Np mrd loader

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

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Record Information
Version2.0
Created at2024-09-11 05:44:14 UTC
Updated at2024-09-11 05:44:14 UTC
NP-MRD IDNP0336328
Secondary Accession NumbersNone
Natural Product Identification
Common NameGlycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate
DescriptionGlycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. Based on a literature review very few articles have been published on Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate.
Structure
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MOLSDFPDBSMILESInChI

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


  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
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   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
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   14.1059   -6.0177    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
   14.8204   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 65 59  1  0  0  0  0
M  END
Download

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

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

  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
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   32.6822    4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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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

$$$$

Download
3D-SDF for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)
Download
PDB for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
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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

Download
3D PDB for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)
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SMILES for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C\CCCCCCCC
Download
INCHI for NP0336328 (Glycerol 1-eicosanoate 2-(9Z-octadecenoate) 3-octadecanoate)
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+
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View in JSmol
Synonyms
ValueSource
Glycerol 1-eicosanoic acid 2-(9Z-octadecenoic acid) 3-octadecanoic acidGenerator
Chemical FormulaC59H112O6
Average Mass917.5390 Da
Monoisotopic Mass916.84589 Da
IUPAC Name2-[(9E)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl icosanoate
Traditional Name2-[(9E)-octadec-9-enoyloxy]-3-(octadecanoyloxy)propyl icosanoate
CAS Registry NumberNot 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 KeyOCYFAHIHWCVZKS-TVKQRKNINA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassGlycerolipids  
Sub ClassTriradylcglycerols  
Direct ParentTriacylglycerols  
Alternative Parents
Substituents
  • Triacyl-sn-glycerol
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
logP22.12ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area78.9 ŲChemAxon
Rotatable Bond Count57ChemAxon
Refractivity279.21 m³·mol⁻¹ChemAxon
Polarizability125.05 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available