基本情報
- CAS
80434-82-8- 標準SMILES
O=C(O)CCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O- InChIKey
SXWGPVJGNOLNHT-VFLUTPEKSA-N- 分子式
- C20H30O6
- 平均分子量
- 366.4 g/mol
- 単同位体質量
- 366.20423867
概要
20-hydroxy-20-oxoleukotriene B4 is a member of the class of leukotrienes that is leukotriene B4 in which the terminal methyl group has undergone formal oxidation to the corresponding carboxylic acid. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a hydroxy carboxylic acid, a leukotriene and an alpha,omega-dicarboxylic acid. It is functionally related to a leukotriene B4. It is a conjugate acid of a 20-hydroxy-20-oxoleukotriene B4(2-).
名称と識別子
- 優先名称
- 20-Carboxyleukotriene B4
- IUPAC
- (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid
- 現地名
- 20-カルボキシロイコトリエンB4 (エタノール溶液)
- 英語名
- 20-Carboxy-leukotriene B4
- 分子式
- C20H30O6
- 分子量
- 366.45
名称と別名
80434-82-820-carboxyleukotriene B4DTXSID3013133585(S),12(R)-Dihydroxy-20-carboxy-6,8,10,14-eicosatetraenoic acid6,8,10,14-Eicosatetraenedioic acid, 5,12-dihydroxy-, (S-(R*,S*-(E,Z,E,Z)))-RefChem:483881DTXCID50174317720-Cooh ltb420-Carboxy-leukotriene B420-COOH-LTB420-carboxy-LTB4(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioic acid
名称をさらに表示
20-カルボキシロイコトリエンB4 (エタノール溶液)20-カルボキシLTB4(5S,6Z,8E,10E,12R,14Z)-5,12-ジヒドロキシイコサ-6,8,10,14-テトラエン二酸20-カルボキシロイコトリエンB420-carboxy Leukotriene B4 (20-carboxy LTB4)6,8,10,14-Eicosatetraenedioic acid, 5,12-dihydroxy-, (5S,6Z,8E,10E,12R,14Z)-
20-COOH-Leukotriene B420-CARBOXY-LEUKOTRIENEB420-hydroxy-20-oxoleukotriene B45S,12R-dihydroxy-6Z,8E,10E,14Z-eicosatetraene-1,20-dioic acid20-hydroxy-20-oxo-leukotriene B4(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenedioate20-carboxy Leukotriene B420-Carboxy-leukotriene- B4
物性
構造計算による物性
- XLogP
- 2.4
- 極性表面積
- 115 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 6
- 回転可能結合数
- 15
- 重原子数
- 26
- 形式電荷
- 0
- 複雑度
- 504
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Eicosanoids [FA03] -> Leukotrienes [FA0302]
Physical DescriptionSolid
Collision Cross Section189.0 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]
物理化学的性質
- 沸点
- 588.3 · 588.3±50.0 °C(Predicted)
- 比重(密度)
- 1.151 · 1.151±0.06 g/cm3(Predicted)
- 闪点
- 14 ℃ · 14℃
- 貯蔵温度
- 20 °C · −20°C
- 溶解性
- 50 mg/ml; · DMF: 50 mg/ml; DMSO: 50 mg/ml; Ethanol: 50 mg/ml; PBS pH 7.2: 1 mg/ml
- 外見
- Liquid
- 酸解離定数(Pka)
- 4.66 · 4.66±0.10(Predicted)
- 色
- Colorless to light yellow
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 39 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%)
安全データ
- wgk
- 3
- ridadr
- UN 1170 3/PG 2
- risk_code
- 11-36/37/38
- hazard_code
- F,Xi
- safety_code
- 16-26-36
化学と産業
薬理情報
Cellular LocationsExtracellular
Metabolite PathwaysAcetaminophen Action Pathway
応用分野
説明20-carboxy LTB4 is a metabolite of LTB4 in human neutrophils. In human leukocytes, LTB4 is inactivated by the enzyme LTB4 20-hydroxylase. The resulting 20-hydroxy LTB4 is further oxidized to 20-carboxy LTB4. LTB4 metabolism in isolated rat hepatocytes also results in production of 20-carboxy LTB4 along with other ω-oxidation products. The biological activity of 20-carboxy LTB4 is only about 2.6% compared to that of LTB4 in causing PMNL degranulation.
使用20-COOH-LTB4 is a leukotriene B4 metabolite and substrate for β-oxidation pathways.
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