NP-MRD: Showing NP-Card for Polyoxyethylene 40 monostearate (NP0338524)

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Record Information

Version

2.0

Created at

2024-09-11 15:52:57 UTC

Updated at

2024-09-11 15:52:57 UTC

NP-MRD ID

NP0338524

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polyoxyethylene 40 monostearate

Description

Polyoxyethylene 40 monostearate, also known as ethylene glycol monostearate or nikkol mys, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Polyoxyethylene 40 monostearate was first documented in 2006 (PMID: 16902246). Polyoxyethylene 40 monostearate is an extremely weak basic (essentially neutral) compound (based on its pKa) (PMID: 17374880) (PMID: 20044567) (PMID: 18313684).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061306322D          

 23 22  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  2  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338524

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h21H,2-19H2,1H3

> <INCHI_KEY>
RFVNOJDQRGSOEL-UHFFFAOYSA-N

> <FORMULA>
C20H40O3

> <MOLECULAR_WEIGHT>
328.5298

> <EXACT_MASS>
328.297745146

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.819978298261034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxyethyl octadecanoate

> <ALOGPS_LOGP>
7.86

> <JCHEM_LOGP>
6.601512151666667

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.096552118684944

> <JCHEM_PKA_STRONGEST_BASIC>
-2.756568103287205

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
97.34699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycol stearate

> <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      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.151  11.439   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      43.820  11.439   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      38.485  12.979   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      39.819  10.669   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   20                                                       
CONECT   18   19   21                                                       
CONECT   19   18   23                                                       
CONECT   20   17   22   23                                                  
CONECT   21   18                                                            
CONECT   22   20                                                            
CONECT   23   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   44    0
END

View in JSmol

Synonyms

Value	Source
Macrogol ester	Kegg
Polyoxyl 40 stearate	Kegg
Polyoxyl 50 stearate	Kegg
Myrj 52	Kegg
Polyoxyl 40 stearic acid	Generator
Polyoxyl 50 stearic acid	Generator
Polyoxyethylene 40 monostearic acid	Generator
Polyoxyl 8 stearate	HMDB
Polyoxyl 8 stearic acid	HMDB
17-Hydroxy-3,6,9,12,15-pentaoxaheptadec-1-yl octadecanoate	HMDB
2-Hydroxyethyl octadecanoate	HMDB
2-Hydroxyethyl stearate	HMDB
Akyporox S 100	HMDB
Arosurf 1855E40	HMDB
Cerasynt 660	HMDB
Cerasynt m	HMDB
Cerasynt MN	HMDB
Cithrol 10MS	HMDB
Cithrol PS	HMDB
Clearate g	HMDB
Clindrol seg	HMDB
Cremophor a	HMDB
EM	HMDB
Emanon 3113	HMDB
Emanon 3199	HMDB
Emcol H 35-a	HMDB
Emerest 2350	HMDB
Emerest 2640	HMDB
Empilan 2848	HMDB
Empilan CP-100	HMDB
Empilan CQ-100	HMDB
Emulphor VT-650	HMDB
Emunon 3115	HMDB
Ethofat 60/15	HMDB
Ethofat 60/20	HMDB
Ethofat 60/25	HMDB
Ethoxylated stearic acid	HMDB
Ethylene glycol monostearate	HMDB
Ethylene glycol monostearate se	HMDB
Ethylene glycol stearate	HMDB
Ethylene glycol, monostearate	HMDB
Glycol monostearate	HMDB
Glycol monostearate se	HMDB
Glycol polyethylene monostearate #200	HMDB
Glycol stearate	HMDB
Glycol stearate se	HMDB
Glycol, polyethylene monostearate #200	HMDB
Glycol, polyethylene monostearate #6000	HMDB
Glycols, polyethylene, monostearate	HMDB
Ionet MS-1000	HMDB
Ivorit	HMDB
Kessco X-211	HMDB
Lactine	HMDB
Lamacit ca	HMDB
Lipal 15S	HMDB
Lipal 400-S	HMDB
Lipo egms	HMDB
Lipo-peg 4-S	HMDB
Macrogol stearate 2000	HMDB
Magi 45	HMDB
Monthybase	HMDB
Monthyle	HMDB
MYRJ	HMDB
Myrj 45	HMDB
Myrj 49	HMDB
Myrj 51	HMDB
Myrj 52S	HMDB
Myrj 53	HMDB
Myrj 59	HMDB
Nikkol mys	HMDB
Nikkol mys 4	HMDB
Nikkol mys 40	HMDB
Nikkol mys 45	HMDB
Nikkol mys-25	HMDB
Nissan nonion S 15	HMDB
Nissan nonion S-2	HMDB
Nonex 28	HMDB
Nonex 29	HMDB
Nonex 36	HMDB
Nonex 53	HMDB
Nonex 54	HMDB
Nonex 63	HMDB
Nonion S 15	HMDB
Nonion S 2	HMDB
Nonion S 4	HMDB
Octadecanoic acid, 2-hydroxyethyl ester	HMDB
Parastarin	HMDB
PEG 100MS	HMDB
PEG 600MS	HMDB
Peg stearate	HMDB
PEG-10 stearate	HMDB
PEG-150 stearate	HMDB
PEG-40 stearate	HMDB
PEG-8 stearate	HMDB
Pegosperse S 9	HMDB
Perphinol 45/100	HMDB
PMS No. 1	HMDB
PMS No. 2	HMDB
Poly(oxyethylene) monostearate	HMDB
Poly(oxyethylene) stearate	HMDB
Poly(oxyethylene) stearic acid ester	HMDB
Polyethylene glycol (100) monostearate	HMDB
Polyethylene glycol 8 monostearate	HMDB
Polyethylene glycol monostearate	HMDB
Polyethylene glycol monostearate #1000	HMDB
Polyethylene glycol monostearate #200	HMDB
Polyethylene glycol monostearate #40	HMDB
Polyethylene glycol monostearate #400	HMDB
Polyethylene glycol monostearate #6000	HMDB
Polyethylene glycol stearate	HMDB
Polyethylene oxide monostearate	HMDB
Polyethylene oxide stearate	HMDB
Polyethyleneglycols monostearate	HMDB
Polyethyleneglycols monstearate	HMDB
Polyoxyethylate (9) stearic acid	HMDB
Polyoxyethylene (8) stearate	HMDB
Polyoxyethylene 40 stearate	HMDB
Polyoxyethylene 50 stearate	HMDB
Polyoxyethylene monostearate	HMDB
Polyoxyethylene stearate (mol. wt. 600-2000)	HMDB
Polyoxyethylene(8)stearate	HMDB
Polyoxyethylene-(40)-monostearate	HMDB
Polyoxyethylene-8-monostearate	HMDB
Polyoxyl 40 stearate (JP15/nf)	HMDB
Polystate	HMDB
Polystate b	HMDB
Prodhybas N	HMDB
Prodhybase 4000	HMDB
Prodhybase ethyl	HMDB
Prodhybase p	HMDB
Sedetol	HMDB
Slovasol MKS 16	HMDB
Soromin-SG	HMDB
Stabilisant delta-118	HMDB
Stearic acid, 2-hydroxyethyl ester	HMDB
Stearic acid, monoester with ethylene glycol	HMDB
Stearic acid, monoester with polyethylene glycol	HMDB
Stearoks 6	HMDB
Stearoks 920	HMDB
Stearox 6	HMDB
Stearox 920	HMDB
Stearoxa-6	HMDB
Stenol 8	HMDB
Tegin g	HMDB
Tego-stearate	HMDB
Trydet sa 40	HMDB
Trydet sa series	HMDB
PEG-stearate	MeSH
Cremophor S9	MeSH
Stearox-6	MeSH
Macrogolstearate 400	MeSH
Polyethyleneglycol stearate	MeSH

