NP-MRD: Showing NP-Card for Ethyl undecanoate (NP0045414)

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Record Information

Version

2.0

Created at

2022-03-17 19:19:34 UTC

Updated at

2022-03-17 19:19:34 UTC

NP-MRD ID

NP0045414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ethyl undecanoate

Description

Ethyl undecanoate, also known as fema 3492, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl undecanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Ethyl undecanoate is a coconut, cognac, and fatty tasting compound. Outside of the human body, Ethyl undecanoate has been detected, but not quantified in, a few different foods, such as alcoholic beverages, corianders, and prickly pears. Ethyl undecanoate is found in Opuntia ficus-indica. This could make ethyl undecanoate a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -5.9813    0.8783    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9261   -0.3503    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6455   -1.1031    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4466   -0.2977   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500   -1.2094   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9471   -0.5525   -0.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6389    0.6540    0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6372    1.3015   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776    0.3492    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    1.0840   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456    0.2283   -0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815   -0.5796   -1.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    0.2721    0.8537 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127   -0.5395    0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2117   -0.2610   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7680    1.5549    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3453    0.6836    1.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469    1.4688    0.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2175   -0.1829   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7249   -1.0460    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7327   -1.9922   -0.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -1.4869    1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    0.5376    0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086    0.0324   -1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -2.0920   -0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994   -1.5676    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693   -0.2327   -1.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490   -1.3315   -0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5120    0.3554    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    1.3842    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5779    1.5639   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8042    2.2673    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370   -0.5202   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -0.0022    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    2.0008    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.3122   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9382   -1.6314    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419   -0.4019    1.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    0.8238   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0502   -0.9306   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550   -0.4409    0.2403 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  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  5 25  1  0
  5 26  1  0
  6 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.314  -3.079   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.314  -1.539   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.928  -0.769   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.696  -1.539   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.310  -0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.924  -1.539   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.692  -0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.692   0.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.692   1.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.078   0.769   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.310   1.539   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.310   3.079   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.696   0.769   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.082   1.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.314   0.769   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   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Value	Source
Ethyl undecanoic acid	Generator
Ethyl hendecanoate	HMDB
Ethyl N-undecanoate	HMDB
Ethyl undecylate	HMDB
FEMA 3492	HMDB
N-Undecanoic acid ethyl ester	HMDB
Undecanoic acid ethyl ester	HMDB
Undecanoic acid, ethyl ester	HMDB

Chemical Formula

C₁₃H₂₆O₂

Average Mass

214.3443 Da

Monoisotopic Mass

214.19328 Da

IUPAC Name

ethyl undecanoate

Traditional Name

ethyl undecanoate

CAS Registry Number

627-90-7

SMILES

CCCCCCCCCCC(=O)OCC

InChI Identifier

InChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3

InChI Key

IAFQYUQIAOWKSB-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Coriandrum sativum L.	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Opuntia ficus-indica	LOTUS Database	35616633

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
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	5.45	ALOGPS
logP	4.54	ChemAxon
logS	-5	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	11	ChemAxon
Refractivity	63.6 m³·mol⁻¹	ChemAxon
Polarizability	27.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029552

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000701

KNApSAcK ID

Not Available

Chemspider ID

11822

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12327

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ethyl undecanoate (NP0045414)

MOL for NP0045414 (Ethyl undecanoate)

3D MOL for NP0045414 (Ethyl undecanoate)

3D SDF for NP0045414 (Ethyl undecanoate)

3D-SDF for NP0045414 (Ethyl undecanoate)

PDB for NP0045414 (Ethyl undecanoate)

3D PDB for NP0045414 (Ethyl undecanoate)

SMILES for NP0045414 (Ethyl undecanoate)

INCHI for NP0045414 (Ethyl undecanoate)

Structure for NP0045414 (Ethyl undecanoate)

3D Structure for NP0045414 (Ethyl undecanoate)