Showing metabocard for Formamide (MMDBc0047973)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-24 00:20:09 UTC
Update Date2024-10-07 02:29:12 UTC
Metabolite IDMMDBc0047973
Metabolite Identification
Common NameFormamide
DescriptionFormamide, also known as methanamide or ameisensaeureamid, 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). Formamide, in its pure state, has been used as an alternative solvent for the electrostatic self-assembly of polymer nanofilms. Formamide exists in all living organisms, ranging from bacteria to humans. Formamide has been detected, but not quantified in several different foods, such as hyssops, rose hips, asian pears, brassicas, and green bell peppers. It has been used as a softener for paper and fiber. Inhalation of large amounts of formamide vapor may require medical attention. In the past, formamide was produced by treating formic acid with ammonia, which produces ammonium formate, which in turn yields formamide upon heating:HCOOH + NH3 → HCOO−NH+4HCOO−NH+4 → HCONH2 + H2O. Formamide is also generated by aminolysis of ethyl formate: HCOOCH2CH3 + NH3 → HCONH2 + CH3CH2OH. The current industrial process for the manufacture of formamide involves either the carbonylation of ammonia: CO + NH3 → HCONH2. An alternative two-stage process involves the ammonolysis of methyl formate, which is formed from carbon monoxide and methanol: CO + CH3OH → HCOOCH3HCO2CH3 + NH3 → HCONH2 + CH3OH. Formamide is used in the industrial production of hydrogen cyanide. Formamide has been shown to exhibit hematoxicity in animals and is considered hazardous by prolonged exposure through inhalation, oral intake and dermal absorption.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f46e5df8fa8>


  Mrv1652305271900122D          

  3  2  0  0  0  0            999 V2000
    0.0000    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.1366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f46e5df8fa8>

HMDB0001536
     RDKit          3D
Formamide
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.7029   -0.1101    0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    0.0647   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    1.0055    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.3531   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -0.7155    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.5977   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
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3D SDF for #<Metabolite:0x00007f46e5df8fa8>


  Mrv1652305271900122D          

  3  2  0  0  0  0            999 V2000
    0.0000    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.1366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047973

> <DATABASE_NAME>
MIME

> <SMILES>
NC=O

> <INCHI_IDENTIFIER>
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)

> <INCHI_KEY>
ZHNUHDYFZUAESO-UHFFFAOYSA-N

> <FORMULA>
CH3NO

> <MOLECULAR_WEIGHT>
45.0406

> <EXACT_MASS>
45.021463723

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
3.8305683658358256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
formamide

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-1.078987036

> <ALOGPS_LOGS>
1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.669309876522544

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7073040777793448

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
9.975399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for #<Metabolite:0x00007f46e5df8fa8>

HMDB0001536
     RDKit          3D
Formamide
  6  5  0  0  0  0  0  0  0  0999 V2000
    0.7029   -0.1101    0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672    0.0647   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767    1.0055    0.3895 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.3531   -0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -0.7155    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.5977   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  1  4  1  0
  1  5  1  0
  2  6  1  0
M  END
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PDB for #<Metabolite:0x00007f46e5df8fa8>

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       0.000   0.517   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.332  -0.255   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0      -1.332  -0.255   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END
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3D PDB for #<Metabolite:0x00007f46e5df8fa8>

COMPND    HMDB0001536
HETATM    1  N1  UNL     1       0.703  -0.110   0.144  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.667   0.065  -0.186  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.277   1.005   0.390  1.00  0.00           O  
HETATM    4  H1  UNL     1       1.444   0.353  -0.415  1.00  0.00           H  
HETATM    5  H2  UNL     1       0.904  -0.715   0.960  1.00  0.00           H  
HETATM    6  H3  UNL     1      -1.107  -0.598  -0.893  1.00  0.00           H  
CONECT    1    2    4    5
CONECT    2    3    3    6
END
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SMILES for #<Metabolite:0x00007f46e5df8fa8>

NC=O
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INCHI for #<Metabolite:0x00007f46e5df8fa8>

InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)
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Synonyms
ValueSource
AmeisensaeureamidChEBI
CarbamaldehydeChEBI
FormamidChEBI
Formimidic acidChEBI
MethanamidChEBI
MethanamideChEBI
FormimidateGenerator
Molecular FormulaCH3NO
Average Mass45.0406
Monoisotopic Mass45.021463723
IUPAC Nameformamide
Traditional Nameformamide
CAS Registry NumberNot Available
SMILES
NC=O
InChI Identifier
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)
InChI KeyZHNUHDYFZUAESO-UHFFFAOYSA-N