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Showing metabocard for Ethyl formate (HMDB0031229)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:44 UTC
Update Date2023-02-21 17:20:07 UTC
HMDB IDHMDB0031229
Secondary Accession Numbers
  • HMDB31229
Metabolite Identification
Common NameEthyl formate
DescriptionEthyl formate, also known as areginal or ethyl methanoate, 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 formate is an alcohol, bitter, and cognac tasting compound. Ethyl formate has been detected, but not quantified, in several different foods, such as citrus, pineapples, apples, fruits, and pomes. This could make ethyl formate a potential biomarker for the consumption of these foods. It occurs naturally in the body of ants and in the stingers of bees. Ethyl formate has the characteristic smell of rum and is also partially responsible for the flavor of raspberries. The U.S. National Institute for Occupational Safety and Health (NIOSH) also considers a time-weighted average of 100 ppm over an eight-hour period as the recommended exposure limit. Ethyl formate is an ester formed when ethanol (an alcohol) reacts with formic acid (a carboxylic acid). According to the U.S Occupational Safety and Health Administration (OSHA), ethyl formate can irritate eyes, skin, mucous membranes, and the respiratory system of humans and other animals; it is also a central nervous system depressant. Ethyl formate has been identified in dust clouds in an area of the Milky Way galaxy called Sagittarius B2 and it is among 50 molecular species identified using the 30 metre IRAM radiotelescope. In industry, it is used as a solvent for cellulose nitrate, cellulose acetate, oils, and greases.
Structure
Data?1677000007
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031229 (Ethyl formate)

  Mrv1652305271900112D          

  5  4  0  0  0  0            999 V2000
   -4.3537    3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    3.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246    3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    4.5378    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
  1  5  2  0  0  0  0
M  END
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3D MOL for HMDB0031229 (Ethyl formate)

HMDB0031229
     RDKit          3D
Ethyl formate
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.1516    0.3383   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -0.6626    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -0.0934    0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    0.2814   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    0.1002   -1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    1.1733   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    0.8010    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -0.1369   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -0.9191    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -1.6029   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.7207    0.1489 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
M  END
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3D SDF for HMDB0031229 (Ethyl formate)

  Mrv1652305271900112D          

  5  4  0  0  0  0            999 V2000
   -4.3537    3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    3.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9246    3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    4.5378    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
  1  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031229

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3

> <INCHI_KEY>
WBJINCZRORDGAQ-UHFFFAOYSA-N

> <FORMULA>
C3H6O2

> <MOLECULAR_WEIGHT>
74.0785

> <EXACT_MASS>
74.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
7.320130895070666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl formate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.23065758833333322

> <ALOGPS_LOGS>
0.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.815865490869983

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
17.670900000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl formate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031229 (Ethyl formate)

HMDB0031229
     RDKit          3D
Ethyl formate
 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.1516    0.3383   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -0.6626    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -0.0934    0.8863 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716    0.2814   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679    0.1002   -1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720    1.1733   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    0.8010    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5851   -0.1369   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -0.9191    1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712   -1.6029   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.7207    0.1489 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
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
M  END
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PDB for HMDB0031229 (Ethyl formate)

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      -8.127   6.931   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.793   6.160   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.459   6.931   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.126   6.160   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.127   8.471   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    1                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031229 (Ethyl formate)

COMPND    HMDB0031229
HETATM    1  C1  UNL     1      -1.152   0.338  -0.287  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.399  -0.663   0.555  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.851  -0.093   0.886  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.772   0.281  -0.059  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.468   0.100  -1.262  1.00  0.00           O  
HETATM    6  H1  UNL     1      -0.472   1.173  -0.543  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.950   0.801   0.346  1.00  0.00           H  
HETATM    8  H3  UNL     1      -1.585  -0.137  -1.194  1.00  0.00           H  
HETATM    9  H4  UNL     1      -1.000  -0.919   1.442  1.00  0.00           H  
HETATM   10  H5  UNL     1      -0.271  -1.603  -0.033  1.00  0.00           H  
HETATM   11  H6  UNL     1       2.739   0.721   0.149  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4
CONECT    4    5    5   11
END
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SMILES for HMDB0031229 (Ethyl formate)

CCOC=O
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INCHI for HMDB0031229 (Ethyl formate)

InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaC3H6O2
Average Molecular Weight74.0785
Monoisotopic Molecular Weight74.036779436
IUPAC Nameethyl formate
Traditional Nameethyl formate
CAS Registry Number109-94-4
SMILES
CCOC=O
InChI Identifier
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
InChI KeyWBJINCZRORDGAQ-UHFFFAOYSA-N
Chemical Taxonomy
Description 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).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-80.5 °CNot Available
Boiling Point52.00 to 54.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility88.2 mg/mL at 25 °CNot Available
LogP0.23Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003253
KNApSAcK IDC00050447
Chemspider ID7734
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthyl_formate
METLIN IDNot Available
PubChem Compound8025
PDB IDNot Available
ChEBI ID52342
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015051
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .