NP-MRD: Showing NP-Card for Glycerol trinonadecanoate (NP0336016)

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Record Information

Version

2.0

Created at

2024-09-11 04:20:30 UTC

Updated at

2024-09-11 04:20:31 UTC

NP-MRD ID

NP0336016

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Glycerol trinonadecanoate

Description

Glycerol trinonadecanoate, also known as trinonadecanoin, 8CI or trinonadecanoylglycerol, 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. Glycerol trinonadecanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061305432D          

 66 65  0  0  0  0            999 V2000
  -14.3270    8.2717    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
   -6.4678   -4.5158    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
   14.9663    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -4.1033    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
   14.2519    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7533   -3.2783    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
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  -10.7546    7.8592    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
   -4.3244   -1.6283    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
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  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
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 66 57  1  0  0  0  0
 66 60  1  0  0  0  0
M  END


  Mrv0541 05061305432D          

 66 65  0  0  0  0            999 V2000
  -14.3270    8.2717    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
   -6.4678   -4.5158    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
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 66 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336016

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55-57(66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3

> <INCHI_KEY>
IZTDYXKTXNJHMQ-UHFFFAOYSA-N

> <FORMULA>
C60H116O6

> <MOLECULAR_WEIGHT>
933.5594

> <EXACT_MASS>
932.877191444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
129.58669005401964

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis(nonadecanoyloxy)propan-2-yl nonadecanoate

> <ALOGPS_LOGP>
10.67

> <JCHEM_LOGP>
22.925265669333335

> <ALOGPS_LOGS>
-7.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985366662

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
282.6993

> <JCHEM_ROTATABLE_BOND_COUNT>
59

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-bis(nonadecanoyloxy)propan-2-yl nonadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -26.744  15.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.271  15.441   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.073  -8.429   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -25.410  14.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.937  14.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.739  -7.659   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      26.604  15.441   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.739  -6.119   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -22.743  14.671   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.270  14.671   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.406  -5.349   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.409  15.441   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      -9.406  -3.809   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -20.075  14.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.603  14.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.072  -3.039   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.742  15.441   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.269  15.441   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -8.072  -1.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -17.408  14.671   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.935  14.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.738  -0.729   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.074  15.441   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.601  15.441   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.738   0.811   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -14.741  14.671   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.268  14.671   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.405   1.581   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -13.407  15.441   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.934  15.441   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.405   3.121   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -12.073  14.671   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.600  14.671   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.071   3.891   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.739  15.441   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.267  15.441   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.071   5.431   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.406  14.671   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.933  14.671   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.737   6.201   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.072  15.441   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.599  15.441   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.737   7.741   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.738  14.671   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.266  14.671   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.404   8.511   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.405  15.441   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.932  15.441   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.404  10.051   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.071  14.671   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.598  14.671   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.070  10.821   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -0.070  15.441   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.597  15.441   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.264  14.671   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -2.737  15.441   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.265  15.441   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.070  12.361   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.737  16.981   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       5.265  16.981   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -1.404  13.131   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.404  14.671   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       3.931  14.671   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       1.264  13.131   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   29                                                       
CONECT   27   24   30                                                       
CONECT   28   25   31                                                       
CONECT   29   26   32                                                       
CONECT   30   27   33                                                       
CONECT   31   28   34                                                       
CONECT   32   29   35                                                       
CONECT   33   30   36                                                       
CONECT   34   31   37                                                       
CONECT   35   32   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   54                                                       
CONECT   52   49   58                                                       
CONECT   53   50   59                                                       
CONECT   54   51   60                                                       
CONECT   55   57   64                                                       
CONECT   56   57   65                                                       
CONECT   57   55   56   66                                                  
CONECT   58   52   61   64                                                  
CONECT   59   53   62   65                                                  
CONECT   60   54   63   66                                                  
CONECT   61   58                                                            
CONECT   62   59                                                            
CONECT   63   60                                                            
CONECT   64   55   58                                                       
CONECT   65   56   59                                                       
CONECT   66   57   60                                                       
MASTER        0    0    0    0    0    0    0    0   66    0  130    0
END

View in JSmol

Synonyms

Value	Source
Glycerol trinonadecanoic acid	Generator
1,2,3-Propanetriyl trinonadecanoate	HMDB
Trinonadecanoin, 8ci	HMDB
Trinonadecanoylglycerol	HMDB
Trinonadecanoin	MeSH

Chemical Formula

C₆₀H₁₁₆O₆

Average Mass

933.5594 Da

Monoisotopic Mass

932.87719 Da

IUPAC Name

1,3-bis(nonadecanoyloxy)propan-2-yl nonadecanoate

Traditional Name

1,3-bis(nonadecanoyloxy)propan-2-yl nonadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C60H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58(61)64-55-57(66-60(63)54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h57H,4-56H2,1-3H3

InChI Key

IZTDYXKTXNJHMQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

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 Framework

Aliphatic acyclic compounds

External Descriptors

Triacylglycerols (LMGL03010716 )

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	10.67	ALOGPS
logP	22.93	ChemAxon
logS	-7.9	ALOGPS
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	59	ChemAxon
Refractivity	282.7 m³·mol⁻¹	ChemAxon
Polarizability	129.59 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

HMDB0031107

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB003114

KNApSAcK ID

Not Available

Chemspider ID

3859312

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4670742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Glycerol trinonadecanoate (NP0336016)

MOL for NP0336016 (Glycerol trinonadecanoate)

3D MOL for NP0336016 (Glycerol trinonadecanoate)

3D SDF for NP0336016 (Glycerol trinonadecanoate)

3D-SDF for NP0336016 (Glycerol trinonadecanoate)

PDB for NP0336016 (Glycerol trinonadecanoate)

3D PDB for NP0336016 (Glycerol trinonadecanoate)

SMILES for NP0336016 (Glycerol trinonadecanoate)

INCHI for NP0336016 (Glycerol trinonadecanoate)

Structure for NP0336016 (Glycerol trinonadecanoate)

3D Structure for NP0336016 (Glycerol trinonadecanoate)