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Showing metabocard for N-Ethylacetamide (HMDB0031215)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:39 UTC
Update Date2023-02-21 17:20:04 UTC
HMDB IDHMDB0031215
Secondary Accession Numbers
  • HMDB31215
Metabolite Identification
Common NameN-Ethylacetamide
DescriptionN-Ethylacetamide, also known as acetamidoethane or acetoethylamide, belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group). N-Ethylacetamide is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on N-Ethylacetamide.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031215 (N-Ethylacetamide)

  Mrv0541 02241220322D          

  6  5  0  0  0  0            999 V2000
   -1.1089   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    0.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    0.6159    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
  4  6  2  0  0  0  0
M  END
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3D MOL for HMDB0031215 (N-Ethylacetamide)

HMDB0031215
     RDKit          3D
N-Ethylacetamide
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.2266   -0.2225    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566   -0.0808   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -0.1862    0.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -0.0840   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -0.1972   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.1018   -2.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -0.7639    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    0.7626    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068   -0.8554    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    0.8734   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -0.9202   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.3389    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.7460    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -0.3770   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548   -1.0371    0.5023 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  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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3D SDF for HMDB0031215 (N-Ethylacetamide)

  Mrv0541 02241220322D          

  6  5  0  0  0  0            999 V2000
   -1.1089   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    0.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    0.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    0.6159    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
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031215

> <DATABASE_NAME>
hmdb

> <SMILES>
CCNC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)

> <INCHI_KEY>
PMDCZENCAXMSOU-UHFFFAOYSA-N

> <FORMULA>
C4H9NO

> <MOLECULAR_WEIGHT>
87.1204

> <EXACT_MASS>
87.068413915

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.738659418426266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethylacetamide

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-0.44980430766666646

> <ALOGPS_LOGS>
0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.45794535941843

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9159413010486391

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
24.111200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetamide, N-ethyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031215 (N-Ethylacetamide)

HMDB0031215
     RDKit          3D
N-Ethylacetamide
 15 14  0  0  0  0  0  0  0  0999 V2000
   -2.2266   -0.2225    0.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2566   -0.0808   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -0.1862    0.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893   -0.0840   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782   -0.1972   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0266    0.1018   -2.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7451   -0.7639    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    0.7626    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068   -0.8554    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320    0.8734   -0.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -0.9202   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802   -0.3389    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.7460    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3212   -0.3770   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548   -1.0371    0.5023 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  1  0
  4  6  2  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
M  END
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PDB for HMDB0031215 (N-Ethylacetamide)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -2.070  -1.150   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.917   0.383   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.690   1.150   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.690   0.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.690  -1.150   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.070   1.150   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0031215 (N-Ethylacetamide)

COMPND    HMDB0031215
HETATM    1  C1  UNL     1      -2.227  -0.222   0.816  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.257  -0.081  -0.334  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.113  -0.186   0.136  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.189  -0.084  -0.763  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.578  -0.197  -0.244  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.027   0.102  -2.007  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.745  -0.764   1.681  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.629   0.763   1.144  1.00  0.00           H  
HETATM    9  H3  UNL     1      -3.107  -0.855   0.536  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.432   0.873  -0.870  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.448  -0.920  -1.031  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.280  -0.339   1.151  1.00  0.00           H  
HETATM   13  H7  UNL     1       2.780   0.746   0.320  1.00  0.00           H  
HETATM   14  H8  UNL     1       3.321  -0.377  -1.039  1.00  0.00           H  
HETATM   15  H9  UNL     1       2.555  -1.037   0.502  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3   10   11
CONECT    3    4   12
CONECT    4    5    6    6
CONECT    5   13   14   15
END
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SMILES for HMDB0031215 (N-Ethylacetamide)

CCNC(C)=O
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INCHI for HMDB0031215 (N-Ethylacetamide)

InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
AcetamidoethaneChEBI
AcetoethylamideChEBI
EthylacetamideChEBI
N-AcetylethylamineHMDB
N-AethylacetamidHMDB
N-Ethyl-acetamideHMDB
N-EthylethanamideHMDB
Chemical FormulaC4H9NO
Average Molecular Weight87.1204
Monoisotopic Molecular Weight87.068413915
IUPAC NameN-ethylacetamide
Traditional Nameacetamide, N-ethyl-
CAS Registry Number625-50-3
SMILES
CCNC(C)=O
InChI Identifier
InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)
InChI KeyPMDCZENCAXMSOU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboximidic acids. These are organic acids with the general formula RC(=N)-OH (R=H, organic group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassCarboximidic acids
Direct ParentCarboximidic acids
Alternative Parents
Substituents
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point205.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility189200 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.520 (est)The Good Scents Company Information System
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 IDFDB003238
KNApSAcK IDNot Available
Chemspider ID11752
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12253
PDB IDNot Available
ChEBI ID87370
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1266601
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .