NP-MRD: Showing NP-Card for capryl caprate (NP0301630)

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Record Information

Version

2.0

Created at

2022-09-10 14:42:54 UTC

Updated at

2022-09-10 14:42:54 UTC

NP-MRD ID

NP0301630

Secondary Accession Numbers

None

Natural Product Identification

Common Name

capryl caprate

Description

Decyl decanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. capryl caprate is found in Houttuynia cordata, Mandragora autumnalis and Scorzonera laciniata. Based on a literature review very few articles have been published on Decyl decanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 62 61  0  0  0  0  0  0  0  0999 V2000
    8.7129    1.0571   -2.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3434    0.0871   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513   -0.4122   -1.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4571   -1.3827   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3979   -0.8398    1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131    0.3446    1.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0984   -0.0205    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    1.2532    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8423    0.9112    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    2.1203    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    1.8656    0.5671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    0.9189    1.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.2375    2.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    0.7344    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1970   -0.3366    1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998   -0.7349    1.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1292   -1.2904    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1143   -0.4874   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8375    0.8149   -0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2902    0.6870   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1035   -0.1125   -1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5415   -0.0867   -1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3495    2.0793   -1.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8161    1.0235   -2.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2014    0.6908   -3.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.5176   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0610   -0.7554   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9691   -0.9479   -2.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2351    0.4246   -1.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -1.7192   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0881   -2.3060   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9795   -1.6600    1.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3841   -0.6033    1.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374    0.7045    2.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    1.1678    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0875   -0.2719   -0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6821   -0.8502    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    2.0756    0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647    1.5089    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.4982   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191    0.1315    1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3144    2.8895    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0672    2.5812    1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1692    1.6829    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5458    0.3763   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -0.0475    2.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5406   -1.2566    1.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237    0.1276    1.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849   -1.5144    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086   -2.2264   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1568   -1.7618    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -0.3956   -1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570   -1.1027   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3167    1.5715   -0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    1.2511   -2.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3406    0.1164    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7873    1.6759   -0.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7274   -1.1681   -1.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1390    0.3065   -2.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8675    0.9740   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1886   -0.7760   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5291   -0.3146    0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  0
 18 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 22 62  1  0
M  END


  Mrv1652309102216422D          

 22 21  0  0  0  0            999 V2000
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    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  2  0  0  0  0
 12 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
M  END
> <DATABASE_ID>
NP0301630

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCOC(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3

> <INCHI_KEY>
XAKXZZPEUKNHMA-UHFFFAOYSA-N

> <FORMULA>
C20H40O2

> <MOLECULAR_WEIGHT>
312.538

> <EXACT_MASS>
312.302830528

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.610228701957126

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
decyl decanoate

> <JCHEM_LOGP>
7.726375848333334

> <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>
95.72630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
decanoic acid, decyl ester

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      19.456  12.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.124  12.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.457  12.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.791  12.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      26.125  12.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.458  12.773   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.792  12.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      30.126  12.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      31.459  12.003   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      32.793  12.773   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      34.127  12.003   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      34.127  10.463   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      35.460  12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.794  12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.128  12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.462  12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.795  12.773   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      42.129  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      43.463  12.773   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.796  12.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      46.130  12.773   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   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                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   42    0
END

View in JSmol

Synonyms

Value	Source
Decyl decanoic acid	Generator

Chemical Formula

C₂₀H₄₀O₂

Average Mass

312.5380 Da

Monoisotopic Mass

312.30283 Da

IUPAC Name

decyl decanoate

Traditional Name

decanoic acid, decyl ester

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCOC(=O)CCCCCCCCC

InChI Identifier

InChI=1S/C20H40O2/c1-3-5-7-9-11-13-15-17-19-22-20(21)18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3

InChI Key

XAKXZZPEUKNHMA-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
Houttuynia cordata	LOTUS Database	35616633
Mandragora autumnalis	LOTUS Database	35616633
Scorzonera laciniata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
Fatty acid 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 (LMFA07010458 )

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	7.73	ChemAxon
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	18	ChemAxon
Refractivity	95.73 m³·mol⁻¹	ChemAxon
Polarizability	42.61 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

66854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74247

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for capryl caprate (NP0301630)

MOL for NP0301630 (capryl caprate)

3D MOL for NP0301630 (capryl caprate)

3D SDF for NP0301630 (capryl caprate)

3D-SDF for NP0301630 (capryl caprate)

PDB for NP0301630 (capryl caprate)

3D PDB for NP0301630 (capryl caprate)

SMILES for NP0301630 (capryl caprate)

INCHI for NP0301630 (capryl caprate)

Structure for NP0301630 (capryl caprate)

3D Structure for NP0301630 (capryl caprate)