(2R)-N-[2-({2-[(2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)disulfanyl]ethyl}carbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide

• ChemBase编号: 130778
• 分子式: C22H42N4O8S2
• 平均质量: 554.72088
• 单一同位素质量: 554.24440632
• SMILES: CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O
• Canonical SMILES: OCC([C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(CO)(C)C)O)O)(C)C
• InChI: InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1
• InChIKey: DJWYOLJPSHDSAL-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[2-({2-[(2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)disulfanyl]ethyl}carbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
• IUPAC传统名: pantethine
• 别名: D-泛酰巯基乙胺 水合物; LBF 因子; 双泛酰硫乙胺; 泛硫乙胺; D-泛硫乙胺; D-Pantethine hydrate; D-Pantethine

登记号

• CAS号: 16816-67-4
• EC号: 240-842-8
• MDL号: MFCD00151211
• PubChem SID: 24898273; 162225056
• PubChem CID: 452306

理论计算性质

• Acid pKa: 12.383449
• 质子受体: 8
• 质子供体: 8
• LogD (pH = 5.5): -3.379129
• LogD (pH = 7.4): -3.3791335
• Log P: -3.379129
• 摩尔折射率: 139.8344 cm^3
• 极化性: 54.91873 Å^3
• 极化表面积: 197.32 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: syrup

安全信息

• RTECS编号: ES4392700
• 德国WGK号: 2; 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 级别: analytical standard
• 杂质: ~20% water

详细说明

Sigma Aldrich - P3407

General description
Cell culture media are generally supplemented with D-Pantothenic acid (vitamin B5) an essential vitamin required for the synthesis of coenzyme-A (CoA) and the metabolism of proteins, carbohydrates, and fats. Cell culture media also contains the inter-convertible sulfur amino acids cysteine and cystine. Pantethine is a dimeric form of pantothenic acid linked by cysteamine bridging groups. The metabolic break-down of pantothine leads to the generation of pantetheine, an intermediate in Co-A biosynthesis. Pantetheine is further metabolized to two pantothenic acid and two cysteamine molecules. Cysteamine is likely to form mixed disulfide with cysteine in solution. The reported activities of pantothenic acid include its hypolipidemic and hypotriglyceridemic effects. The risks/benefits of using D-Pantehine as a cell culture supplement have not been explored.

Sigma Aldrich - P2125

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P2125.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.