NP-MRD: Showing NP-Card for 1-phenylethyl docosanoate (NP0318399)

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Record Information

Version

2.0

Created at

2022-09-11 18:52:18 UTC

Updated at

2022-09-11 18:52:18 UTC

NP-MRD ID

NP0318399

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-phenylethyl docosanoate

Description

1-Phenylethyl behenate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-phenylethyl docosanoate is found in Simmondsia chinensis. Based on a literature review very few articles have been published on 1-phenylethyl behenate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112220522D          

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M  END

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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0318399

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(31)32-28(2)29-25-22-21-23-26-29/h21-23,25-26,28H,3-20,24,27H2,1-2H3

> <INCHI_KEY>
LDWGQPYJVSFFFY-UHFFFAOYSA-N

> <FORMULA>
C30H52O2

> <MOLECULAR_WEIGHT>
444.744

> <EXACT_MASS>
444.396730914

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
59.50160634081337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-phenylethyl docosanoate

> <JCHEM_LOGP>
11.210936965666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.052894062144385

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
138.49009999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylethyl docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672 -27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      20.005 -28.490   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339 -27.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.673 -28.490   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.006 -27.720   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.340 -28.490   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.674 -27.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007 -28.490   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.675 -28.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.342 -28.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      38.677 -28.490   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      40.010 -27.720   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      41.344 -28.490   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      42.678 -26.180   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      44.011 -28.490   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.345 -26.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      46.679 -28.490   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      48.012 -27.720   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      49.346 -28.490   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      49.346 -30.030   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      48.012 -30.800   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      46.679 -30.030   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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   64    0
END

View in JSmol

Synonyms

Value	Source
1-Phenylethyl behenic acid	Generator

Chemical Formula

C₃₀H₅₂O₂

Average Mass

444.7440 Da

Monoisotopic Mass

444.39673 Da

IUPAC Name

1-phenylethyl docosanoate

Traditional Name

1-phenylethyl docosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C30H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30(31)32-28(2)29-25-22-21-23-26-29/h21-23,25-26,28H,3-20,24,27H2,1-2H3

InChI Key

LDWGQPYJVSFFFY-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
Simmondsia chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyloxycarbonyls

Direct Parent

Benzyloxycarbonyls

Alternative Parents

Substituents

Benzyloxycarbonyl
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	11.21	ChemAxon
pKa (Strongest Basic)	-7.1	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	23	ChemAxon
Refractivity	138.49 m³·mol⁻¹	ChemAxon
Polarizability	59.5 Å³	ChemAxon
Number of Rings	1	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

14010618

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21468167

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-phenylethyl docosanoate (NP0318399)

MOL for NP0318399 (1-phenylethyl docosanoate)

3D MOL for NP0318399 (1-phenylethyl docosanoate)

3D SDF for NP0318399 (1-phenylethyl docosanoate)

3D-SDF for NP0318399 (1-phenylethyl docosanoate)

PDB for NP0318399 (1-phenylethyl docosanoate)

3D PDB for NP0318399 (1-phenylethyl docosanoate)

SMILES for NP0318399 (1-phenylethyl docosanoate)

INCHI for NP0318399 (1-phenylethyl docosanoate)

Structure for NP0318399 (1-phenylethyl docosanoate)

3D Structure for NP0318399 (1-phenylethyl docosanoate)