Showing metabocard for Acetamide (MMDBc0033544)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:52:57 UTC
Update Date2024-10-09 16:24:22 UTC
Metabolite IDMMDBc0033544
Metabolite Identification
Common NameAcetamide
DescriptionAcetamide is found in red beetroot. Acetamide (or acetic acid amide or ethanamide), CH3CONH2, the amide of acetic acid, is a white crystalline solid in pure form. It is produced by dehydrating ammonium acetate
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f9253c85900>


  Mrv1652303252018052D          

  4  3  0  0  0  0            999 V2000
    1.3332   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.6187    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
  2  4  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9253c85900>

HMDB0031645
     RDKit          3D
Acetamide
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.1413   -0.0975   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    0.5224    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -0.2712   -0.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    1.7583    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    0.5109   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -1.1045   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   -0.2006    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.0071    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -1.1108   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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3D SDF for #<Metabolite:0x00007f9253c85900>


  Mrv1652303252018052D          

  4  3  0  0  0  0            999 V2000
    1.3332   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.6187    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
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033544

> <DATABASE_NAME>
MIME

> <SMILES>
CC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)

> <INCHI_KEY>
DLFVBJFMPXGRIB-UHFFFAOYSA-N

> <FORMULA>
C2H5NO

> <MOLECULAR_WEIGHT>
59.0672

> <EXACT_MASS>
59.037113787

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.756158253961428

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetamide

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-1.030288328

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.74512898335727

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4048213434597656

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
14.4659

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f9253c85900>

HMDB0031645
     RDKit          3D
Acetamide
  9  8  0  0  0  0  0  0  0  0999 V2000
   -1.1413   -0.0975   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    0.5224    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789   -0.2712   -0.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    1.7583    0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7986    0.5109   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0364   -1.1045   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817   -0.2006    0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2324   -0.0071    0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -1.1108   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  1  5  1  0
  1  6  1  0
  1  7  1  0
  3  8  1  0
  3  9  1  0
M  END
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PDB for #<Metabolite:0x00007f9253c85900>

HEADER    PROTEIN                                 25-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-20         0                                  
HETATM    1  C   UNK     0       2.489  -1.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.155  -0.385   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.179  -1.155   0.000  0.00  0.00           N+0
HETATM    4  O   UNK     0       1.155   1.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for #<Metabolite:0x00007f9253c85900>

COMPND    HMDB0031645
HETATM    1  C1  UNL     1      -1.141  -0.098  -0.012  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.207   0.522   0.105  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.379  -0.271  -0.045  1.00  0.00           N  
HETATM    4  O1  UNL     1       0.315   1.758   0.338  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.799   0.511  -0.694  1.00  0.00           H  
HETATM    6  H2  UNL     1      -1.036  -1.105  -0.507  1.00  0.00           H  
HETATM    7  H3  UNL     1      -1.582  -0.201   0.993  1.00  0.00           H  
HETATM    8  H4  UNL     1       2.232  -0.007   0.485  1.00  0.00           H  
HETATM    9  H5  UNL     1       1.424  -1.111  -0.664  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4    4
CONECT    3    8    9
END
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SMILES for #<Metabolite:0x00007f9253c85900>

CC(N)=O
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INCHI for #<Metabolite:0x00007f9253c85900>

InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
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Synonyms
ValueSource
AcetamidChEBI
Acetic acid amideChEBI
AzetamidChEBI
CH3CONH2ChEBI
EssigsaeureamidChEBI
EthanamidChEBI
EthanamideChEBI
MethanecarboxamideChEBI
Acetate amideGenerator
Acetimidic acidHMDB
ACMHMDB
Amid kyseliny octoveHMDB
Acetamide, monosodium saltMeSH, HMDB
Molecular FormulaC2H5NO
Average Mass59.0672
Monoisotopic Mass59.037113787
IUPAC Nameacetamide
Traditional Nameacetamide
CAS Registry Number60-35-5
SMILES
CC(N)=O
InChI Identifier
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)
InChI KeyDLFVBJFMPXGRIB-UHFFFAOYSA-N