Showing metabocard for Ethyl propanoate (MMDBc0033381)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:46:14 UTC
Update Date2024-04-30 20:07:01 UTC
Metabolite IDMMDBc0033381
Metabolite Identification
Common NameEthyl propanoate
DescriptionEthyl propanoate, also known as fema 2456, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom, forming an ester group. Ethyl propanoate exists as a solid. It is very hydrophobic, practically insoluble in water, and a relatively neutral molecule. Ethyl propanoate exists in all eukaryotes, ranging from yeast to humans. Ethyl propanoate has been found to be associated with several known diseases as autism, irritable bowel syndrome, ulcerative colitis, and nonalcoholic fatty liver disease; also ethyl propanoate has been linked to the inborn metabolic disorders including celiac disease. As a volatile organic compound, ethyl propionate has been identified as a fecal biomarker of Clostridium difficile infection (PMID:30986230 ).
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f55dcde9188>


  Mrv1652305271900122D          

  7  6  0  0  0  0            999 V2000
   -1.4229    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    2.7991    0.0000 O   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
  4  7  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f55dcde9188>

HMDB0030058
     RDKit          3D
Ethyl propionate
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.6464   -0.1145    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    0.5966   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.6074   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -0.5370    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.6263   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -0.3222    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    0.2057   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.0337   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -0.3250    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    0.5380    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911    1.6484   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.1336   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.2750    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    0.4350    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -0.2404   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.3265   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -0.0171    0.1159 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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3D SDF for #<Metabolite:0x00007f55dcde9188>


  Mrv1652305271900122D          

  7  6  0  0  0  0            999 V2000
   -1.4229    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    1.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9953    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    2.7991    0.0000 O   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
  4  7  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033381

> <DATABASE_NAME>
MIME

> <SMILES>
CCOC(=O)CC

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3

> <INCHI_KEY>
FKRCODPIKNYEAC-UHFFFAOYSA-N

> <FORMULA>
C5H10O2

> <MOLECULAR_WEIGHT>
102.1317

> <EXACT_MASS>
102.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.243037146038711

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl propanoate

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
0.9798921433333334

> <ALOGPS_LOGS>
-0.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.029072049330353

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
26.7883

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl propionate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f55dcde9188>

HMDB0030058
     RDKit          3D
Ethyl propionate
 17 16  0  0  0  0  0  0  0  0999 V2000
    2.6464   -0.1145    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5835    0.5966   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.6074   -0.0784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3855   -0.5370    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -1.6263   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -0.3222    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    0.2057   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028   -1.0337   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -0.3250    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710    0.5380    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911    1.6484   -0.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.1336   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.2750    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5450    0.4350    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4671   -0.2404   -1.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.3265   -0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7183   -0.0171    0.1159 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  6 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
M  END
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PDB for #<Metabolite:0x00007f55dcde9188>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.656   2.915   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.990   3.685   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -5.323   2.915   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -6.657   3.685   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.991   2.915   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.325   3.685   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.657   5.225   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for #<Metabolite:0x00007f55dcde9188>

COMPND    HMDB0030058
HETATM    1  C1  UNL     1       2.646  -0.115   0.093  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.583   0.597  -0.693  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.338   0.607  -0.078  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.385  -0.537   0.217  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.113  -1.626  -0.093  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.688  -0.322   0.877  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.652   0.206  -0.177  1.00  0.00           C  
HETATM    8  H1  UNL     1       3.003  -1.034  -0.434  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.368  -0.325   1.134  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.571   0.538   0.115  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.891   1.648  -0.854  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.561   0.134  -1.713  1.00  0.00           H  
HETATM   13  H6  UNL     1      -2.100  -1.275   1.229  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.545   0.435   1.700  1.00  0.00           H  
HETATM   15  H8  UNL     1      -2.467  -0.240  -1.169  1.00  0.00           H  
HETATM   16  H9  UNL     1      -2.519   1.327  -0.268  1.00  0.00           H  
HETATM   17  H10 UNL     1      -3.718  -0.017   0.116  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   13   14
CONECT    7   15   16   17
END
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SMILES for #<Metabolite:0x00007f55dcde9188>

CCOC(=O)CC
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INCHI for #<Metabolite:0x00007f55dcde9188>

InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
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Synonyms
ValueSource
Ethyl N-propionateChEBI
Ethyl propanoateChEBI
Propionic acid ethyl esterChEBI
Ethyl N-propionic acidGenerator
Ethyl propanoic acidGenerator
Propionate ethyl esterGenerator
Ethyl propionic acidGenerator
Ethyl ester OF propanoic acidHMDB
EthylpropionateHMDB
FEMA 2456HMDB
Propanoic acid, ethyl esterHMDB
Propionic acid, ethyl esterHMDB
Molecular FormulaC5H10O2
Average Mass102.1317
Monoisotopic Mass102.068079564
IUPAC Nameethyl propanoate
Traditional Nameethyl propionate
CAS Registry Number105-37-3
SMILES
CCOC(=O)CC
InChI Identifier
InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
InChI KeyFKRCODPIKNYEAC-UHFFFAOYSA-N