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Orotate
Orotate synonyms
Orotonsan; Uracil-6-carbosaeure; OROTIC ACID; 1,2,3,6-Tetrahydro-2,6-dioxopyrimidin-4-carbonsaeure; Oropur; Orotate; Orotyl; Acido orotico [Spanish]; Vitamin B13; Acidum oroticum [Latin]; 2,6-Dihydroxy-4-pyrimidinecarboxylic acid
Molecular Formula: C5 H4 N2 O4
Natural Isotopic Abundance Mass: 156.0962600000
Mono-Isotopic Molecular Masses:
- C12N14: 156.017106627
- C13N14: 161.033880816
- C12N15: 158.011176414
- C13N15: 163.0279506026
InChI String: InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
canonical SMILES: C1=C(NC(=O)NC1=O)C(=O)O
IUPAC: IUPAC traditional: IUPAC openeye: IUPAC cas: IUPAC systematic
2,6-dioxo-3H-pyrimidine-4-carboxylic acid
PubChem Compound (CID): 967
KEGG: Compound ID C00295
CAS Registry IDs: 65-86-1 6784-70-9
PDB Chemical Component ORO
Miscellaneous Databases and IDs: ChemIDplus 000065861 EINECS 200-619-8 CCRIS 3929 HSDB 6377
Reference data were obtained primarily from the PubChem database.
Three dimensional molecular rendering uses Jmol.
Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773