基本情報
- CAS
997-55-7- 標準SMILES
CC(=O)N[C@@H](CC(=O)O)C(=O)O- InChIKey
OTCCIMWXFLJLIA-BYPYZUCNSA-N- 分子式
- C6H9NO5
- 平均分子量
- 175.14 g/mol
- 単同位体質量
- 175.04807239
概要
N-acetyl-L-aspartic acid is an N-acyl-L-aspartic acid in which the acyl group is specified as acetyl. It has a role as an antioxidant, a nutraceutical, a mouse metabolite, a human metabolite and a rat metabolite. It is a N-acetyl-L-amino acid and a N-acyl-L-aspartic acid. It is a conjugate acid of a N-acetyl-L-aspartate(2-).
名称と識別子
- 優先名称
- N-Acetyl-L-Aspartic Acid
- IUPAC
- (2S)-2-acetamidobutanedioic acid
- 現地名
- N-アセチルアスパラギン酸
- 英語名
- N-Acetyl-L-aspartic acid
- 分子式
- C6H9NO5
- 分子量
- 175.14
名称と別名
N-Acetyl-L-aspartic acid997-55-7Acetyl-L-aspartic acidN-Acetylaspartate(2S)-2-acetamidobutanedioic acidAcetylaspartic acidL-Aspartic acid, N-acetyl-L-N-Acetylaspartic acidAcetyl aspartic acidN-acetyl-s-aspartic acid(S)-2-(acetylamino)butanedioic acidAspartic acid, N-acetyl-, L-
名称をさらに表示
(S)-2-(アセチルアミノ)ブタン二酸N-アセチル-L-アスパラギン酸N-アセチルアスパラギン酸アセチルアスパラギン酸AC-ASP-OHAc-L-Asp-OHn-acetylasparticacidn-acetyl-l-asparticaciN-AC-L-ASPD4001Ac-Asp-OhacetylasparticacidN-Acetyl-L-aspartic
DTXSID40897219(S)-2-(acetylamino)succinic acid445Y04YIWRCHEBI:21547NSC-128610n-acetyl aspartateAcetylaspartatic AcidN-Acetylaspartatic Acid
データベース識別子
- CAS
997-55-7
物性
構造計算による物性
- XLogP
- -1.1
- 極性表面積
- 104 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 5
- 回転可能結合数
- 4
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 212
実験および物理化学的性質
Chemical ClassesBiological Agents -> Amino Acids and Derivatives
Solubility
675 mg/mL
>26.3 [ug/mL] (The mean of the results at pH 7.4)
Melting Point137 - 140 °C
Physical Description
White odorless powder; [Acros Organics MSDS]
Solid
Collision Cross Section
131 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]
143.7 Ų [M+Na]+ [CCS Type: DT; Method: stepped-field]
129.21 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
131.3 Ų [M-H]-
物理化学的性質
- 融点
- 137 · 137-140 °C(lit.)
- 比旋光度
- 52 · 52 º (c=1, HAc)
- 沸点
- 425.3 · 425.3±35.0 °C(Predicted)
- 比重(密度)
- 1.422 · 1.422±0.06 g/cm3(Predicted)
- 貯蔵温度
- Sealed in dry,Room Temperature
- 溶解性
- Aqueous Acid (Slightly, Sonicated), DMSO (Slightly, Heated)
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 5 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Hazards SummaryCauses excitement and alteration of classical conditioning in acute intraperitoneal studies of rats; [RTECS] May cause irritation; [Acros Organics MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
毒性情報
Health EffectsChronically high levels of N-acetyl-aspartate are associated with Canavan Disease.
Toxicity Summary
The primary proposed functions of N-acetylaspartic acid include: 1) A neuronal osmolyte that is involved in fluid balance in the brain; 2) a source of acetate for lipid and myelin synthesis in oligodendrocytes, the glial cells that myelinate neuronal axons; 3) a precursor for the synthesis of the important neuronal dipeptide N-acetylaspartylglutamate; 4) N-acetylaspartic acid may also be involved in energy production from the amino acid glutamate in neuronal mitochondria. Excess amounts of N-acetyl-L-aspartic acid accumulated in plasma, spinal fluid, and urine have been found to be toxic. On the other hand, decreased concentration of N-acetyl-L-aspartic acid according to the in vivo spectrum of the brain has been related to disorders such as hypoacetylaspartia.
Carcinogen Classification
化学と産業
薬理情報
Tissue LocationsBasal Ganglia
Cellular LocationsCytoplasm
Metabolite PathwaysAspartate Metabolism
用途と製造
Uses
Amino acid found in the nervous system; [Merck Index]
This is an endogenously produced metabolite found in the human body. It is used in metabolic reactions, catabolic reactions or waste generation.
応用分野
用途有機合成原料。
使用Nutritional supplement; in forensic determination of age.
上流・下流製品情報
上流原料
関連反応
2 件
化合物ノート
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