0   65    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₉H₁₁₂O₆

Average Mass

917.5390 Da

Monoisotopic Mass

916.84589 Da

IUPAC Name

2-[(9E)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl icosanoate

Traditional Name

2-[(9E)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl icosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC

InChI Identifier

InChI=1/C59H112O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h27,31,56H,4-26,28-30,32-55H2,1-3H3/b31-27+

InChI Key

OCYFAHIHWCVZKS-TVKQRKNINA-N

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	22.12	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	57	ChemAxon
Refractivity	279.21 m³·mol⁻¹	ChemAxon
Polarizability	125.05 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

Not Available

References

General References

Not Available

Showing NP-Card for Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate (NP0336328)

MOL for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)

3D MOL for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)

3D SDF for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)

3D-SDF for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)

PDB for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)

3D PDB for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)

SMILES for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)

INCHI for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)

Structure for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)

3D Structure for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)