Pyruvaldehyde
PubChem CID: 880
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| Compound Synonyms | methylglyoxal, pyruvaldehyde, 2-Oxopropanal, pyruvic aldehyde, 78-98-8, acetylformaldehyde, Acetylformyl, Propanal, 2-oxo-, 2-Ketopropionaldehyde, METHYL GLYOXAL, Propanedione, Propanolone, 2-Oxopropionaldehyde, Pyroracemic aldehyde, alpha-Ketopropionaldehyde, 1-Ketopropionaldehyde, Glyoxal, methyl, Propionaldehyde, 2-keto, Propionaldehyde, 2-oxo-, 1,2-Propanedione, Acetalformaldehyde, FEMA No. 2969, 2-oxo-Propionaldehyde, CH3COCHO, acetyl formaldehyde, .alpha.-Ketopropionaldehyde, alpha-Ketopropionic aldehyde, NSC 79019, pyruvicaldehyde, CCRIS 1741, methyl-glyoxal, NSC 626580, CHEBI:17158, 2-oxo-propanal, MFCD00006960, NSC-79019, METHYLGLYOXAL [MI], 722KLD7415, NSC-626580, METHYLGLYOXAL [IARC], PYRUVALDEHYDE [FHFI], METHYLGLYOXAL [WHO-DD], 2-oxopropanal, 40% in water, DTXSID0021628, NSC626580, NSC-337790, Pyruvoyl Group, METHYLGLYOXAL (IARC), oxopropanal, Pyruvaldehyde (35% w/w aqueous), Aldehyde, Pyruvic, 51252-84-7, EINECS 201-164-8, NSC 337790, BRN 0906750, 2Oxopropanal, Ethanol Ketone, UNII-722KLD7415, HSDB 7510, Propanal, 2oxo, Ketopropionaldehyde, 2Oxopropionaldehyde, 1Ketopropionaldehyde, 2Ketopropionaldehyde, Propionaldehyde, 2oxo, Pyruvaldehyde (8CI), alphaKetopropionaldehyde, 2-keto Propionaldehyde, Propionaldehyde, 2keto, alphaKetopropionic aldehyde, Epitope ID:143620, WLN: VHV1, EC 201-164-8, 4-01-00-03631 (Beilstein Handbook Reference), Propanal, 2-oxo- (9CI), Pyruvic aldehyde Methylglyoxal, METHYL GLYOXAL [HSDB], Pyruvaldehyde, 40% in water, CHEMBL170721, DTXCID101628, GTPL6303, NSC79019, STR03080, Tox21_303931, NSC133492, NSC133493, Pyruvaldehyde, 35% aqueous solution, Pyruvaldehyde, 40% aqueous solution, AKOS000119318, AB00820, DB03587, FP33211, HY-W020014, NSC-133492, NSC-133493, CAS-78-98-8, Pyruvaldehyde (35per cent w/w aqueous), NCGC00356972-01, BP-20618, CS-0031856, NS00005494, EN300-21293, C00546, Q903881, 194597AC-5BFC-42EA-B6C8-DA2E5FAA13AF, F0001-2060, Z104495190, Pyruvic aldehyde - Technical grade, 35-45% w/w aqueous solution, 201-164-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes, Oxygenated hydrocarbons |
| Deep Smiles | O=CC=O)C |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Methylglyoxal, also known as 2-ketopropionaldehyde or 2-oxopropanal, is a member of the class of compounds known as alpha ketoaldehydes. Alpha ketoaldehydes are organic compounds containing an aldehyde substituted with a keto group on the adjacent carbon. Methylglyoxal is soluble (in water) and an extremely weak acidic compound (based on its pKa). Methylglyoxal can be found in a number of food items such as shiitake, yellow zucchini, roman camomile, and carob, which makes methylglyoxal a potential biomarker for the consumption of these food products. Methylglyoxal can be found primarily in blood and urine, as well as throughout most human tissues. Methylglyoxal exists in all living species, ranging from bacteria to humans. In humans, methylglyoxal is involved in few metabolic pathways, which include glycine and serine metabolism, pyruvaldehyde degradation, pyruvate metabolism, and spermidine and spermine biosynthesis. Methylglyoxal is also involved in several metabolic disorders, some of which include hyperglycinemia, non-ketotic, pyruvate kinase deficiency, non ketotic hyperglycinemia, and pyruvate decarboxylase E1 component deficiency (PDHE1 deficiency). Moreover, methylglyoxal is found to be associated with diabetes mellitus type 2. Methylglyoxal, also called pyruvaldehyde or 2-oxopropanal, is the organic compound with the formula CH3C(O)CHO. Gaseous methylglyoxal has two carbonyl groups, an aldehyde and a ketone but in the presence of water, it exists as hydrates and oligomers. It is a reduced derivative of pyruvic acid . |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 55.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P15121, P27338, P21397, P19835, P19801, Q9UBQ7, Q04760, Q16853, O75106, Q8NBN7, O60218, P09467 |
| Iupac Name | 2-oxopropanal |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AIJULSRZWUXGPQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 1,2-Propanedione, 2-Ketopropionaldehyde, 2-Oxopropanal, 2-Oxopropionaldehyde, Acetylformaldehyde, Acetylformyl, alpha-Ketopropionaldehyde, CH3COCHO, Pyruvic aldehyde, a-Ketopropionaldehyde, Α-ketopropionaldehyde, 1-Ketopropionaldehyde, 2-Keto propionaldehyde, 2-oxo-Propionaldehyde, Ketopropionaldehyde, Methylglyoxal, Propanedione, Propanolone, Pyroracemic aldehyde, Aldehyde, pyruvic, Oxopropanal, APC CPD, 7-Ethyl-10-(4-N-(5-aminopentanoic acid)-1-piperidino)carbonyloxycamptothecin, methylglyoxal |
| Esol Class | Highly soluble |
| Functional Groups | CC(=O)C=O |
| Compound Name | Pyruvaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 72.0211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 72.0211 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 72.06 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | 0.024909400000000026 |
| Inchi | InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3 |
| Smiles | CC(=O)C=O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alpha ketoaldehydes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/19646056 - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18680302 - 4. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all