NP-MRD: Showing NP-Card for 3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate (NP0239330)

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Record Information

Version

2.0

Created at

2022-09-06 22:54:18 UTC

Updated at

2022-09-06 22:54:18 UTC

NP-MRD ID

NP0239330

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate

Description

3,5-Bis(acetyloxy)-2-hexadecanoylphenyl acetate belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. 3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate is found in Stypopodium flabelliforme. 3,5-Bis(acetyloxy)-2-hexadecanoylphenyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309272007432D          

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M  END

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  1 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 32  2  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0239330

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCC(=O)C1=C(OC(C)=O)C=C(OC(C)=O)C=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)28-26(34-22(3)30)19-24(33-21(2)29)20-27(28)35-23(4)31/h19-20H,5-18H2,1-4H3

> <INCHI_KEY>
GBFMGKNSKXNKCP-UHFFFAOYSA-N

> <FORMULA>
C28H42O7

> <MOLECULAR_WEIGHT>
490.637

> <EXACT_MASS>
490.293053692

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.78450602201525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-bis(acetyloxy)-4-hexadecanoylphenyl acetate

> <ALOGPS_LOGP>
7.27

> <JCHEM_LOGP>
6.832604749666667

> <ALOGPS_LOGS>
-6.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.933090988140389

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6365609029948205

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
134.29789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.78e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-bis(acetyloxy)-4-hexadecanoylphenyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  O   UNK     0    8651.8448662.184   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0    8649.1798657.548   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0    8647.8478658.319   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8646.5148657.548   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8647.8478659.857   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8653.1788659.863   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8654.5108660.637   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8655.8438659.863   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8657.1758660.637   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8658.5078659.863   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8659.8398660.637   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0    8661.1758659.863   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8662.5078660.637   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8663.8428659.863   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8665.1748660.637   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8666.5068659.863   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8667.8428660.637   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8669.1748659.863   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8670.5058660.637   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8651.8448660.633   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8650.5118659.863   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8650.5118658.323   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8651.8448657.554   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8653.1788658.324   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0    8654.5108662.176   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0    8671.8418659.871   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8673.1728660.644   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8674.5078659.878   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0    8654.5118657.554   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0    8650.5118662.954   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8649.1788662.184   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0    8650.5118664.493   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0    8654.5118656.014   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8653.1788655.245   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0    8655.8448655.245   0.000  0.00  0.00           O+0
CONECT    1   20   30                                                       
CONECT    2    3   22                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    7   20   24                                                  
CONECT    7    6    8   25                                                  
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   26                                                       
CONECT   20   21    6    1                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23    2                                                  
CONECT   23   22   24                                                       
CONECT   24   23    6   29                                                  
CONECT   25    7                                                            
CONECT   26   19   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   24   33                                                       
CONECT   30    1   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

View in JSmol

Synonyms

Value	Source
3,5-Bis(acetyloxy)-2-hexadecanoylphenyl acetic acid	Generator
1-[2,4,6-Tris(acetyloxy)phenyl]-1-hexadecanone	PhytoBank

Chemical Formula

C₂₈H₄₂O₇

Average Mass

490.6370 Da

Monoisotopic Mass

490.29305 Da

IUPAC Name

3,5-bis(acetyloxy)-4-hexadecanoylphenyl acetate

Traditional Name

3,5-bis(acetyloxy)-4-hexadecanoylphenyl acetate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)C1=C(OC(C)=O)C=C(OC(C)=O)C=C1OC(C)=O

InChI Identifier

InChI=1S/C28H42O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(32)28-26(34-22(3)30)19-24(33-21(2)29)20-27(28)35-23(4)31/h19-20H,5-18H2,1-4H3

InChI Key

GBFMGKNSKXNKCP-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
Stypopodium flabelliforme	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Phenol ester
Tricarboxylic acid or derivatives
Phenoxy compound
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
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	7.27	ALOGPS
logP	6.83	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	15.93	ChemAxon
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	95.97 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	134.3 m³·mol⁻¹	ChemAxon
Polarizability	58.78 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate (NP0239330)

MOL for NP0239330 (3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate)

3D MOL for NP0239330 (3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate)

3D SDF for NP0239330 (3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate)

3D-SDF for NP0239330 (3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate)

PDB for NP0239330 (3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate)

3D PDB for NP0239330 (3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate)

SMILES for NP0239330 (3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate)

INCHI for NP0239330 (3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate)

Structure for NP0239330 (3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate)

3D Structure for NP0239330 (3,5-bis(acetyloxy)-2-hexadecanoylphenyl acetate)