Showing metabocard for Ethyl 3-furoate (MMDBc0047689)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:38:03 UTC
Update Date2022-09-01 01:47:43 UTC
Metabolite IDMMDBc0047689
Metabolite Identification
Common NameEthyl 3-furoate
DescriptionEthyl 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9225c46b48>

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
Download

3D MOL for #<Metabolite:0x00007f9225c46b48>

HMDB0059880
     RDKit          3D
Ethyl 3-furoate
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.9960    0.1679    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.8658   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -0.8419   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    0.2381   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    1.2559   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    0.1360   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    1.0883   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    0.5676    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -0.6465    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515   -0.9418    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.4419    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -0.2474    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    1.0796   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -1.8776   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -0.8356   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    2.0717   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    1.0792    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -1.8695    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f9225c46b48>

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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f9225c46b48>

HMDB0059880
     RDKit          3D
Ethyl 3-furoate
 18 18  0  0  0  0  0  0  0  0999 V2000
   -2.9960    0.1679    0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -0.8658   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -0.8419   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    0.2381   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    1.2559   -0.8831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    0.1360   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    1.0883   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751    0.5676    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3135   -0.6465    0.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515   -0.9418    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.4419    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990   -0.2474    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900    1.0796   -0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -1.8776   -0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -0.8356   -1.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    2.0717   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    1.0792    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -1.8695    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10  6  2  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  7 16  1  0
  8 17  1  0
 10 18  1  0
M  END
Download

PDB for #<Metabolite:0x00007f9225c46b48>

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
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3D PDB for #<Metabolite:0x00007f9225c46b48>

COMPND    HMDB0059880
HETATM    1  C1  UNL     1      -2.996   0.168   0.240  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.188  -0.866  -0.455  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.820  -0.842  -0.148  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.008   0.238  -0.375  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.481   1.256  -0.883  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.409   0.136  -0.012  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.398   1.088  -0.152  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.575   0.568   0.322  1.00  0.00           C  
HETATM    9  O3  UNL     1       3.314  -0.646   0.732  1.00  0.00           O  
HETATM   10  C7  UNL     1       2.052  -0.942   0.555  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.522   0.442   1.205  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.999  -0.247   0.468  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.190   1.080  -0.384  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.565  -1.878  -0.138  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.340  -0.836  -1.553  1.00  0.00           H  
HETATM   16  H6  UNL     1       2.241   2.072  -0.570  1.00  0.00           H  
HETATM   17  H7  UNL     1       4.549   1.079   0.348  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.556  -1.870   0.800  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   10   10
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   10
CONECT   10   18
END
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SMILES for #<Metabolite:0x00007f9225c46b48>

[H]C1=C([H])C(=C([H])O1)C(=O)OC([H])([H])C([H])([H])[H]
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INCHI for #<Metabolite:0x00007f9225c46b48>

InChI=1S/C7H8O3/c1-2-10-7(8)6-3-4-9-5-6/h3-5H,2H2,1H3
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Synonyms
ValueSource
Ethyl 3-furoic acidGenerator
Ethyl furan-3-carboxylic acidGenerator
Molecular FormulaC7H8O3
Average Mass140.1366
Monoisotopic Mass140.047344122
IUPAC Nameethyl furan-3-carboxylate
Traditional Nameethyl furan-3-carboxylate
CAS Registry NumberNot 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 KeyLOFDXZJSDVCYAS-UHFFFAOYSA-N