| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-09-30 22:45:48 UTC |
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| Update Date | 2020-05-21 16:28:59 UTC |
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| BMDB ID | BMDB0001426 |
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| Secondary Accession Numbers | |
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| Metabolite Identification |
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| Common Name | Formaldehyde |
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| Description | Formaldehydee, 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. |
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| Structure | |
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| Synonyms | | Value | Source |
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| Formaldehyd | ChEBI | | FORMALIN | ChEBI | | Methanal | ChEBI | | Methylene oxide | ChEBI | | Oxomethane | ChEBI | | Oxomethylene | ChEBI | | Hyperband | Kegg | | Formol | MeSH | | Methaldehyde | HMDB | | Methylene glycol | HMDB | | Aldeide formica | HMDB | | Fannoform | HMDB | | Formalina | HMDB | | Formaline | HMDB | | Formalith | HMDB | | Formic aldehyde | HMDB | | Paraform | HMDB |
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| Chemical Formula | CH2O |
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| Average Molecular Weight | 30.026 |
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| Monoisotopic Molecular Weight | 30.010564686 |
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| IUPAC Name | formaldehyde |
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| Traditional Name | formaldehyde |
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| CAS Registry Number | 50-00-0 |
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| SMILES | C=O |
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| InChI Identifier | InChI=1S/CH2O/c1-2/h1H2 |
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| InChI Key | WSFSSNUMVMOOMR-UHFFFAOYSA-N |
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| Chemical Taxonomy |
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| 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. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Carbonyl compounds |
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| Alternative Parents | |
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| Substituents | - Organic oxide
- Hydrocarbon derivative
- Carbonyl group
- Aliphatic acyclic compound
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| Molecular Framework | Aliphatic acyclic compounds |
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| External Descriptors | |
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| Ontology |
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| Status | Expected but not Quantified |
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| Origin | |
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| Biofunction | Not Available |
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| Application | Not Available |
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| Cellular locations | - Cytoplasm
- Lysosome
- Mitochondria
- Myelin sheath
- Peroxisome
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| Physical Properties |
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| State | Liquid |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | -92 °C | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | 400 mg/mL at 20 °C | Not Available | | LogP | 0.35 | HANSCH,C ET AL. (1995) |
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| Predicted Properties | |
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| Spectra |
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| Spectra | | Spectrum Type | Description | Splash Key | |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-001i-9000000000-2863df3346e6e0796248 | View in MoNA |
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| Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9000000000-793a330f9e6c7661e86d | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9000000000-793a330f9e6c7661e86d | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9000000000-793a330f9e6c7661e86d | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-9000000000-5ea4ad4bdb0565b737bb | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-5ea4ad4bdb0565b737bb | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-5ea4ad4bdb0565b737bb | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-9000000000-1534590d4d03d9b463f5 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-004i-9000000000-1534590d4d03d9b463f5 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9000000000-1534590d4d03d9b463f5 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-001i-9000000000-eaca5f454fe5238ba078 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-001i-9000000000-eaca5f454fe5238ba078 | View in MoNA |
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| Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001i-9000000000-eaca5f454fe5238ba078 | View in MoNA |
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| MS | Mass Spectrum (Electron Ionization) | splash10-004i-9000000000-58b4df664ee160d1f943 | View in MoNA |
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| 1D NMR | 1H NMR Spectrum (1D, 300 MHz, TMS, experimental) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, D2O, experimental) | Not Available | View in JSpectraViewer |
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| 1D NMR | 13C NMR Spectrum (1D, D2O, experimental) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Not Available | View in JSpectraViewer |
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| 2D NMR | [1H, 1H]-TOCSY. Unexported temporarily by An Chi on Oct 15, 2021 until json or nmrML file is generated. 2D NMR Spectrum (experimental) | Not Available | View in JSpectraViewer |
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