NP-MRD: Showing NP-Card for myristyl stearate (NP0220575)

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Record Information

Version

1.0

Created at

2022-09-05 21:55:46 UTC

Updated at

2022-09-05 21:55:46 UTC

NP-MRD ID

NP0220575

Secondary Accession Numbers

None

Natural Product Identification

Common Name

myristyl stearate

Description

Myristyl stearate belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position. myristyl stearate is found in Sarcophyton trocheliophorum. Myristyl stearate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261504372D          

 34 33  0  0  0  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    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
  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 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 24 25  1  0  0  0  0
 25 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
M  END

     RDKit          3D

 98 97  0  0  0  0  0  0  0  0999 V2000
   13.0671    2.7639    1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6525    3.2730    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8880    0.5118   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495   -0.8838   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2433   -1.6333   -1.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6880    0.0909   -1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0017    1.3125    0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1389    3.0339    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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M  END


  Mrv1533004261504372D          

 34 33  0  0  0  0            999 V2000
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7085   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    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
  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 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 24 25  1  0  0  0  0
 25 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
M  END
> <DATABASE_ID>
NP0220575

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32(33)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

> <INCHI_KEY>
MHXBHWLGRWOABW-UHFFFAOYSA-N

> <FORMULA>
C32H64O2

> <MOLECULAR_WEIGHT>
480.862

> <EXACT_MASS>
480.490631301

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.24682827544477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetradecyl octadecanoate

> <ALOGPS_LOGP>
10.78

> <JCHEM_LOGP>
13.061199828333335

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0327278744240385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
150.9383

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetradecyl octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      33.316  20.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      49.320  20.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      50.654  20.005   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.988  20.775   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      54.655  20.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      55.989  20.005   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      55.989  18.465   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      57.323  20.775   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      58.656  20.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      59.990  20.775   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      70.659  20.775   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      75.994  20.775   0.000  0.00  0.00           C+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   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   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                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   66    0
END

View in JSmol

Synonyms

Value	Source
Myristyl stearic acid	Generator

Chemical Formula

C₃₂H₆₄O₂

Average Mass

480.8620 Da

Monoisotopic Mass

480.49063 Da

IUPAC Name

tetradecyl octadecanoate

Traditional Name

tetradecyl octadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C32H64O2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32(33)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h3-31H2,1-2H3

InChI Key

MHXBHWLGRWOABW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sarcophyton trocheliophorum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as wax monoesters. These are waxes bearing an ester group at exactly one position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Wax monoesters

Alternative Parents

Substituents

Wax monoester skeleton
Fatty alcohol ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Wax monoesters (LMFA07010042 )

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	10.78	ALOGPS
logP	13.06	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	150.94 m³·mol⁻¹	ChemAxon
Polarizability	68.25 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

28678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for myristyl stearate (NP0220575)

MOL for NP0220575 (myristyl stearate)

3D MOL for NP0220575 (myristyl stearate)

3D SDF for NP0220575 (myristyl stearate)

3D-SDF for NP0220575 (myristyl stearate)

PDB for NP0220575 (myristyl stearate)

3D PDB for NP0220575 (myristyl stearate)

SMILES for NP0220575 (myristyl stearate)

INCHI for NP0220575 (myristyl stearate)

Structure for NP0220575 (myristyl stearate)

3D Structure for NP0220575 (myristyl stearate)