NP-MRD: Showing NP-Card for 2-(4-hydroxyphenyl)ethyl pentacosanoate (NP0291354)

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Record Information

Version

1.0

Created at

2022-09-09 22:24:42 UTC

Updated at

2022-09-09 22:24:42 UTC

NP-MRD ID

NP0291354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-hydroxyphenyl)ethyl pentacosanoate

Description

2-(4-Hydroxyphenyl)ethyl pentacosanoate belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group. 2-(4-hydroxyphenyl)ethyl pentacosanoate is found in Buddleja cordata. 2-(4-Hydroxyphenyl)ethyl pentacosanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121513302D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 04121513302D          

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   22.8631  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5775  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2920  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0065  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7210  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4354  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.1499  -17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8644  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5788  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7223  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4367  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0078  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2933  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  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  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(35)36-30-29-31-25-27-32(34)28-26-31/h25-28,34H,2-24,29-30H2,1H3

> <INCHI_KEY>
CTDDMJLILFPKSU-UHFFFAOYSA-N

> <FORMULA>
C33H58O3

> <MOLECULAR_WEIGHT>
502.824

> <EXACT_MASS>
502.438595728

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
68.0778839211826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)ethyl pentacosanoate

> <ALOGPS_LOGP>
10.35

> <JCHEM_LOGP>
12.113163819333332

> <ALOGPS_LOGS>
-7.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503740987827923

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958337605135498

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
154.61019999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.60e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)ethyl pentacosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0      17.338 -33.110   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672 -32.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.005 -33.110   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      21.339 -32.340   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673 -33.110   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006 -32.340   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      25.340 -33.110   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      26.674 -32.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.007 -33.110   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.341 -32.340   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      30.675 -33.110   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.008 -32.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.676 -32.340   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.009 -33.110   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      37.343 -32.340   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      38.677 -33.110   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.010 -32.340   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      41.344 -33.110   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      42.678 -32.340   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      44.011 -33.110   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.345 -32.340   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      46.679 -33.110   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.012 -32.340   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      49.346 -33.110   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      49.346 -34.650   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      50.680 -32.340   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      52.013 -33.110   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      53.347 -32.340   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      54.681 -33.110   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      56.015 -32.340   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      57.348 -33.110   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      57.348 -34.650   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      58.682 -35.420   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      56.015 -35.420   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      54.681 -34.650   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                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

View in JSmol

Synonyms

Value	Source
2-(4-Hydroxyphenyl)ethyl pentacosanoic acid	Generator

Chemical Formula

C₃₃H₅₈O₃

Average Mass

502.8240 Da

Monoisotopic Mass

502.43860 Da

IUPAC Name

2-(4-hydroxyphenyl)ethyl pentacosanoate

Traditional Name

2-(4-hydroxyphenyl)ethyl pentacosanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C33H58O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(35)36-30-29-31-25-27-32(34)28-26-31/h25-28,34H,2-24,29-30H2,1H3

InChI Key

CTDDMJLILFPKSU-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
Buddleja cordata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tyrosols and derivatives. Tyrosols and derivatives are compounds containing a hydroxyethyl group attached to the C4 carbon of a phenol group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenols

Sub Class

Tyrosols and derivatives

Direct Parent

Tyrosols and derivatives

Alternative Parents

Substituents

Tyrosol derivative
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Monocyclic benzene moiety
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	10.35	ALOGPS
logP	12.11	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	154.61 m³·mol⁻¹	ChemAxon
Polarizability	68.08 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

481678

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(4-hydroxyphenyl)ethyl pentacosanoate (NP0291354)

MOL for NP0291354 (2-(4-hydroxyphenyl)ethyl pentacosanoate)

3D MOL for NP0291354 (2-(4-hydroxyphenyl)ethyl pentacosanoate)

3D SDF for NP0291354 (2-(4-hydroxyphenyl)ethyl pentacosanoate)

3D-SDF for NP0291354 (2-(4-hydroxyphenyl)ethyl pentacosanoate)

PDB for NP0291354 (2-(4-hydroxyphenyl)ethyl pentacosanoate)

3D PDB for NP0291354 (2-(4-hydroxyphenyl)ethyl pentacosanoate)

SMILES for NP0291354 (2-(4-hydroxyphenyl)ethyl pentacosanoate)

INCHI for NP0291354 (2-(4-hydroxyphenyl)ethyl pentacosanoate)

Structure for NP0291354 (2-(4-hydroxyphenyl)ethyl pentacosanoate)

3D Structure for NP0291354 (2-(4-hydroxyphenyl)ethyl pentacosanoate)