Showing NP-Card for Propylene glycol stearate (NP0337242)

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Record Information
Version2.0
Created at2024-09-11 09:58:55 UTC
Updated at2024-09-11 09:58:56 UTC
NP-MRD IDNP0337242
Secondary Accession NumbersNone
Natural Product Identification
Common NamePropylene glycol stearate
DescriptionPropylene glycol stearate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Propylene glycol stearate was first documented in 2009 (PMID: 19908532). Based on a literature review very few articles have been published on Propylene glycol stearate (PMID: 30830376).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337242 (Propylene glycol stearate)

  Mrv2104 05262312312D          

 24 23  0  0  0  0            999 V2000
   -5.6615    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131    1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -0.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -0.7305    0.0000 C   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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
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 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
 20 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
M  END
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3D MOL for NP0337242 (Propylene glycol stearate)

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3D SDF for NP0337242 (Propylene glycol stearate)
  Mrv2104 05262312312D          

 24 23  0  0  0  0            999 V2000
   -5.6615    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131    1.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9131    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404   -0.2242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5662   -1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2404    1.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4856   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9232   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5065   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0898   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655   -0.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615   -0.7305    0.0000 C   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
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
M  END
> <DATABASE_ID>
NP0337242

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(C)O

> <INCHI_IDENTIFIER>
InChI=1/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3

> <INCHI_KEY>
FKOKUHFZNIUSLW-UHFFFAOYNA-N

> <FORMULA>
C21H42O3

> <MOLECULAR_WEIGHT>
342.564

> <EXACT_MASS>
342.313395212

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
45.727881516790035

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropyl octadecanoate

> <JCHEM_LOGP>
7.018087176333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.828977913973073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8736050604281758

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
101.76579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
propylene glycol 1-stearate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337242 (Propylene glycol stearate)
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PDB for NP0337242 (Propylene glycol stearate)
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     -10.568   2.653   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.171   1.954   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.171   0.280   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.915  -0.419   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.657  -1.117   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.657  -2.653   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -7.915   2.653   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.262  -1.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.173  -0.028   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.084  -1.117   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.995  -0.028   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.906  -1.117   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.136   0.218   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.634  -1.117   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.723  -0.028   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.812  -1.117   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.901  -0.028   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.990  -1.117   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.079  -0.028   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.849  -1.364   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.938  -0.275   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.709  -1.610   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.479  -0.275   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.568  -1.364   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5                                                            
CONECT    7    2                                                            
CONECT    8    5    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   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

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3D PDB for NP0337242 (Propylene glycol stearate)
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SMILES for NP0337242 (Propylene glycol stearate)
CCCCCCCCCCCCCCCCCC(=O)OCC(C)O
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INCHI for NP0337242 (Propylene glycol stearate)
InChI=1/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Propylene glycol stearic acidGenerator
Chemical FormulaC21H42O3
Average Mass342.5640 Da
Monoisotopic Mass342.31340 Da
IUPAC Name2-hydroxypropyl octadecanoate
Traditional Namepropylene glycol 1-stearate
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OCC(C)O
InChI Identifier
InChI=1/C21H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)24-19-20(2)22/h20,22H,3-19H2,1-2H3
InChI KeyFKOKUHFZNIUSLW-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acid esters  
Direct ParentFatty acid esters  
Alternative Parents
Substituents
  • Fatty acid ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.02ChemAxon
pKa (Strongest Acidic)14.83ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity101.77 m³·mol⁻¹ChemAxon
Polarizability45.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhou P, Zhou N, Shao L, Li J, Liu S, Meng X, Duan J, Xiong X, Huang X, Chen Y, Fan X, Zheng Y, Ma S, Li C, Wu A: Diagnosis of Clostridium difficile infection using an UPLC-MS based metabolomics method. Metabolomics. 2018 Jul 19;14(8):102. doi: 10.1007/s11306-018-1397-x. [PubMed:30830376  ] 
  2. Jayakumar OD, Ganguly R, Tyagi AK, Chandrasekharan DK, Nair CK: Water dispersible Fe3O4 nanoparticles carrying doxorubicin for cancer therapy. J Nanosci Nanotechnol. 2009 Nov;9(11):6344-8. doi: 10.1166/jnn.2009.1369. [PubMed:19908532  ]