N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]acetamide

• ChemBase编号: 90874
• 分子式: C20H41NO3
• 平均质量: 343.54444
• 单一同位素质量: 343.30864418
• SMILES: O=C(N[C@H]([C@H](O)CCCCCCCCCCCCCCC)CO)C
• Canonical SMILES: CCCCCCCCCCCCCCC[C@H]([C@@H](NC(=O)C)CO)O
• InChI: InChI=1S/C20H41NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)19(17-22)21-18(2)23/h19-20,22,24H,3-17H2,1-2H3,(H,21,23)/t19-,20+/m0/s1
• InChIKey: CRJGESKKUOMBCT-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]acetamide
• IUPAC传统名: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]acetamide
• 别名: C2 Dihydroceramide; N-[(1S,2R)-2-Hydroxy-1-(hydroxymethyl)heptadecyl]acetamide; D-erythro-1,3-Dihydroxy-2-acetamidooctadecane; D-erythro-2-Acetamido-1,3-octadecanediol; D-erythro-C2-Dihydroceramide; N-Acetyldihydrosphingosine; N-Acetylsphinganine; D-erythro-N-Acetylsphinganine; Dihydroceramide C2

登记号

• CAS号: 13031-64-6
• MDL号: MFCD00236495
• PubChem SID: 24892995; 162077583
• PubChem CID: 6610273

理论计算性质

• Acid pKa: 13.819925
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.5914407
• LogD (pH = 7.4): 4.5914407
• Log P: 4.5914407
• 摩尔折射率: 100.3732 cm^3
• 极化性: 40.01131 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; DMSO: soluble5 mg/mL (Dissolve in hot DMSO, then cool to RT.); ethanol: soluble5 mg/mL
• 外观: white solid; White to Off-White Solid
• 熔点: 118-119°C

安全信息

• 保存条件: -20°C Freezer
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (TLC)

详细说明

Apollo Scientific Ltd - OR6253T

May be used as a negative control for C2 Ceramide.

Sigma Aldrich - C7980

Biochem/physiol Actions
Inactive form of C2 ceramide; may be used as a negative control.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. C7980.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Toronto Research Chemicals - C262530

May be used as a negative control for C2 Ceramide.

参考文献

• Bielawska, A., et al., J. Biol. Chem., 268, 26226 (1993)