(5S,6R,7E,9E,11Z,14E)-6-{[(2S)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid

• ChemBase编号: 132641
• 分子式: C25H40N2O6S
• 平均质量: 496.6599
• 单一同位素质量: 496.26070801
• SMILES: CCCCC/C=C/C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@H](C(=O)NCC(=O)O)N
• Canonical SMILES: CCCCC/C=C/C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@H](C(=O)NCC(=O)O)N
• InChI: InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6+,10-9-,12-11+,16-13+/t20-,21+,22-/m1/s1
• InChIKey: YEESKJGWJFYOOK-GKWRKXFUSA-N

名称和登记号

名称

• IUPAC标准名: (5S,6R,7E,9E,11Z,14E)-6-{[(2S)-2-amino-2-[(carboxymethyl)carbamoyl]ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• IUPAC传统名: (5S,6R,7E,9E,11Z,14E)-6-{[(2S)-2-amino-2-(carboxymethylcarbamoyl)ethyl]sulfanyl}-5-hydroxyicosa-7,9,11,14-tetraenoic acid
• 别名: Leukotriene D4

登记号

• CAS号: 73836-78-9
• MDL号: MFCD00036839
• PubChem SID: 24896383; 162226918
• PubChem CID: 16219571

理论计算性质

• Acid pKa: 3.2901797
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.29961765
• LogD (pH = 7.4): -2.1007082
• Log P: 0.76293856
• 摩尔折射率: 140.4232 cm^3
• 极化性: 53.268963 Å^3
• 极化表面积: 149.95 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: true

分子性质

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 1230
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 23/24/25-39/23/24/25
• 安全公开号: 36/37-45
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301 + H311 + H331-H370
• GHS警示性声明: P260-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• 保存温度: -70°C

产品相关信息

• 纯度: ≥97%
• 浓度: ~50 μg/mL in methanol: water (7:3) containing 14 mM acetate buffer adjusted to pH 5.6 with NH4OH
• 运输包装: dry ice

详细说明

Sigma Aldrich - L5011

Biochem/physiol Actions
Slow reacting substance of anaphylaxis (SRS-A). Potent bronchoconstrictor and mediator of asthmatic and inflammatory processes. Increases cytosolic free Ca2+ in epithelial cells.
包装
Packaged under argon.