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Record Information
Version1.0
Creation Date2016-09-30 22:45:48 UTC
Update Date2020-05-21 16:28:59 UTC
BMDB IDBMDB0001426
Secondary Accession Numbers
  • BMDB01426
Metabolite Identification
Common NameFormaldehyde
DescriptionFormaldehydee, also known as formaldehyde or formaldehyde, belongs to the class of organic compounds known as carbonyl compounds. These are organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group. Formaldehydee exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. Formaldehydee exists in all living species, ranging from bacteria to humans. Formaldehydee participates in a number of enzymatic reactions, within cattle. In particular, Paraxanthine and formaldehydee can be biosynthesized from caffeine through its interaction with the enzyme cytochrome P450 1A2. In addition, Theobromine and formaldehydee can be biosynthesized from caffeine; which is catalyzed by the enzymes cytochrome P450 1A2 and cytochrome P450 2E1. In cattle, formaldehydee is involved in the metabolic pathway called the caffeine metabolism pathway. Formaldehydee is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound.
Structure
Thumb
Synonyms
ValueSource
FormaldehydChEBI
FORMALINChEBI
MethanalChEBI
Methylene oxideChEBI
OxomethaneChEBI
OxomethyleneChEBI
HyperbandKegg
MethaldehydeHMDB
Methylene glycolHMDB
Aldeide formicaHMDB
FannoformHMDB
FormalinaHMDB
FormalineHMDB
FormalithHMDB
Formic aldehydeHMDB
FormolHMDB
ParaformHMDB
Chemical FormulaCH2O
Average Molecular Weight30.026
Monoisotopic Molecular Weight30.010564686
IUPAC Nameformaldehyde
Traditional Nameformaldehyde
CAS Registry Number50-00-0
SMILES
C=O
InChI Identifier
InChI=1S/CH2O/c1-2/h1H2
InChI KeyWSFSSNUMVMOOMR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as carbonyl compounds. These are organic compounds containing a carbonyl group, with the general structure RC(=O)R', where R=organyl, R'=H, N, O, organyl group or halide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCarbonyl compounds
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Lysosome
  • Mitochondria
  • Myelin sheath
  • Peroxisome
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point-92 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility400 mg/mL at 20 °CNot Available
LogP0.35HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP-0.68ALOGPS
logP-0.47ChemAxon
logS0.82ALOGPS
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity6.31 m³·mol⁻¹ChemAxon
Polarizability2.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-2863df3346e6e0796248View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-9000000000-793a330f9e6c7661e86dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-9000000000-793a330f9e6c7661e86dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-9000000000-793a330f9e6c7661e86dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9000000000-5ea4ad4bdb0565b737bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-9000000000-5ea4ad4bdb0565b737bbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-5ea4ad4bdb0565b737bbView in MoNA
MSMass Spectrum (Electron Ionization)splash10-004i-9000000000-58b4df664ee160d1f943View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
2D NMR[1H,1H] 2D NMR SpectrumNot AvailableView in JSpectraViewer
Biological Properties
Cellular Locations
  • Cytoplasm
  • Lysosome
  • Mitochondria
  • Myelin sheath
  • Peroxisome
Biospecimen Locations
  • Adipose Tissue
  • Adrenal Cortex
  • Adrenal Gland
  • Adrenal Medulla
  • Bladder
  • Bone Marrow
  • Brain
  • Epidermis
  • Fibroblasts
  • Intestine
  • Kidney
  • Liver
  • Lung
  • Neuron
  • Ovary
  • Pancreas
  • Placenta
  • Platelet
  • Prostate Tissue
  • Skeletal Muscle
  • Testis
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Adipose TissueExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
Adrenal CortexExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
Adrenal GlandExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
Adrenal MedullaExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
BladderExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
Bone MarrowExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
BrainExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
EpidermisExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
FibroblastsExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
IntestineExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
KidneyExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
LiverExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
LungExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
NeuronExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
OvaryExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
PancreasExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
PlacentaExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
PlateletExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
Prostate TissueExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
Skeletal MuscleExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
TestisExpected but not QuantifiedNot ApplicableNot SpecifiedNot SpecifiedNormal
  • Not Applicable
details
Abnormal Concentrations
Not Available
HMDB IDHMDB0001426
DrugBank IDDB03843
Phenol Explorer Compound IDNot Available
FooDB IDFDB009445
KNApSAcK IDNot Available
Chemspider ID692
KEGG Compound IDC00067
BioCyc IDFORMALDEHYDE
BiGG ID33726
Wikipedia LinkFormaldehyde
METLIN ID3198
PubChem Compound712
PDB IDNot Available
ChEBI ID16842
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

General function:
Amino acid transport and metabolism
Specific function:
Metabolizes sarcosine, L-pipecolic acid and L-proline.
Gene Name:
PIPOX
Uniprot ID:
Q29RU9
Molecular weight:
43820.0
General function:
Not Available
Specific function:
Decreases the sensitivity of PDP1 to magnesium ions, and this inhibition is reversed by the polyamine spermine.
Gene Name:
PDPR
Uniprot ID:
O46504
Molecular weight:
98857.0
Reactions
Dimethylglycine + Water → Formaldehyde + Sarcosinedetails
Sarcosine + Water → Formaldehyde + Glycinedetails