NP-MRD: Showing NP-Card for (2r)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate (NP0203498)

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Record Information

Version

2.0

Created at

2022-09-04 22:58:17 UTC

Updated at

2022-09-04 22:58:17 UTC

NP-MRD ID

NP0203498

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate

Description

(+)-2-O,3-O-Dimyristoyl-D-1-isovalerin belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages. (2r)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate is found in Metalasia cymbifolia. Based on a literature review very few articles have been published on (+)-2-O,3-O-Dimyristoyl-D-1-isovalerin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052200582D          

 42 41  0  0  1  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    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
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  0  0  0  0
M  END

     RDKit          3D

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 26 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 34 92  1  0
 34 93  1  0
 35 94  1  0
 35 95  1  0
 36 96  1  0
 36 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 40104  1  0
 40105  1  0
 41106  1  0
 41107  1  0
 42108  1  0
 42109  1  0
 42110  1  0
M  END


  Mrv1652309052200582D          

 42 41  0  0  1  0            999 V2000
   15.8961   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6105   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0395   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7539   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4684   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1829   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8974   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6118   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3263   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0408   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7552   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4697   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842   11.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276   10.0026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.3276    9.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    8.7651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    7.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3276    7.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    7.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8987    6.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6131    6.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1842    6.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0421   10.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7565    9.1776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4710   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1855   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8999   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6144   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3289   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0434   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7578   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4723   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1868   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9012   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6157   10.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3302   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0447   10.4151    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  2  0  0  0  0
 14 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  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 18 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 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
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0203498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC(C)C)OC(=O)CCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C36H68O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-34(37)40-30-33(31-41-36(39)29-32(3)4)42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-2/h32-33H,5-31H2,1-4H3/t33-/m1/s1

> <INCHI_KEY>
JVFXNWJEQUQDKK-MGBGTMOVSA-N

> <FORMULA>
C36H68O6

> <MOLECULAR_WEIGHT>
596.934

> <EXACT_MASS>
596.50158991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
77.59537711136721

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate

> <JCHEM_LOGP>
12.098068140666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5668250281551686

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
172.22289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      29.673  18.672   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      31.006  19.442   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      33.674  19.442   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.007  18.672   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      36.341  19.442   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      37.675  18.672   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      39.008  19.442   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.342  18.672   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      41.676  19.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      43.009  18.672   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      44.343  19.442   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      45.677  18.672   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      47.010  19.442   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      47.010  20.982   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      48.344  18.672   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      49.678  19.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      51.012  18.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      51.012  17.132   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      49.678  16.362   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      49.678  14.822   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      51.012  14.052   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      48.344  14.052   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.344  12.512   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.678  11.742   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.010  11.742   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      52.345  19.442   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      53.679  18.672   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      53.679  17.132   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      55.013  19.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      56.346  18.672   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      57.680  19.442   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      59.014  18.672   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      60.347  19.442   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      61.681  18.672   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      63.015  19.442   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      64.348  18.672   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      65.682  19.442   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      67.016  18.672   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      68.349  19.442   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      69.683  18.672   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      71.017  19.442   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   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   18   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₈O₆

Average Mass

596.9340 Da

Monoisotopic Mass

596.50159 Da

IUPAC Name

(2R)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate

Traditional Name

(2R)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CC(C)C)OC(=O)CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C36H68O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-34(37)40-30-33(31-41-36(39)29-32(3)4)42-35(38)28-26-24-22-20-18-16-14-12-10-8-6-2/h32-33H,5-31H2,1-4H3/t33-/m1/s1

InChI Key

JVFXNWJEQUQDKK-MGBGTMOVSA-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
Metalasia cymbifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Triradylcglycerols

Direct Parent

Triacylglycerols

Alternative Parents

Substituents

Triacyl-sn-glycerol
Tricarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	12.1	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	172.22 m³·mol⁻¹	ChemAxon
Polarizability	77.6 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

101686571

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate (NP0203498)

MOL for NP0203498 ((2r)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate)

3D MOL for NP0203498 ((2r)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate)

3D SDF for NP0203498 ((2r)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate)

3D-SDF for NP0203498 ((2r)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate)

PDB for NP0203498 ((2r)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate)

3D PDB for NP0203498 ((2r)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate)

SMILES for NP0203498 ((2r)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate)

INCHI for NP0203498 ((2r)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate)

Structure for NP0203498 ((2r)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate)

3D Structure for NP0203498 ((2r)-1-[(3-methylbutanoyl)oxy]-3-(tetradecanoyloxy)propan-2-yl tetradecanoate)