MiMeDB: Showing metabocard for Ethyl 4-ethoxybenzoate (MMDBc0047693)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:38:15 UTC

Update Date

2022-09-01 01:47:44 UTC

Metabolite ID

MMDBc0047693

Metabolite Identification

Common Name

Ethyl 4-ethoxybenzoate

Description

Ethyl 4-ethoxybenzoate, also known as ethoxy 4-etob, belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Ethyl 4-ethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

90232
  Mrv0541 12191221562D          

 28 28  0  0  0  0            999 V2000
    2.3645   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -1.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    3.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    2.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    2.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    3.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END

90232
  Mrv0541 12191221562D          

 28 28  0  0  0  0            999 V2000
    2.3645   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.8745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751   -1.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    3.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    2.5925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -3.0938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493    2.6509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.3496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5378    3.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047693

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])C([H])([H])[H])C(=O)OC([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
HRAQMGWTPNOILP-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.156811416468805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-ethoxybenzoate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.532667423666667

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.856034565628143

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
54.0437

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-ethoxybenzoate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 90232                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       4.414  -3.465   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.747   3.465   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.080   3.465   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.414   1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.080   0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.747   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.080  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747  -1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -4.235   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414   2.695   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.747   5.005   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.080  -5.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.081   5.775   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       2.253   0.862   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       6.574   0.862   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       2.253  -1.632   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       6.574  -1.632   0.000  0.00  0.00           H+0
HETATM   19  H   UNK     0       2.754  -3.338   0.000  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.140  -4.401   0.000  0.00  0.00           H+0
HETATM   21  H   UNK     0       5.421   5.902   0.000  0.00  0.00           H+0
HETATM   22  H   UNK     0       4.807   4.839   0.000  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.125  -5.775   0.000  0.00  0.00           H+0
HETATM   24  H   UNK     0       3.080  -6.730   0.000  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.035  -5.775   0.000  0.00  0.00           H+0
HETATM   26  H   UNK     0       7.559   4.948   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       7.908   6.253   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       6.604   6.602   0.000  0.00  0.00           H+0
CONECT    1    5   10                                                       
CONECT    2   11   12                                                       
CONECT    3   11                                                            
CONECT    4    6    7   11                                                  
CONECT    5    1    8    9                                                  
CONECT    6    4    8   15                                                  
CONECT    7    4    9   16                                                  
CONECT    8    5    6   17                                                  
CONECT    9    5    7   18                                                  
CONECT   10    1   13   19   20                                             
CONECT   11    2    3    4                                                  
CONECT   12    2   14   21   22                                             
CONECT   13   10   23   24   25                                             
CONECT   14   12   26   27   28                                             
CONECT   15    6                                                            
CONECT   16    7                                                            
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   10                                                            
CONECT   20   10                                                            
CONECT   21   12                                                            
CONECT   22   12                                                            
CONECT   23   13                                                            
CONECT   24   13                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   14                                                            
CONECT   28   14                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0059898
HETATM    1  C1  UNL     1       5.271   1.257  -0.609  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.591  -0.048  -0.255  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.200   0.216  -0.180  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.255  -0.721   0.118  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.599  -1.904   0.348  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.815  -0.421   0.189  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.106  -1.403   0.496  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.443  -1.078   0.551  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.896   0.210   0.309  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.233   0.575   0.356  1.00  0.00           O  
HETATM   11  C8  UNL     1      -4.167  -0.457   0.674  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.580   0.076   0.691  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.972   1.189   0.003  1.00  0.00           C  
HETATM   14  C11 UNL     1       0.363   0.862  -0.052  1.00  0.00           C  
HETATM   15  H1  UNL     1       6.025   1.100  -1.420  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.809   1.684   0.283  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.537   2.041  -0.899  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.980  -0.433   0.712  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.830  -0.777  -1.056  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.270  -2.400   0.681  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.173  -1.855   0.794  1.00  0.00           H  
HETATM   22  H8  UNL     1      -4.032  -1.247  -0.098  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.938  -0.922   1.654  1.00  0.00           H  
HETATM   24  H10 UNL     1      -6.257  -0.764   0.431  1.00  0.00           H  
HETATM   25  H11 UNL     1      -5.701   0.948   0.001  1.00  0.00           H  
HETATM   26  H12 UNL     1      -5.868   0.437   1.699  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.288   2.226  -0.197  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.108   1.607  -0.289  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   14
CONECT    7    8   20
CONECT    8    9    9   21
CONECT    9   10   13
CONECT   10   11
CONECT   11   12   22   23
CONECT   12   24   25   26
CONECT   13   14   14   27
CONECT   14   28
END

Synonyms

Value	Source
Ethyl 4-ethoxybenzoic acid	Generator
Ethoxy 4-etob	HMDB

Molecular Formula

C₁₁H₁₄O₃

Average Mass

194.2271

Monoisotopic Mass

194.094294314

IUPAC Name

ethyl 4-ethoxybenzoate

Traditional Name

ethyl 4-ethoxybenzoate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])C([H])=C1OC([H])([H])C([H])([H])[H])C(=O)OC([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3

InChI Key

HRAQMGWTPNOILP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Phenoxy compound
Phenol ether
Benzoyl
Alkyl aryl ether
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	2.68	ALOGPS
logP	2.53	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	54.04 m³·mol⁻¹	ChemAxon
Polarizability	21.16 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xs-2900000000-a2cdc60c11f7ebfb6ca5	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-3818d6bfa354f7d0c17c	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-e6df969e3b2e5e98a145	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0101-9800000000-2345b8c107af0e1674e9	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-45a1d0969cc571d70bf9	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-1900000000-191a85fe684aaad68040	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ko-8900000000-b5385ad27577c49639cf	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00r2-0900000000-3717e0344aeffb16ac00	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-1900000000-410131b9c5b168d0d458	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-7900000000-d02ec5871598f75620c8	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-db4ca76a11581d977be7	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006x-4900000000-2dff164b816417a1d3ed	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-2818b2c46f944e4b25bc	2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-21	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0059898

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

90232

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD: Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning. J Agric Food Chem. 2009 Nov 11;57(21):10313-22. doi: 10.1021/jf902586n. [PubMed:19845354 ]

Showing metabocard for Ethyl 4-ethoxybenzoate (MMDBc0047693)

MOL for #<Metabolite:0x00007f4699ed8258>

3D MOL for #<Metabolite:0x00007f4699ed8258>

3D SDF for #<Metabolite:0x00007f4699ed8258>

3D-SDF for #<Metabolite:0x00007f4699ed8258>

PDB for #<Metabolite:0x00007f4699ed8258>

3D PDB for #<Metabolite:0x00007f4699ed8258>

SMILES for #<Metabolite:0x00007f4699ed8258>

INCHI for #<Metabolite:0x00007f4699ed8258>

Structure for #<Metabolite:0x00007f4699ed8258>

3D Structure for #<Metabolite:0x00007f4699ed8258>