Grundinformationen
- Standard-SMILES
O=C([O-])c1cc(=O)[nH]c(=O)[nH]1- InChIKey
PXQPEWDEAKTCGB-UHFFFAOYSA-M- Summenformel
- C5H3N2O4-
- Durchschnittliche Molmasse
- 155,09 g/mol
- Monoisotopische Masse
- 155,00983016
Überblick
Orotate is a pyrimidinecarboxylate anion. It has a role as a Saccharomyces cerevisiae metabolite and a human metabolite. It is functionally related to a uracil. It is a conjugate base of an orotic acid.
Namen und Bezeichner
- Bevorzugter Name
- 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, ion(1-)
- IUPAC
- 2,4-dioxo-1H-pyrimidine-6-carboxylate
- Englischer Name
- 2,6-dioxo-3H-pyrimidine-4-carboxylate
- Summenformel
- C5H3N2O4-
- Molmasse
- 0
Namen und Synonyme
orotate73-97-2CHEBI:30839RefChem:10715624-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, ion(1-)2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate2,4-dioxo-1H-pyrimidine-6-carboxylateDTXSID80363448PXQPEWDEAKTCGB-UHFFFAOYSA-MAG-G-93379Q27104157orotate anion
Weitere Namen anzeigen
2,6-dioxo-3H-pyrimidine-4-carboxylate
Datenbank-Bezeichner
- CAS
73-97-2- PubChem CID
- 1492348
- DTXSID
DTXSID80363448- ChEBI
CHEBI:30839- Nikkaji
- J239.667J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,8
- Polarare Oberfläche (TPSA)
- 98,3 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 0
- Schwere Atome
- 11
- Formalladung
- -1
- Komplexität
- 262
Experimentelle und physikochemische Eigenschaften
Collision Cross Section121.5 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
Sicherheit und Regulatorisches
Toxikologische Informationen
Health EffectsChronically high levels of orotic acid are associated with at least 4 inborn errors of metabolism including: Argininemia, Citrullinemia Type I, Purine nucleoside phosphorylase deficiency and Orotic Aciduria.
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Chemie und Industrie
Verwendung und Herstellung
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
Zugehörige Reaktionen
1
Verknüpfte Notizen
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