NP-MRD: Showing NP-Card for Polyglycerol esters of fatty acids (NP0333912)

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Record Information

Version

2.0

Created at

2024-09-09 21:14:06 UTC

Updated at

2024-09-09 21:14:06 UTC

NP-MRD ID

NP0333912

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyglycerol esters of fatty acids

Description

It is used as a food additive.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05242323462D          

 30 29  0  0  0  0            999 V2000
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 20 23  1  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 30  1  0  0  0  0
M  END


  Mrv2104 05242323462D          

 30 29  0  0  0  0            999 V2000
   10.0105   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8684   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5829   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0118   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7263   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4408   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1552   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8697   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5842   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2987   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0131   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7276   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4421   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8723   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4434   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0144   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5855   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -5.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1578   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2999   -4.4783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1565   -6.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8710   -5.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 22  1  0  0  0  0
 19 29  1  0  0  0  0
 20 23  1  0  0  0  0
 20 29  1  0  0  0  0
 21 23  1  0  0  0  0
 21 30  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h22-23,25-27H,2-21H2,1H3

> <INCHI_KEY>
DUUKZBGYNMHUHO-UHFFFAOYNA-N

> <FORMULA>
C24H48O6

> <MOLECULAR_WEIGHT>
432.642

> <EXACT_MASS>
432.345089266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
54.361781833201334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,3-dihydroxypropoxy)-2-hydroxypropyl octadecanoate

> <JCHEM_LOGP>
5.293866759333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.944574825480176

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.347483541707556

> <JCHEM_PKA_STRONGEST_BASIC>
-2.968193769847245

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
120.31549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
diglycerin monostearate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-MAY-23         0                                  
HETATM    1  C   UNK     0      18.686  -9.899   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.020 -10.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      21.354  -9.899   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.687 -10.669   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.021  -9.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.355 -10.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.688  -9.899   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.022 -10.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.356  -9.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.689 -10.669   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      32.023  -9.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      33.357 -10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.690  -9.899   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.024 -10.669   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.358  -9.899   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.692 -10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.025  -9.899   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      52.028 -10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      49.361 -10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      46.694 -10.669   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.026 -10.669   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.695  -9.899   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      45.360  -9.899   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.359 -10.669   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      53.362  -9.899   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      50.695  -8.359   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      45.360  -8.359   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      41.359 -12.209   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      48.027  -9.899   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      42.693  -9.899   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   24                                                       
CONECT   18   22   25                                                       
CONECT   19   22   29                                                       
CONECT   20   23   29                                                       
CONECT   21   23   30                                                       
CONECT   22   18   19   26                                                  
CONECT   23   20   21   27                                                  
CONECT   24   17   28   30                                                  
CONECT   25   18                                                            
CONECT   26   22                                                            
CONECT   27   23                                                            
CONECT   28   24                                                            
CONECT   29   19   20                                                       
CONECT   30   21   24                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₈O₆

Average Mass

432.6420 Da

Monoisotopic Mass

432.34509 Da

IUPAC Name

3-(2,3-dihydroxypropoxy)-2-hydroxypropyl octadecanoate

Traditional Name

diglycerin monostearate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)CO

InChI Identifier

InChI=1/C24H48O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-21-23(27)20-29-19-22(26)18-25/h22-23,25-27H,2-21H2,1H3

InChI Key

DUUKZBGYNMHUHO-UHFFFAOYNA-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	5.29	ChemAxon
pKa (Strongest Acidic)	13.35	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	120.32 m³·mol⁻¹	ChemAxon
Polarizability	54.36 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

Stanimirova RD, Danov KD, Georgiev MT, Petkov JT: Colloid, interface, and foam properties of water-soluble polyglycerol esters solutions. J Colloid Interface Sci. 2024 Jul 29;677(Pt A):250-263. doi: 10.1016/j.jcis.2024.07.219. [PubMed:39094486 ]
Abdelhamid M, Corzo C, Ocampo AB, Maisriemler M, Slama E, Alva C, Lochmann D, Reyer S, Freichel T, Salar-Behzadi S, Spoerk M: Mechanically promoted lipid-based filaments via composition tuning for extrusion-based 3D-printing. Int J Pharm. 2023 Aug 25;643:123279. doi: 10.1016/j.ijpharm.2023.123279. Epub 2023 Jul 29. [PubMed:37524255 ]
Yun YB, Cho KH, Kim YK: Inhibition of Tolaasin Cytotoxicity Causing Brown Blotch Disease in Cultivated Mushrooms Using Tolaasin Inhibitory Factors. Toxins (Basel). 2023 Jan 12;15(1):66. doi: 10.3390/toxins15010066. [PubMed:36668885 ]
Younes M, Aquilina G, Castle L, Engel KH, Fowler P, Frutos Fernandez MJ, Gundert-Remy U, Gurtler R, Husoy T, Manco M, Mennes W, Moldeus P, Passamonti S, Shah R, Waalkens-Berendsen I, Wolfle D, Wright M, Cheyns K, Mirat M, Rincon AM, Furst P: Follow-up of the re-evaluation of polyglycerol esters of fatty acids (E 475) as a food additive. EFSA J. 2022 May 16;20(5):e07308. doi: 10.2903/j.efsa.2022.7308. eCollection 2022 May. [PubMed:35600272 ]

Showing NP-Card for Polyglycerol esters of fatty acids (NP0333912)

MOL for NP0333912 (Polyglycerol esters of fatty acids)

3D MOL for NP0333912 (Polyglycerol esters of fatty acids)

3D SDF for NP0333912 (Polyglycerol esters of fatty acids)

3D-SDF for NP0333912 (Polyglycerol esters of fatty acids)

PDB for NP0333912 (Polyglycerol esters of fatty acids)

3D PDB for NP0333912 (Polyglycerol esters of fatty acids)

SMILES for NP0333912 (Polyglycerol esters of fatty acids)

INCHI for NP0333912 (Polyglycerol esters of fatty acids)

Structure for NP0333912 (Polyglycerol esters of fatty acids)

3D Structure for NP0333912 (Polyglycerol esters of fatty acids)