NP-MRD: Showing NP-Card for Polysorbate 20 (NP0338512)

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Record Information

Version

2.0

Created at

2024-09-11 15:49:51 UTC

Updated at

2024-09-11 15:49:51 UTC

NP-MRD ID

NP0338512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polysorbate 20

Description

Polysorbate 20 was first documented in 2024 (PMID: 39293577). Based on a literature review very few articles have been published on Polysorbate 20 (PMID: 39009347).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262318222D          

 36 36  0  0  0  0            999 V2000
    5.3963   -0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -0.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    1.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9687   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6831   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1121   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5410   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 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 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END


  Mrv2104 05262318222D          

 36 36  0  0  0  0            999 V2000
    5.3963   -0.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9674   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7484   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1095   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421   -0.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069    1.2809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123    1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1328    1.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -1.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1108   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8253   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2542   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9687   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6831   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1121   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8266   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5410   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8 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 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO

> <INCHI_IDENTIFIER>
InChI=1/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3

> <INCHI_KEY>
HMFKFHLTUCJZJO-UHFFFAOYNA-N

> <FORMULA>
C26H50O10

> <MOLECULAR_WEIGHT>
522.676

> <EXACT_MASS>
522.34039781

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
60.48751780727554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate

> <JCHEM_LOGP>
2.3865619326666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.12023375779725

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.643112502888536

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7462062693263514

> <JCHEM_POLAR_SURFACE_AREA>
133.14000000000001

> <JCHEM_REFRACTIVITY>
134.25490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
peg-80 sorbitan laurate

> <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  O   UNK     0      10.073  -1.225   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.073  -2.765   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.740  -3.535   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       7.406  -2.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.072  -3.535   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.738  -2.765   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.405  -3.535   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.071  -2.765   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.737  -3.535   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.596  -2.765   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.930  -3.535   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.264  -2.765   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.071  -1.225   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.825  -0.320   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.301   1.145   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.841   1.145   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.746   2.391   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.278   2.230   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.183   3.476   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.715   3.315   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.317  -0.320   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.782  -0.795   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.102  -2.302   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.566  -2.778   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.711  -1.747   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      11.407  -3.535   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.741  -2.765   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.074  -3.535   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      15.408  -2.765   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.742  -3.535   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.075  -2.765   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.409  -3.535   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.743  -2.765   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.076  -3.535   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      23.410  -2.765   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.744  -3.535   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   16   13   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26    2   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

View in JSmol

Synonyms

Value	Source
Polysorbic acid 20	Generator

Chemical Formula

C₂₆H₅₀O₁₀

Average Mass

522.6760 Da

Monoisotopic Mass

522.34040 Da

IUPAC Name

2-{2-[3,4-bis(2-hydroxyethoxy)oxolan-2-yl]-2-(2-hydroxyethoxy)ethoxy}ethyl dodecanoate

Traditional Name

peg-80 sorbitan laurate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO

InChI Identifier

InChI=1/C26H50O10/c1-2-3-4-5-6-7-8-9-10-11-24(30)34-19-18-31-20-22(32-15-12-27)26-25(35-17-14-29)23(21-36-26)33-16-13-28/h22-23,25-29H,2-21H2,1H3

InChI Key

HMFKFHLTUCJZJO-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	2.39	ChemAxon
pKa (Strongest Acidic)	14.64	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	133.14 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	134.25 m³·mol⁻¹	ChemAxon
Polarizability	60.49 Å³	ChemAxon
Number of Rings	1	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

Polysorbate 20

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zulbeari N, Mustafova SS, Simonsen AC, Lund FW, Holm R: The Langmuir-Blodgett trough (Langmuir film balance) can be used to understand the stabilizer concentrations in aqueous nano- and microsuspensions. Int J Pharm. 2024 Sep 16;665:124726. doi: 10.1016/j.ijpharm.2024.124726. [PubMed:39293577 ]
Roy I, Wuchner K, Stahl P, Tran T, Yaragudi N: A comparison of Polysorbates and Alternative Surfactants for Interfacial Stress Protection and Mitigation of Fatty Acid Particle Formation in the Presence of an Esterase. J Pharm Sci. 2024 Sep;113(9):2688-2698. doi: 10.1016/j.xphs.2024.07.010. Epub 2024 Jul 14. [PubMed:39009347 ]

Showing NP-Card for Polysorbate 20 (NP0338512)

MOL for NP0338512 (Polysorbate 20)

3D MOL for NP0338512 (Polysorbate 20)

3D SDF for NP0338512 (Polysorbate 20)

3D-SDF for NP0338512 (Polysorbate 20)

PDB for NP0338512 (Polysorbate 20)

3D PDB for NP0338512 (Polysorbate 20)

SMILES for NP0338512 (Polysorbate 20)

INCHI for NP0338512 (Polysorbate 20)

Structure for NP0338512 (Polysorbate 20)

3D Structure for NP0338512 (Polysorbate 20)