NP-MRD: Showing NP-Card for 3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate (NP0317290)

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Record Information

Version

2.0

Created at

2022-09-11 17:05:16 UTC

Updated at

2022-09-11 17:05:16 UTC

NP-MRD ID

NP0317290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate

Description

3-(3,4-Dihydroxy-5-methoxyphenyl)propyl octadecanoate belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on 3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112219052D          

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M  END

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 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  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
 30 33  2  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0317290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCCCC1=CC(O)=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H48O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27(30)33-21-18-19-24-22-25(29)28(31)26(23-24)32-2/h22-23,29,31H,3-21H2,1-2H3

> <INCHI_KEY>
DNWVISDLTNRNSY-UHFFFAOYSA-N

> <FORMULA>
C28H48O5

> <MOLECULAR_WEIGHT>
464.687

> <EXACT_MASS>
464.350174646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.905546232183724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate

> <JCHEM_LOGP>
8.984515242

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.083966370588715

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.500242451101567

> <JCHEM_PKA_STRONGEST_BASIC>
-4.900485407429377

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
135.44829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate

> <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      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004 -26.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.672 -26.180   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.005 -25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.339 -26.180   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673 -25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.006 -26.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.340 -25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.674 -26.180   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342 -25.410   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.676 -26.180   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      36.009 -23.870   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      37.343 -26.180   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      38.677 -25.410   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      40.010 -26.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      41.344 -25.410   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      42.678 -26.180   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.011 -25.410   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  O   UNK     0      46.679 -25.410   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      45.345 -27.720   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      46.679 -28.490   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      44.011 -30.030   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      42.678 -30.800   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      42.678 -27.720   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   24                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

View in JSmol

Synonyms

Value	Source
3-(3,4-Dihydroxy-5-methoxyphenyl)propyl octadecanoic acid	Generator

Chemical Formula

C₂₈H₄₈O₅

Average Mass

464.6870 Da

Monoisotopic Mass

464.35017 Da

IUPAC Name

3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate

Traditional Name

3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCCC1=CC(O)=C(O)C(OC)=C1

InChI Identifier

InChI=1S/C28H48O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27(30)33-21-18-19-24-22-25(29)28(31)26(23-24)32-2/h22-23,29,31H,3-21H2,1-2H3

InChI Key

DNWVISDLTNRNSY-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
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	8.98	ChemAxon
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	135.45 m³·mol⁻¹	ChemAxon
Polarizability	58.91 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

162939324

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate (NP0317290)

MOL for NP0317290 (3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate)

3D MOL for NP0317290 (3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate)

3D SDF for NP0317290 (3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate)

3D-SDF for NP0317290 (3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate)

PDB for NP0317290 (3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate)

3D PDB for NP0317290 (3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate)

SMILES for NP0317290 (3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate)

INCHI for NP0317290 (3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate)

Structure for NP0317290 (3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate)

3D Structure for NP0317290 (3-(3,4-dihydroxy-5-methoxyphenyl)propyl octadecanoate)