基本情報
- CAS
3715-10-4- 標準SMILES
NC(N)=NCCCC(=O)C(=O)O- InChIKey
ARBHXJXXVVHMET-UHFFFAOYSA-N- 分子式
- C6H11N3O3
- 平均分子量
- 173.17 g/mol
- 単同位体質量
- 173.08004122
概要
5-guanidino-2-oxopentanoic acid is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which one of the methyl hydrogens is substituted by a carbamimidamido group. It has a role as a mouse metabolite and a human metabolite. It is functionally related to a valeric acid. It is a conjugate acid of a 5-guanidino-2-oxopentanoate. It is a tautomer of a 5-guanidino-2-oxopentanoic acid zwitterion.
名称と識別子
- 優先名称
- alpha-keto-delta-Guanidinovaleric acid
- IUPAC
- 5-(diaminomethylideneamino)-2-oxopentanoic acid
- 現地名
- 2-オキソアルギニン
- 英語名
- 5-(diaminomethylideneamino)-2-oxo-pentanoic acid
- 分子式
- C6H11N3O3
- 分子量
- 173.17
名称と別名
3715-10-45-carbamimidamido-2-oxopentanoic acidalpha-Keto-delta-guanidinovaleric acid2-Oxo-5-guanidinovaleric acidDTXSID001906325-((Aminoiminomethyl)amino)-2-oxopentanoic acidRefChem:555765DTXCID40113123847-966-72-oxoarginine5-guanidino-2-oxopentanoic aciddelta-Guanido-a-ketovaleric Acid
名称をさらに表示
α-ケト-δ-グアニジノ吉草酸5-グアニジノ-2-オキソペンタン酸2-オキソアルギニン5-カルバムイミドアミド-2-オキソペンタン酸2-オキソ-5-グアニジノペンタン酸5-グアニジノ-2-オキソ吉草酸-Guanido-α-ketovalericAcidAKA 2-OxoarginineArginine Impurity 33δ-Guanido-α-ketovaleric Acidδ-Guanido-α-ketovaleric Acidα-keto-δ-Guanidinovaleric acid
2-Oxo-5-guanidinopentanoate5-(diaminomethylideneamino)-2-oxopentanoic acid5-Guanidino-2-oxo-pentanoate5-[(diaminomethylidene)amino]-2-oxopentanoic acid2-Oxo-5-guanidino-pentanoate5-(DIAMINOMETHYLIDENEAMINO)-2-OXO-PENTANOIC ACIDdelta-Guanido-alpha-ketovaleric acid5-Guanidino-2-oxovaleric acid
物性
構造計算による物性
- XLogP
- -1.6
- 極性表面積
- 119 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 4
- 回転可能結合数
- 5
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 208
実験および物理化学的性質
Physical DescriptionSolid
物理化学的性質
- 融点
- 350 °C · >350 °C
- 沸点
- 331.8 · 331.8±44.0 °C(Predicted)
- 比重(密度)
- 1.45 · 1.45±0.1 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · -20°C Freezer, Under inert atmosphere
- 溶解性
- DMSO（微量）、メタノール（微量、加温）、水（微量）
- 外見
- 個体
- 酸解離定数(Pka)
- 2.54 · 2.54±0.54(Predicted)
- 色
- ホワイトからオフホワイト
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
毒性情報
TreatmentKidney dialysis is usually needed to relieve the symptoms of uremic syndrome until normal kidney function can be restored.
Health EffectsChronic exposure to uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease.
Exposure RoutesEndogenous, Ingestion, Dermal (contact)
Toxicity Summary
Uremic toxins such as alpha-keto-delta-guanidinoacetic acid are actively transported into the kidneys via organic ion transporters (especially OAT3). Increased levels of uremic toxins can stimulate the production of reactive oxygen species. This seems to be mediated by the direct binding or inhibition by uremic toxins of the enzyme NADPH oxidase (especially NOX4 which is abundant in the kidneys and heart) (A7868). Reactive oxygen species can induce several different DNA methyltransferases (DNMTs) which are involved in the silencing of a protein known as KLOTHO. KLOTHO has been identified as having important roles in anti-aging, mineral metabolism, and vitamin D metabolism. A number of studies have indicated that KLOTHO mRNA and protein levels are reduced during acute or chronic kidney diseases in response to high local levels of reactive oxygen species (A7869).
化学と産業
薬理情報
Metabolism/MetabolitesUremic toxins tend to accumulate in the blood either through dietary excess or through poor filtration by the kidneys. Most uremic toxins are metabolic waste products and are normally excreted in the urine or feces.
Cellular LocationsExtracellular
Metabolite PathwaysD-Arginine and D-Ornithine Metabolism
用途と製造
UsesNaturally produced by the body (endogenous).
応用分野
使用δ-Guanido-α-ketovaleric Acid is a useful flavouring ingredient and a component of Cheddar cheese flavour.
サプライヤー13 社
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