NP-MRD: Showing NP-Card for Propylene glycol mono- and diesters of fats and fatty acids (NP0338389)

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Record Information

Version

2.0

Created at

2024-09-11 15:12:40 UTC

Updated at

2024-09-11 15:12:40 UTC

NP-MRD ID

NP0338389

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Propylene glycol mono- and diesters of fats and fatty acids

Description

Propylene glycol mono- and diesters of fats and fatty acids belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review very few articles have been published on Propylene glycol mono- and diesters of fats and fatty acids.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262317442D          

 36 35  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    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  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
 30  3  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
 35 29  1  0  0  0  0
 35 31  1  0  0  0  0
 36 30  1  0  0  0  0
 36 32  1  0  0  0  0
M  END


  Mrv2104 05262317442D          

 36 35  0  0  0  0            999 V2000
    7.9480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8111    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0966    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3822    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6677    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9532    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2387    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5243    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9493    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8098    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6638    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0953    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3809    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0927    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6664    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9519    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5217    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2374    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2362    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0940    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3796    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5230    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9506    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8085    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6651    5.0013    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  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
 30  3  1  0  0  0  0
 30 29  1  0  0  0  0
 31 27  1  0  0  0  0
 32 28  1  0  0  0  0
 33 31  2  0  0  0  0
 34 32  2  0  0  0  0
 35 29  1  0  0  0  0
 35 31  1  0  0  0  0
 36 30  1  0  0  0  0
 36 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338389

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1/C32H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(34)36-30(3)29-35-31(33)27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3

> <INCHI_KEY>
CCXUFFTYEJRDBY-UHFFFAOYNA-N

> <FORMULA>
C32H62O4

> <MOLECULAR_WEIGHT>
510.844

> <EXACT_MASS>
510.464810476

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.22533123011215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(tetradecanoyloxy)propan-2-yl pentadecanoate

> <JCHEM_LOGP>
11.716297753666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.741181656119988

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
152.3522

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-(tetradecanoyloxy)propan-2-yl pentadecanoate

> <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      14.836  10.106   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      57.514  10.106   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      36.175  11.646   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      56.180   9.336   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.504  10.106   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      54.847  10.106   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.837   9.336   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      53.513   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.171  10.106   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      52.179  10.106   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.505   9.336   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      50.846   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.838  10.106   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      49.512  10.106   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.172   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      48.178   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.506  10.106   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      46.845  10.106   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.839   9.336   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      45.511   9.336   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.173  10.106   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.177  10.106   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.507   9.336   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.844   9.336   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.841  10.106   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.510  10.106   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      32.174   9.336   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      37.509   9.336   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      36.175  10.106   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      40.176   9.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      33.508  10.106   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      40.176   7.796   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      33.508  11.646   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      38.843  10.106   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      34.842   9.336   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3   30                                                            
CONECT    4    1    6                                                       
CONECT    5    2    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   31                                                       
CONECT   28   26   32                                                       
CONECT   29   30   35                                                       
CONECT   30    3   29   36                                                  
CONECT   31   27   33   35                                                  
CONECT   32   28   34   36                                                  
CONECT   33   31                                                            
CONECT   34   32                                                            
CONECT   35   29   31                                                       
CONECT   36   30   32                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₆₂O₄

Average Mass

510.8440 Da

Monoisotopic Mass

510.46481 Da

IUPAC Name

1-(tetradecanoyloxy)propan-2-yl pentadecanoate

Traditional Name

1-(tetradecanoyloxy)propan-2-yl pentadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)OC(C)COC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1/C32H62O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-32(34)36-30(3)29-35-31(33)27-25-23-21-19-17-15-13-11-9-7-5-2/h30H,4-29H2,1-3H3

InChI Key

CCXUFFTYEJRDBY-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
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

Not Available

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	11.72	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	152.35 m³·mol⁻¹	ChemAxon
Polarizability	68.23 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Propylene glycol mono- and diesters of fats and fatty acids (NP0338389)

MOL for NP0338389 (Propylene glycol mono- and diesters of fats and fatty acids)

3D MOL for NP0338389 (Propylene glycol mono- and diesters of fats and fatty acids)

3D SDF for NP0338389 (Propylene glycol mono- and diesters of fats and fatty acids)

3D-SDF for NP0338389 (Propylene glycol mono- and diesters of fats and fatty acids)

PDB for NP0338389 (Propylene glycol mono- and diesters of fats and fatty acids)

3D PDB for NP0338389 (Propylene glycol mono- and diesters of fats and fatty acids)

SMILES for NP0338389 (Propylene glycol mono- and diesters of fats and fatty acids)

INCHI for NP0338389 (Propylene glycol mono- and diesters of fats and fatty acids)

Structure for NP0338389 (Propylene glycol mono- and diesters of fats and fatty acids)

3D Structure for NP0338389 (Propylene glycol mono- and diesters of fats and fatty acids)