MiMeDB: Showing metabocard for Ethyl 3-furoate (MMDBc0047689)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 15:38:03 UTC

Update Date

2022-09-01 01:47:43 UTC

Metabolite ID

MMDBc0047689

Metabolite Identification

Common Name

Ethyl 3-furoate

Description

Ethyl 3-furoate belongs to the class of organic compounds known as furoic acid esters. These are ester derivatives of furoic acid. Ethyl 3-furoate is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds containing a furoic acid moiety, whose structure is characterized by a furan ring bearing a carboxylic acid group at the C2 or C3 carbon atom.

Structure

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

69201
  Mrv0541 12191220572D          

 18 18  0  0  0  0            999 V2000
    3.0789    0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.8723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    1.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    1.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -0.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492    1.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    2.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377    2.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.9296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -2.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047689

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C1=C([H])C(=C([H])O1)C(=O)OC([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3

> <INCHI_KEY>
LOFDXZJSDVCYAS-UHFFFAOYSA-N

> <FORMULA>
C7H8O3

> <MOLECULAR_WEIGHT>
140.1366

> <EXACT_MASS>
140.047344122

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.81190178913252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl furan-3-carboxylate

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.4737762549999998

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.504320964124995

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
35.3453

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl furan-3-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 19-DEC-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 69201                                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-12         0                                  
HETATM    1  O   UNK     0       5.747   1.185   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       5.184  -3.495   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.080   1.185   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.414  -1.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.747   2.725   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414   0.415   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.168  -2.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.081   3.495   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.660  -2.030   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.644  -3.495   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       5.421   3.622   0.000  0.00  0.00           H+0
HETATM   12  H   UNK     0       4.807   2.559   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.260  -1.735   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       7.559   2.668   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       7.908   3.972   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       6.604   4.322   0.000  0.00  0.00           H+0
HETATM   17  H   UNK     0       6.568  -1.735   0.000  0.00  0.00           H+0
HETATM   18  H   UNK     0       3.082  -4.267   0.000  0.00  0.00           H+0
CONECT    1    5    6                                                       
CONECT    2    9   10                                                       
CONECT    3    6                                                            
CONECT    4    6    7    9                                                  
CONECT    5    1    8   11   12                                             
CONECT    6    1    3    4                                                  
CONECT    7    4   10   13                                                  
CONECT    8    5   14   15   16                                             
CONECT    9    2    4   17                                                  
CONECT   10    2    7   18                                                  
CONECT   11    5                                                            
CONECT   12    5                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    8                                                            
CONECT   16    8                                                            
CONECT   17    9                                                            
CONECT   18   10                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

Synonyms

Value	Source
Ethyl 3-furoic acid	Generator
Ethyl furan-3-carboxylic acid	Generator

Molecular Formula

C₇H₈O₃

Average Mass

140.1366

Monoisotopic Mass

140.047344122

IUPAC Name

ethyl furan-3-carboxylate

Traditional Name

ethyl furan-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C(=C([H])O1)C(=O)OC([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3

InChI Key

LOFDXZJSDVCYAS-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Furoic acid and derivatives

Direct Parent

Furoic acid esters

Alternative Parents

Substituents

Furoic acid ester
Furan-3-carboxylic acid ester
Furan-3-carboxylic acid or derivatives
Heteroaromatic compound
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	15 g/L	ALOGPS
logP	1.66	ALOGPS
logP	1.47	ChemAxon
logS	-0.97	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	39.44 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	35.35 m³·mol⁻¹	ChemAxon
Polarizability	13.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0002-9100000000-5a48421bc9258bdffe97	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	splash10-0006-0900000000-84cb35e27598e24d99a9	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-2900000000-5f248f072e6b47ba31ad	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kb-9100000000-69b1e906605a4cf19f40	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-1c19c40ff340499479c8	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-9800000000-17b3ad6102dd58011a91	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9100000000-42c55f81d4f3c844c9b4	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0292-9600000000-2235c7d2fd211f1d29d9	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-92304bc1b2dc493f0575	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014m-9000000000-5b9c83975a5d84acca8f	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kr-6900000000-65c756d5ed1107748776	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9000000000-16bbb9ac1a437a8734bf	2021-10-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014l-9000000000-70fa9b480450bec11701	2021-10-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

HMDB0059880

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

69201

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 3-furoate (MMDBc0047689)

MOL for #<Metabolite:0x00007f46d8342b48>

3D MOL for #<Metabolite:0x00007f46d8342b48>

3D SDF for #<Metabolite:0x00007f46d8342b48>

3D-SDF for #<Metabolite:0x00007f46d8342b48>

PDB for #<Metabolite:0x00007f46d8342b48>

3D PDB for #<Metabolite:0x00007f46d8342b48>

SMILES for #<Metabolite:0x00007f46d8342b48>

INCHI for #<Metabolite:0x00007f46d8342b48>

Structure for #<Metabolite:0x00007f46d8342b48>

3D Structure for #<Metabolite:0x00007f46d8342b48>