Mesoxalic acid
PubChem CID: 10132
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| Compound Synonyms | Ketomalonic acid, MESOXALIC ACID, Oxomalonic acid, 2-Oxomalonic acid, 473-90-5, Mesoxalate, 2-oxopropanedioic acid, Oxopropanedioic acid, ALPHA-KETOMALONIC ACID, 2-Oxomalonsaeure, CCRIS 1453, Propanedioic acid, oxo-, EINECS 207-473-4, BRN 1754123, Mesoxalic acid, 8CI, UNII-62R514HE48, Propanedioic acid, oxo- (9CI), 62R514HE48, Ketomalonic acid, Mesoxalate, MESOXALIC ACID [MI], DTXSID3021649, CHEBI:30842, 3-03-00-01355 (Beilstein Handbook Reference), ketomalonate, alpha-ketomalonate, a-ketomalonic acid, a-KETOMALONate, SCHEMBL28953, DTXCID101649, Propanedioic acid, oxo-(9CI), AKOS006282599, DB03589, DB-352625, HY-114634, CS-0063624, NS00022212, C00830, Q2823289, F8881-6998, 207-473-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Dicarboxylic acids |
| Deep Smiles | O=CC=O)O))C=O)O |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Occurs in Medicago sativa (alfalfa). Tentatively identified in rhizosphere of sterile white mustard plants (Sinapis alba). Mesoxalic acid is found in cereals and cereal products, herbs and spices, and common pea. |
| Classyfire Subclass | Dicarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 130.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23368 |
| Iupac Name | 2-oxopropanedioic acid |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.7 |
| Superclass | Organic acids and derivatives |
| Subclass | Dicarboxylic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H2O5 |
| Inchi Key | XEEVLJKYYUVTRC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-Oxomalonic acid, 2-Oxopropanedioic acid, a-KETOMALONate, a-KETOMALONic acid, alpha-KETOMALONate, alpha-Ketomalonic acid, Ketomalonate, Ketomalonic acid, Mesoxalate, Mesoxalic acid, 8CI, Oxomalonate, Oxomalonic acid, Propanedioic acid, oxo- (9CI), α-ketomalonate, α-ketomalonic acid, ALPHA-KETOMALONIC ACID, Α-ketomalonate, Α-ketomalonic acid, Mesoxalic acid, 8ci, Propanedioic acid, oxo- (9ci), Mesoxalic acid, oxopropanedioic acid |
| Substituent Name | Keto acid, Dicarboxylic acid or derivatives, Alpha-keto acid, Alpha-hydroxy ketone, Ketone, Carboxylic acid, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | O=C(O)C(=O)C(=O)O |
| Compound Name | Mesoxalic acid |
| Kingdom | Organic compounds |
| Exact Mass | 117.99 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 117.99 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 118.04 |
| 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 |
| Inchi | InChI=1S/C3H2O5/c4-1(2(5)6)3(7)8/h(H,5,6)(H,7,8) |
| Smiles | C(=O)(C(=O)O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Dicarboxylic acids and derivatives |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Medicago Sativa (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all