Chemical Formula

C₂₀H₄₀O₃

Average Mass

328.5298 Da

Monoisotopic Mass

328.29775 Da

IUPAC Name

2-hydroxyethyl octadecanoate

Traditional Name

glycol stearate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCO

InChI Identifier

InChI=1S/C20H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)23-19-18-21/h21H,2-19H2,1H3

InChI Key

RFVNOJDQRGSOEL-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 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
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
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	7.86	ALOGPS
logP	6.6	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	97.35 m³·mol⁻¹	ChemAxon
Polarizability	43.82 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

HMDB0032477

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB010109

KNApSAcK ID

Not Available

Chemspider ID

23148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24762

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Shen Y, Powell RL, Longo ML: Interfacial and stability study of microbubbles coated with a monostearin/monopalmitin-rich food emulsifier and PEG40 stearate. J Colloid Interface Sci. 2008 May 1;321(1):186-94. doi: 10.1016/j.jcis.2008.01.044. Epub 2008 Feb 2. [PubMed:18313684 ]

Showing NP-Card for Polyoxyethylene 40 monostearate (NP0338524)

MOL for NP0338524 (Polyoxyethylene 40 monostearate)

3D MOL for NP0338524 (Polyoxyethylene 40 monostearate)

3D SDF for NP0338524 (Polyoxyethylene 40 monostearate)

3D-SDF for NP0338524 (Polyoxyethylene 40 monostearate)

PDB for NP0338524 (Polyoxyethylene 40 monostearate)

3D PDB for NP0338524 (Polyoxyethylene 40 monostearate)

SMILES for NP0338524 (Polyoxyethylene 40 monostearate)

INCHI for NP0338524 (Polyoxyethylene 40 monostearate)

Structure for NP0338524 (Polyoxyethylene 40 monostearate)

3D Structure for NP0338524 (Polyoxyethylene 40 monostearate)