基本情報
- CAS
73-97-2- 標準SMILES
O=C([O-])c1cc(=O)[nH]c(=O)[nH]1- InChIKey
PXQPEWDEAKTCGB-UHFFFAOYSA-M- 分子式
- C5H3N2O4-
- 平均分子量
- 155.09 g/mol
- 単同位体質量
- 155.00983016
概要
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.
名称と識別子
- 優先名称
- 4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-, ion(1-)
- IUPAC
- 2,4-dioxo-1H-pyrimidine-6-carboxylate
- 英語名
- 2,6-dioxo-3H-pyrimidine-4-carboxylate
- 分子式
- C5H3N2O4-
- 分子量
- 0
名称と別名
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
名称をさらに表示
2,6-dioxo-3H-pyrimidine-4-carboxylate
データベース識別子
- CAS
73-97-2- PubChem CID
- 1492348
- DTXSID
DTXSID80363448- ChEBI
CHEBI:30839- Nikkaji
- J239.667J
物性
構造計算による物性
- XLogP
- -0.8
- 極性表面積
- 98.3 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 4
- 回転可能結合数
- 0
- 重原子数
- 11
- 形式電荷
- -1
- 複雑度
- 262
実験および物理化学的性質
Collision Cross Section121.5 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
安全と法規制
毒性情報
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).
化学と産業
用途と製造
UsesThis is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
関連反応
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化合物ノート
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