Showing metabocard for Formaldehyde (MMDBc0000194)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:39:18 UTC
Update Date2022-08-31 00:00:32 UTC
Metabolite IDMMDBc0000194
Metabolite Identification
Common NameFormaldehyde
DescriptionFormaldehyde is a highly reactive aldehyde gas formed by oxidation or incomplete combustion of hydrocarbons. In solution, it has a wide range of uses: in the manufacture of resins and textiles, as a disinfectant, and as a laboratory fixative or preservative. Formaldehyde solution (formalin) is considered a hazardous compound, and its vapor toxic. (From Reynolds, Martindale The Extra Pharmacopoeia, 30th ed, p717) -- Pubchem; The chemical compound formaldehyde (also known as methanal), is a gas with a pungent smell. It is the simplest aldehyde. Its chemical formula is H2CO. Formaldehyde was first synthesized by the Russian chemist Aleksandr Butlerov in 1859 but was conclusively identified by August Wilhelm van Hofmann in 1867. Although formaldehyde is a gas at room temperature, it is readily soluble in water, and it is most commonly sold as a 37% solution in water called by trade names such as formalin or formol. In water, formaldehyde polymerizes, and formalin actually contains very little formaldehyde in the form of H2CO monomer. Usually, these solutions contain a few percent methanol to limit the extent of polymerization. Formaldehyde exhibits most of the general chemical properties of the aldehydes, except that is generally more reactive than other aldehydes. Formaldehyde is a potent electrophile. It can participate in electrophilic aromatic substitution reactions with aromatic compounds and can undergo electrophilic addition reactions with alkenes. In the presence of basic catalysts, formaldehyde undergoes a Cannizaro reaction to produce formic acid and methanol. Because formaldehyde resins are used in many construction materials, including plywood, carpet, and spray-on insulating foams, and because these resins slowly give off formaldehyde over time, formaldehyde is one of the more common indoor air pollutants. At concentrations above 0.1 mg/kg in air, inhaled formaldehyde can irritate the eyes and mucous membranes, resulting in watery eyes, headache, a burning sensation in the throat, and difficulty breathing. -- Wikipedia .
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f5a94b00838>


  Mrv1652305271900122D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f5a94b00838>

HMDB0001426
     RDKit          3D
Formaldehyde
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.0391   -0.0029    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -0.1576   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -0.8490    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    1.0095    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  END
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3D SDF for #<Metabolite:0x00007f5a94b00838>


  Mrv1652305271900122D          

  2  1  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000194

> <DATABASE_NAME>
MIME

> <SMILES>
C=O

> <INCHI_IDENTIFIER>
InChI=1S/CH2O/c1-2/h1H2

> <INCHI_KEY>
WSFSSNUMVMOOMR-UHFFFAOYSA-N

> <FORMULA>
CH2O

> <MOLECULAR_WEIGHT>
30.026

> <EXACT_MASS>
30.010564686

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
2.578047880261086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
formaldehyde

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-0.46697540866666665

> <ALOGPS_LOGS>
0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.091396818575825

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
6.3069999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f5a94b00838>

HMDB0001426
     RDKit          3D
Formaldehyde
  4  3  0  0  0  0  0  0  0  0999 V2000
   -0.0391   -0.0029    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666   -0.1576   -0.0965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -0.8490    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274    1.0095    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  1  4  1  0
M  END
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PDB for #<Metabolite:0x00007f5a94b00838>

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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for #<Metabolite:0x00007f5a94b00838>

COMPND    HMDB0001426
HETATM    1  C1  UNL     1      -0.039  -0.003   0.003  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.167  -0.158  -0.096  1.00  0.00           O  
HETATM    3  H1  UNL     1      -0.700  -0.849   0.062  1.00  0.00           H  
HETATM    4  H2  UNL     1      -0.427   1.010   0.031  1.00  0.00           H  
CONECT    1    2    2    3    4
END
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SMILES for #<Metabolite:0x00007f5a94b00838>

C=O
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INCHI for #<Metabolite:0x00007f5a94b00838>

InChI=1S/CH2O/c1-2/h1H2
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Synonyms
ValueSource
FormaldehydChEBI
FORMALINChEBI
MethanalChEBI
Methylene oxideChEBI
OxomethaneChEBI
OxomethyleneChEBI
HyperbandKegg
FormolMeSH
MethaldehydeHMDB
Methylene glycolHMDB
Aldeide formicaHMDB
FannoformHMDB
FormalinaHMDB
FormalineHMDB
FormalithHMDB
Formic aldehydeHMDB
ParaformHMDB
Molecular FormulaCH2O
Average Mass30.026
Monoisotopic Mass30.010564686
IUPAC Nameformaldehyde
Traditional Nameformaldehyde
CAS Registry Number50-00-0
SMILES
C=O
InChI Identifier
InChI=1S/CH2O/c1-2/h1H2
InChI KeyWSFSSNUMVMOOMR-UHFFFAOYSA-N