NP-MRD: Showing NP-Card for 3-(3,4-dihydroxyphenyl)propyl (3s)-3-hydroxyicosanoate (NP0231958)

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Record Information

Version

2.0

Created at

2022-09-06 13:01:44 UTC

Updated at

2022-09-06 13:01:44 UTC

NP-MRD ID

NP0231958

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(3,4-dihydroxyphenyl)propyl (3s)-3-hydroxyicosanoate

Description

3-(3,4-Dihydroxyphenyl)propyl (3S)-3-hydroxyicosanoate belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 3-(3,4-dihydroxyphenyl)propyl (3s)-3-hydroxyicosanoate is found in Pegolettia senegalensis. Based on a literature review very few articles have been published on 3-(3,4-dihydroxyphenyl)propyl (3S)-3-hydroxyicosanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062215012D          

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M  END

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M  END


  Mrv1652309062215012D          

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  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  1  0  0  0  0
 13 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  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 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
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231958

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCC[C@H](O)CC(=O)OCCCC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(30)24-29(33)34-22-17-18-25-20-21-27(31)28(32)23-25/h20-21,23,26,30-32H,2-19,22,24H2,1H3/t26-/m0/s1

> <INCHI_KEY>
DXQGHBIXJLKBGR-SANMLTNESA-N

> <FORMULA>
C29H50O5

> <MOLECULAR_WEIGHT>
478.714

> <EXACT_MASS>
478.36582471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.83251191507112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)propyl (3S)-3-hydroxyicosanoate

> <JCHEM_LOGP>
8.800512770666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.737063416857609

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28943294261247

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7987506688169947

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
139.70259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)propyl (3S)-3-hydroxyicosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-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  O   UNK     0      37.343 -26.180   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      38.677 -28.490   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.010 -27.720   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      40.010 -26.180   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      41.344 -28.490   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      42.678 -27.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      44.011 -28.490   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      45.345 -27.720   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  O   UNK     0      50.680 -30.800   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      48.012 -30.800   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      48.012 -32.340   0.000  0.00  0.00           O+0
HETATM   34  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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   34                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   27                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   68    0
END

View in JSmol

Synonyms

Value	Source
3-(3,4-Dihydroxyphenyl)propyl (3S)-3-hydroxyicosanoic acid	Generator

Chemical Formula

C₂₉H₅₀O₅

Average Mass

478.7140 Da

Monoisotopic Mass

478.36582 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCC[C@H](O)CC(=O)OCCCC1=CC=C(O)C(O)=C1

InChI Identifier

InChI=1S/C29H50O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(30)24-29(33)34-22-17-18-25-20-21-27(31)28(32)23-25/h20-21,23,26,30-32H,2-19,22,24H2,1H3/t26-/m0/s1

InChI Key

DXQGHBIXJLKBGR-SANMLTNESA-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
Pegolettia senegalensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Beta-hydroxy acid
Fatty acid ester
Phenol
Monocyclic benzene moiety
Hydroxy acid
Benzenoid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
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

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

163009879

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-dihydroxyphenyl)propyl (3s)-3-hydroxyicosanoate (NP0231958)

MOL for NP0231958 (3-(3,4-dihydroxyphenyl)propyl (3s)-3-hydroxyicosanoate)

3D MOL for NP0231958 (3-(3,4-dihydroxyphenyl)propyl (3s)-3-hydroxyicosanoate)

3D SDF for NP0231958 (3-(3,4-dihydroxyphenyl)propyl (3s)-3-hydroxyicosanoate)

3D-SDF for NP0231958 (3-(3,4-dihydroxyphenyl)propyl (3s)-3-hydroxyicosanoate)

PDB for NP0231958 (3-(3,4-dihydroxyphenyl)propyl (3s)-3-hydroxyicosanoate)

3D PDB for NP0231958 (3-(3,4-dihydroxyphenyl)propyl (3s)-3-hydroxyicosanoate)

SMILES for NP0231958 (3-(3,4-dihydroxyphenyl)propyl (3s)-3-hydroxyicosanoate)

INCHI for NP0231958 (3-(3,4-dihydroxyphenyl)propyl (3s)-3-hydroxyicosanoate)

Structure for NP0231958 (3-(3,4-dihydroxyphenyl)propyl (3s)-3-hydroxyicosanoate)

3D Structure for NP0231958 (3-(3,4-dihydroxyphenyl)propyl (3s)-3-hydroxyicosanoate)