NP-MRD: Showing NP-Card for 4-[(13z)-docos-13-enoyloxy]benzoic acid (NP0327585)

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Record Information

Version

2.0

Created at

2022-09-12 10:17:42 UTC

Updated at

2022-09-12 10:17:42 UTC

NP-MRD ID

NP0327585

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(13z)-docos-13-enoyloxy]benzoic acid

Description

4-[(13Z)-docos-13-enoyloxy]benzoic acid belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. 4-[(13z)-docos-13-enoyloxy]benzoic acid is found in Cydonia oblonga. Based on a literature review very few articles have been published on 4-[(13Z)-docos-13-enoyloxy]benzoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122212172D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309122212172D          

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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 25 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327585

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(30)33-27-24-22-26(23-25-27)29(31)32/h9-10,22-25H,2-8,11-21H2,1H3,(H,31,32)/b10-9-

> <INCHI_KEY>
JBBSYDONQXCLOU-KTKRTIGZSA-N

> <FORMULA>
C29H46O4

> <MOLECULAR_WEIGHT>
458.683

> <EXACT_MASS>
458.339609961

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
57.81772759235618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(13Z)-docos-13-enoyloxy]benzoic acid

> <JCHEM_LOGP>
10.023508523666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.240264648699215

> <JCHEM_PKA_STRONGEST_BASIC>
-7.180497251533151

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
137.60909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(13Z)-docos-13-enoyloxy]benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      24.006 -18.480   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      25.340 -16.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      32.008 -18.480   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      30.675 -20.790   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674 -18.480   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   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   28   33                                                       
CONECT   33   32   25                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   66    0
END

View in JSmol

Synonyms

Value	Source
4-[(13Z)-Docos-13-enoyloxy]benzoate	Generator

Chemical Formula

C₂₉H₄₆O₄

Average Mass

458.6830 Da

Monoisotopic Mass

458.33961 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC1=CC=C(C=C1)C(O)=O

InChI Identifier

InChI=1S/C29H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(30)33-27-24-22-26(23-25-27)29(31)32/h9-10,22-25H,2-8,11-21H2,1H3,(H,31,32)/b10-9-

InChI Key

JBBSYDONQXCLOU-KTKRTIGZSA-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
Cydonia oblonga	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol esters

Sub Class

Not Available

Direct Parent

Phenol esters

Alternative Parents

Substituents

Phenol ester
Benzoic acid or derivatives
Benzoic acid
Phenoxy compound
Benzoyl
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen 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

24858915

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(13z)-docos-13-enoyloxy]benzoic acid (NP0327585)

MOL for NP0327585 (4-[(13z)-docos-13-enoyloxy]benzoic acid)

3D MOL for NP0327585 (4-[(13z)-docos-13-enoyloxy]benzoic acid)

3D SDF for NP0327585 (4-[(13z)-docos-13-enoyloxy]benzoic acid)

3D-SDF for NP0327585 (4-[(13z)-docos-13-enoyloxy]benzoic acid)

PDB for NP0327585 (4-[(13z)-docos-13-enoyloxy]benzoic acid)

3D PDB for NP0327585 (4-[(13z)-docos-13-enoyloxy]benzoic acid)

SMILES for NP0327585 (4-[(13z)-docos-13-enoyloxy]benzoic acid)

INCHI for NP0327585 (4-[(13z)-docos-13-enoyloxy]benzoic acid)

Structure for NP0327585 (4-[(13z)-docos-13-enoyloxy]benzoic acid)

3D Structure for NP0327585 (4-[(13z)-docos-13-enoyloxy]benzoic acid)